NIST 07131514073D 1 1.00000 -984.01333 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 77 76 0 0 0 0 0 0 0 0999 V2000 -0.0755 1.1578 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 2.0664 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 3.6079 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 3.9804 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 3.5575 -2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 3.9205 -3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 3.5342 -4.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 3.8924 -6.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 3.5132 -7.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 3.8768 -8.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 3.5003 -9.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 3.8782 -11.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 3.5032 -12.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 4.0471 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 4.2334 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 5.3656 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 5.7618 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 3.8946 -13.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 3.6828 -15.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 3.9399 -16.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 3.8607 -17.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 4.7433 -15.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 2.2469 -15.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 1.0908 -15.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 4.4809 -16.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 0.1111 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 1.3890 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 1.2280 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 1.7733 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 1.8574 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 5.0670 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 3.5523 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 2.4753 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 4.0369 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 5.0021 -3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 3.4300 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 2.4534 -4.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 4.0288 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 4.9726 -6.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 3.3944 -6.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 2.4326 -7.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 4.0090 -7.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 4.9574 -8.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 3.3806 -8.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 2.4181 -9.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 3.9889 -9.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 4.9604 -11.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 3.3903 -11.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 2.4220 -12.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 3.9860 -12.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 4.0766 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 3.2562 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 3.8616 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 3.8230 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 5.5510 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 5.3293 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 6.2325 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 6.0441 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 6.2068 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 6.2289 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 4.9584 -13.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 3.3485 -13.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 3.2349 -16.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 4.9359 -16.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 3.9673 -18.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 4.6574 -17.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 2.9021 -17.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 4.8833 -14.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 5.7087 -15.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 2.1379 -16.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 2.1299 -14.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 0.1292 -15.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 1.1125 -14.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 1.1025 -15.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 5.3406 -16.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 4.3235 -17.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 3.6052 -15.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 6 7 1 0 3 14 1 0 3 4 1 0 3 15 1 0 7 8 1 0 14 16 1 0 15 17 1 0 8 9 1 0 13 18 1 0 4 5 1 0 18 19 1 0 9 10 1 0 19 20 1 0 2 3 1 0 20 21 1 0 10 11 1 0 19 22 1 0 5 6 1 0 19 23 1 0 11 12 1 0 23 24 1 0 1 2 1 0 22 25 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 17 60 1 0 18 61 1 0 18 62 1 0 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 23 70 1 0 23 71 1 0 24 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 25 77 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. > 2015-07-13 > R415111 > B3LYP/6-31G* > 0.0886 debye > -984.013331288 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.7077 0.0007 13.9759 0.0001 20.0980 0.0002 28.4886 0.0002 48.9980 0.0003 50.5367 0.0002 55.4348 0.0017 74.6044 0.0003 82.4789 0.0011 83.9252 0.0058 95.4441 0.0218 100.3678 0.0079 104.8513 0.0016 110.6535 0.0120 119.5807 0.0287 129.7274 0.0098 142.8949 0.0043 145.7812 0.0062 152.0946 0.0142 156.6977 0.0086 170.6617 0.0045 172.3838 0.0067 182.3730 0.0218 187.1457 0.0214 204.6511 0.0347 217.4942 0.1035 221.8536 0.0111 238.6316 0.0991 242.0530 0.0064 253.6943 0.1415 261.2895 0.0544 278.5634 0.0333 283.4259 0.1057 294.6998 0.0523 312.0772 0.0153 316.3295 0.0607 318.4770 0.0202 344.0941 0.0284 357.4378 0.2119 364.3217 0.0499 380.3923 0.3274 392.3628 0.0738 410.2720 0.2332 433.1963 0.3045 447.2714 0.1183 473.6611 1.0036 482.0621 0.6200 498.7079 0.1628 519.4080 0.1921 552.1166 0.9227 589.7718 0.8061 689.9853 0.5244 710.9433 0.2558 737.6892 0.8385 738.4813 6.2735 740.7236 0.6955 750.4427 0.3423 766.7544 0.1523 772.9916 0.3267 774.6385 4.1671 781.0360 3.6575 788.3101 0.5879 792.7254 5.0508 800.3778 2.3072 822.0977 0.4359 860.2757 0.2718 893.2296 0.2853 907.7085 4.3002 914.0386 4.7792 921.7413 4.8488 957.3887 0.2047 966.4573 3.7077 969.6879 2.1071 996.6049 0.1165 1002.4568 2.8800 1005.1657 1.0969 1027.3747 0.2449 1030.5012 1.1433 1036.1637 1.0067 1038.4682 0.2498 1046.8655 0.8729 1050.8505 0.4301 1054.5014 0.4642 1056.4540 0.2091 1062.1080 1.6115 1064.7269 1.8765 1066.1236 0.7326 1066.8704 0.8016 1072.8464 0.1091 1073.0529 0.0243 1074.7427 0.0333 1075.5839 0.2122 1082.9621 0.5626 1090.1700 1.2259 1099.0208 1.4110 1111.7548 1.6749 1128.3348 0.3262 1142.1014 0.5853 1146.4883 0.2086 1196.7853 1.3963 1201.2714 4.0011 1212.6900 1.3709 1213.9759 1.4677 1228.8159 0.2001 1238.4204 0.0331 1241.5321 2.0923 1246.7567 1.8528 1269.7918 0.2514 1276.5747 0.0972 1299.2376 0.0479 1305.9279 0.6153 1314.6708 0.2127 1316.7195 0.0650 1324.7553 0.7770 1329.8112 0.9471 1336.3016 1.7409 1339.9858 0.3950 1341.4875 1.1149 1346.8495 1.1271 1349.2751 2.1951 1356.2559 0.8944 1356.7312 0.0734 1359.8495 2.2018 1363.4019 1.7493 1365.2588 0.8830 1376.9247 2.8294 1382.6232 3.2383 1383.1385 3.0083 1394.1983 0.4105 1400.6771 0.1730 1405.6760 0.4483 1413.9920 0.1653 1417.4692 0.2053 1419.8199 1.7072 1424.9453 0.5069 1425.9134 0.7649 1427.8833 0.0096 1429.1254 0.2899 1437.0090 3.5784 1438.6228 3.7821 1441.4955 2.0336 1443.0485 2.4052 1447.7281 3.9079 1448.0528 4.3497 1505.8967 0.3132 1508.1393 0.3958 1511.9724 0.0874 1512.1701 0.0500 1513.4782 0.2683 1514.1675 0.3929 1515.0516 0.2322 1515.9817 0.0795 1519.5620 0.0911 1522.4958 1.8043 1523.8797 5.4125 1524.7575 1.9307 1525.6241 0.8342 1526.5578 0.0092 1530.4290 0.6593 1530.7586 4.4358 1531.6408 2.9475 1533.5635 4.4174 1536.0754 2.4547 1537.2212 5.7411 1538.0499 1.7480 1540.0767 1.5027 1542.4232 9.2253 1543.5722 6.7389 1544.1747 2.2592 1546.0908 3.2648 1546.3715 0.9659 1549.3224 5.2779 1549.7249 2.1093 3009.2848 0.0356 3010.2813 0.0627 3010.7710 0.9284 3013.1640 0.2608 3013.3463 1.5595 3015.8158 6.6291 3020.0351 0.1639 3021.4248 4.1454 3024.1208 9.9388 3024.3102 9.7571 3026.3823 120.8343 3027.5657 4.0967 3030.8933 45.9092 3031.2429 0.2172 3031.9119 0.1836 3034.1553 27.3822 3035.1104 3.4727 3035.7491 74.8297 3038.7299 115.5858 3041.2346 0.7242 3043.1150 17.9448 3046.0811 21.0522 3049.3373 16.3912 3049.9949 13.9870 3050.9988 12.3429 3051.2617 18.1156 3051.5959 7.4364 3053.9886 1.6356 3055.8396 46.3784 3056.5972 35.2080 3060.2639 9.0917 3062.5788 30.1690 3063.8728 55.2960 3066.2271 10.4887 3067.1482 26.0102 3070.3610 22.3971 3074.7730 44.1432 3079.6525 32.5226 3083.2192 130.2740 3086.4141 188.9447 3107.5034 33.2274 3107.5331 41.6916 3110.4855 44.2030 3110.4968 17.4318 3112.4598 74.0064 3113.3702 50.3150 3118.1186 54.3762 3121.0202 42.0079 3126.0377 61.7628 3126.0984 53.4888 3143.3813 32.6259 3143.4253 30.2486 > 0.63227 GHz 0.03022 GHz 0.02989 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$