NIST 07111211303D 1 1.00000 -1267.79937 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 59 63 0 0 0 0 0 0 0 0999 V2000 3.8221 2.1938 -0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 2.0952 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 2.8869 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 4.3388 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 4.3881 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.5712 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 3.7426 2.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 4.3975 3.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 3.7458 4.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 2.7788 4.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 1.8272 3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 2.5784 2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 4.4780 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 3.5816 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 1.5973 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 1.3162 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 2.1696 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 5.4645 2.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 2.3804 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 1.2235 -3.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 0.8563 -4.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 0.4873 -3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 -0.6847 -3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2769 -1.5612 -3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1633 -1.2733 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1943 -2.1489 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3667 -3.3337 -2.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 -3.6347 -3.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4660 -2.7568 -3.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 1.0337 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 2.4597 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8655 2.8530 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 4.8812 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 4.8085 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 5.4251 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 3.9867 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 4.0638 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 4.5630 5.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 3.2140 4.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 3.3358 5.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 2.2261 5.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0787 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 1.2770 3.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 2.9618 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 4.8510 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 5.3657 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 3.9865 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 0.6463 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 1.4039 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 0.2814 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 1.5440 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 2.2148 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 0.8993 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 -1.0226 -4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0455 -0.3576 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8682 -1.9094 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1735 -4.0153 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6255 -4.5521 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 -2.9923 -4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 12 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 14 1 0 16 15 1 0 14 6 1 0 1 16 1 0 15 12 1 0 7 13 1 0 17 15 1 0 14 17 1 0 8 18 2 0 3 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 29 2 0 29 28 1 0 28 27 2 0 27 26 1 0 26 25 2 0 24 25 1 0 2 30 1 0 2 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 6 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 0 11 43 1 0 12 44 1 0 13 45 1 0 13 46 1 0 14 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 22 53 1 0 23 54 1 0 25 55 1 0 26 56 1 0 27 57 1 0 28 58 1 0 29 59 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. > 2012-07-11 > R263866 > B3LYP/6-31G* > 7.1009 debye > -1267.79937156 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.2612 0.0091 18.8973 0.1624 26.1655 1.1708 34.4620 1.1935 43.8553 0.2409 56.1037 1.0698 63.9721 1.1431 89.5001 0.9510 109.1467 0.0816 116.4879 2.0384 143.8225 1.1365 160.2492 0.6405 169.4156 0.1494 197.1705 0.3248 222.4813 4.1634 247.9510 2.4881 259.5427 3.0518 278.3685 0.8895 281.7731 2.6887 289.0723 0.9701 300.7692 1.3531 334.8180 1.4724 343.2570 1.4399 362.9663 0.0666 385.5527 4.9230 393.4282 1.5562 413.1536 0.0130 421.7414 5.4985 439.1719 1.7568 459.9018 4.7429 487.5291 9.6478 496.2063 1.5499 498.1048 6.3401 509.9067 1.5122 536.3543 1.0977 547.7234 0.9829 563.5640 40.8030 572.3694 4.3197 580.3085 4.8646 610.2500 1.7914 632.5437 0.7937 639.3842 0.7662 662.8126 8.5366 689.1026 12.7835 715.7788 9.3235 739.5880 2.8854 748.9474 3.3436 778.5967 5.3686 780.5371 43.3186 802.1564 7.2664 841.4875 3.4505 852.8534 1.2317 855.4789 5.0656 868.3952 0.0522 876.3980 11.0280 887.9115 5.0738 891.7487 0.3347 898.9292 0.1650 914.7048 0.4337 921.9445 6.7920 931.0803 2.5392 931.5284 0.0998 949.5287 2.5747 952.3303 3.3260 968.3945 0.0005 977.3442 7.6963 998.5689 0.4739 1006.2662 3.0354 1013.1256 2.1560 1016.6364 3.3036 1023.4970 11.2950 1040.2507 6.0571 1041.2062 38.8897 1055.9755 8.1760 1056.7323 7.4353 1060.5939 15.5499 1072.4472 3.6765 1084.7050 21.7844 1095.0150 15.9688 1100.2879 10.1456 1110.6208 11.4438 1115.8864 7.3996 1125.7462 10.4728 1134.8546 31.4812 1149.9828 14.6951 1167.2453 12.2143 1181.8046 387.5626 1186.1788 140.4198 1192.5799 6.5327 1195.1187 2.7312 1205.9454 295.8133 1217.7136 6.9084 1221.0548 34.5497 1226.6193 75.5097 1242.8095 2.6548 1245.1004 7.6934 1260.7732 7.6938 1271.3925 2.3528 1296.0009 0.0637 1299.5846 29.8878 1305.7416 76.2785 1324.0034 83.3835 1324.9311 11.4250 1333.8038 32.2004 1338.5648 4.5998 1349.2597 112.6422 1360.9966 5.9736 1365.9576 0.4804 1369.7655 61.6007 1372.9679 14.8816 1374.2176 23.6411 1375.5543 21.2261 1383.8973 65.0678 1384.9689 60.9808 1390.3812 49.5395 1392.8206 1.6828 1397.4859 1.2822 1406.7775 16.0204 1410.2363 15.9337 1413.6588 0.3874 1414.6490 20.6145 1420.5883 8.3349 1426.4028 13.7518 1453.7587 83.8106 1457.0539 36.0096 1497.4319 19.8387 1498.7919 1.0817 1505.7456 6.2582 1513.6789 5.3021 1515.8627 4.1430 1521.3273 6.5971 1525.0727 9.6013 1529.6632 2.8444 1537.9933 10.0236 1546.4725 11.3761 1547.2415 1.8904 1633.9164 18.3246 1659.9044 20.4446 1686.9805 262.2146 1752.6614 318.9717 1804.2768 256.7597 2868.5294 46.7334 2881.6041 57.6509 2908.3107 90.0619 2973.3214 41.3148 3022.1975 36.4498 3030.1790 10.3957 3037.1049 19.5108 3041.7202 5.3223 3041.8661 17.7980 3043.8258 26.7392 3054.2547 25.8617 3056.9347 53.5311 3059.4082 10.9160 3063.4892 61.0091 3068.9360 62.1531 3074.6600 38.0843 3081.1782 37.5246 3085.9244 55.5604 3099.7707 23.9483 3108.1089 27.2816 3118.8513 35.3218 3119.2344 11.2601 3120.6412 12.7305 3180.9466 0.4797 3185.2064 3.6539 3189.8544 0.0489 3198.7283 12.0934 3206.4236 29.3635 3214.8300 19.6097 3226.4943 13.5684 > 0.35928 GHz 0.06109 GHz 0.05581 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$