NIST 07231506523D 1 1.00000 -2345.69425 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 101106 0 0 0 0 0 0 0 0999 V2000 4.1897 2.6758 -0.3580 Al 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 3.4564 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 2.0657 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 2.7397 0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 3.8412 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 5.1953 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 4.7950 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 5.7022 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 7.0678 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 7.0538 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 5.6779 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 5.2475 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 1.7433 -2.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9907 2.1951 -3.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 3.5696 -3.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 3.9105 -2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 2.7932 -1.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 0.3745 -2.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -1.5394 -1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 -0.1957 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.5655 -0.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -0.2402 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -1.5694 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 0.2878 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 1.6529 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 8.2286 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 8.2626 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 8.7258 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 4.5013 -3.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 1.3579 -4.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0221 0.6820 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 -2.6448 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -2.7152 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 -3.3217 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 1.1976 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 4.3493 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 4.5554 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 2.3637 1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4455 2.2827 2.7022 Si 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 4.0193 3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 1.1825 3.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 1.5745 2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 8.6760 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 1.0258 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -3.2499 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 5.1634 -5.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 5.9210 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 4.5593 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6799 5.9894 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 -0.2733 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 0.4781 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -0.3970 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 7.9793 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 9.0757 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 9.0967 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 8.0294 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 9.5782 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 7.9243 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 9.0337 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4453 5.2828 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 3.9465 -4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 0.5884 -4.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1506 1.9884 -5.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5941 0.1002 -4.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6925 1.4281 -3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7105 0.0063 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -3.4385 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -2.2602 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.3726 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 -3.4990 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -4.1330 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -3.7297 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -2.5673 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 0.2080 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 1.6300 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 5.3287 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 3.9231 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 5.1986 3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 3.5976 4.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 5.0199 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 3.9876 4.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 4.6931 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 4.4742 3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 1.1262 4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 0.1568 3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 1.5669 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 2.1851 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 1.5324 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 0.5565 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 9.5121 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 9.0023 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 7.8606 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 0.4001 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 1.9961 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 0.5581 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -4.0353 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -2.4871 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -3.6912 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2210 5.8215 -5.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 4.4077 -5.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 5.7608 -4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 22 21 1 0 23 22 2 0 19 23 1 0 18 20 1 0 6 11 1 0 22 24 1 0 24 25 2 0 8 12 1 0 10 26 1 0 14 13 1 0 9 27 1 0 5 6 2 0 27 28 1 0 11 10 2 0 15 29 1 0 3 2 2 0 14 30 1 0 25 3 1 0 30 31 1 0 9 8 2 0 19 32 1 0 15 14 2 0 23 33 1 0 16 15 1 0 33 34 1 0 17 16 1 0 3 35 1 0 17 13 1 0 2 36 1 0 12 16 2 0 36 37 1 0 4 1 1 0 1 17 1 0 25 4 1 0 13 18 2 0 38 39 1 0 20 19 2 0 39 40 1 0 4 5 1 0 39 41 1 0 2 5 1 0 39 42 1 0 1 38 1 0 8 7 1 0 26 43 1 0 10 9 1 0 35 44 1 0 7 11 1 0 32 45 1 0 21 20 1 0 29 46 1 0 6 47 1 0 7 48 1 0 12 49 1 0 18 50 1 0 21 51 1 0 24 52 1 0 26 53 1 0 26 54 1 0 27 55 1 0 27 56 1 0 28 57 1 0 28 58 1 0 28 59 1 0 29 60 1 0 29 61 1 0 30 62 1 0 30 63 1 0 31 64 1 0 31 65 1 0 31 66 1 0 32 67 1 0 32 68 1 0 33 69 1 0 33 70 1 0 34 71 1 0 34 72 1 0 34 73 1 0 35 74 1 0 35 75 1 0 36 76 1 0 36 77 1 0 37 78 1 0 37 79 1 0 37 80 1 0 40 81 1 0 40 82 1 0 40 83 1 0 41 84 1 0 41 85 1 0 41 86 1 0 42 87 1 0 42 88 1 0 42 89 1 0 43 90 1 0 43 91 1 0 43 92 1 0 44 93 1 0 44 94 1 0 44 95 1 0 45 96 1 0 45 97 1 0 45 98 1 0 46 99 1 0 46100 1 0 46101 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-23 > R388099 > B3LYP/6-31G* > 0.3081 debye > -2345.69425307 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.8361 0.0450 15.8137 0.0038 22.5041 0.0758 26.2875 0.0356 35.3807 0.0073 40.1430 0.0383 42.8360 0.4977 43.9906 0.3401 47.6167 0.0486 51.2363 0.0110 53.7340 0.0044 57.5925 0.0384 59.7299 0.0040 62.0951 0.0118 64.6139 0.0391 69.9348 0.0232 81.3398 0.1238 83.9615 0.1529 93.6567 0.3932 108.2050 0.7844 117.7957 1.7359 120.5210 1.1507 126.1074 1.1513 131.1432 0.3545 142.1924 0.1780 147.8871 0.0233 150.7323 0.2247 154.6628 0.3662 166.1843 0.0916 169.2848 0.1067 172.2063 0.1484 177.8945 0.1053 180.8404 0.0920 187.2167 0.1391 190.1950 0.0726 197.7932 0.3163 201.9386 0.2104 202.7794 0.3677 206.6161 0.1675 208.8264 0.0173 210.3343 0.0028 213.9957 0.2269 222.3333 0.0410 231.0590 2.2600 234.6037 1.4444 240.3402 0.0694 245.2681 1.4238 249.3329 8.2530 254.0402 0.1764 262.1595 3.8850 266.1752 2.0046 274.9885 4.7252 290.7204 2.4970 294.7339 2.6563 300.2911 1.7818 305.1336 0.1842 310.3018 0.7079 318.5559 1.4263 321.8177 1.8790 332.7779 12.9651 337.7656 6.0355 339.0888 10.6122 351.9801 1.9838 352.7007 6.6366 367.3338 12.9955 414.2297 20.1050 421.5512 0.8880 440.2537 0.6205 443.4571 4.1414 459.7640 4.2331 472.9150 0.2363 487.0699 15.0305 510.8834 12.3270 511.4896 13.8072 522.7968 4.4111 525.2168 1.5867 542.3030 3.5545 543.3542 1.5043 544.6973 2.1049 592.2499 0.9577 592.8968 11.1183 613.8810 0.8617 619.4332 1.2570 646.8948 1.6820 655.0563 5.9003 662.5928 0.2124 666.0866 9.4223 677.9226 5.0853 685.3714 5.8040 686.5590 10.3789 692.9186 0.1311 694.3795 12.7842 709.9730 4.6075 711.1159 28.5620 721.6436 14.2422 729.7107 5.9511 732.9073 6.8542 739.3435 6.6558 745.2201 3.2171 749.1890 26.4316 757.5465 6.1564 765.5618 1.0305 770.7319 6.8950 779.2666 18.1605 782.5541 19.8172 789.1561 0.9543 789.8609 0.2620 790.4254 2.4136 795.1597 0.0006 802.7968 12.4451 826.4014 2.2188 828.5553 0.1597 832.8143 3.2360 879.1391 61.4537 880.6540 16.2955 881.8088 67.9553 885.7423 7.0981 887.1819 16.1030 891.0788 12.4059 892.3869 53.3423 910.9996 65.6109 927.1841 30.6890 934.8092 0.3111 938.1023 0.3270 948.5790 17.7295 952.9582 13.6612 967.9285 42.1836 970.3150 7.8721 977.2136 4.9575 978.2074 24.6736 988.5452 15.3244 995.4401 0.0529 1015.7329 412.8589 1028.1507 218.6349 1033.8334 4.8103 1052.5686 8.5783 1053.6125 64.7282 1072.9321 9.5192 1073.5907 11.3637 1084.0865 1.2453 1084.4578 1.6623 1088.8990 38.7111 1089.0223 0.6882 1093.4205 9.3872 1093.5003 41.3958 1095.5702 3.0846 1096.4471 0.3379 1106.4260 0.8997 1107.8291 6.5567 1136.0198 41.8744 1137.0871 4.1673 1137.9140 0.4547 1151.0310 3.5816 1152.2825 3.3631 1158.4267 2.4644 1166.6350 4.3328 1169.1528 13.4780 1170.1072 28.4414 1171.6415 12.4446 1261.1938 46.9015 1262.9206 2.2001 1280.5480 4.8821 1295.8234 0.0680 1298.2065 0.5839 1300.1506 2.8486 1304.4346 0.4299 1305.4328 0.0873 1320.2892 39.2289 1323.1900 0.1212 1326.5106 30.8873 1327.1801 28.9486 1333.8319 1.5522 1335.1750 24.4291 1336.9820 20.9939 1341.7263 12.8993 1347.9792 18.0250 1360.5764 1.3729 1361.7258 76.4016 1363.5449 0.6571 1365.8411 1.6269 1369.1828 5.6727 1370.1721 57.2546 1370.4498 44.7868 1370.7378 3.5956 1372.5374 2.7822 1376.5564 28.2239 1389.5540 1.7008 1390.9863 6.8580 1397.3941 2.3124 1401.6522 92.3781 1414.1156 17.0150 1416.3465 7.1540 1431.8935 0.6266 1432.1258 0.4815 1434.4356 3.7297 1434.6705 6.2661 1435.8433 5.8583 1437.5741 2.1780 1438.2669 5.0534 1438.6669 4.7559 1488.3549 0.1984 1490.7803 2.0991 1493.7917 2.3023 1500.1491 1.8092 1502.9266 67.1172 1503.7957 0.4472 1509.9407 0.0659 1511.1357 12.8234 1511.1731 5.0038 1512.8847 1.2597 1515.1473 2.9395 1515.5498 4.0368 1521.6692 4.5410 1521.8632 5.0716 1522.5330 2.8756 1523.0999 8.8124 1523.6088 2.3770 1523.9149 7.0449 1524.6061 1.7164 1525.0193 0.0765 1526.0699 6.7080 1526.3795 0.8055 1527.0661 2.6407 1527.9374 0.8616 1532.2326 16.0133 1533.2548 2.6082 1533.9257 0.8992 1535.6337 5.4794 1535.8008 3.7232 1536.7362 0.3987 1538.8855 10.2479 1539.3683 2.5338 1548.9476 0.5976 1550.0667 0.1169 1561.3681 0.5533 1563.3062 0.0796 1634.2318 5.4336 1644.4876 1.1611 1722.4360 19.9307 1724.7581 2.2959 1733.1238 164.6299 1746.5070 1.6720 3030.6189 5.4852 3035.7515 18.4170 3035.7831 7.3974 3037.7139 38.6275 3038.5861 6.2757 3039.7761 35.6610 3040.1617 36.9636 3040.3211 24.7574 3041.4085 55.9738 3043.2739 18.2191 3044.1269 57.1284 3044.1638 2.6183 3044.5541 53.1943 3044.6884 102.9282 3045.0539 33.9241 3051.8120 23.9412 3052.4684 61.2717 3054.9540 15.8226 3056.5397 65.9644 3067.5822 14.0176 3068.0574 17.3313 3071.9818 19.8868 3072.6176 18.7217 3076.3784 8.4096 3079.2913 20.0093 3080.8293 5.3587 3087.7015 27.3198 3099.6353 10.2206 3102.8360 9.1286 3105.8576 10.7497 3109.2522 42.3960 3111.3075 71.6659 3111.7123 85.6849 3111.8612 62.5216 3111.9784 33.1233 3114.3944 13.1905 3116.8255 18.6427 3118.8915 34.0273 3119.5458 32.8713 3119.9937 80.0001 3120.3372 8.0531 3120.6418 26.7365 3120.8829 56.1197 3122.2546 37.1739 3124.1962 71.7989 3126.7485 10.6991 3128.3518 71.1525 3131.2183 16.0411 3134.3121 36.7014 3207.1710 10.1081 3207.3400 21.7828 3208.1951 9.8757 3208.3324 12.0961 3318.8116 31.0292 3337.6667 88.4069 > 0.06874 GHz 0.06478 GHz 0.04185 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$