NIST 08031214553D 1 1.00000 -1534.42914 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 119118 0 0 0 0 0 0 0 0999 V2000 0.9664 23.9817 -4.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 24.3164 -3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 25.8189 -3.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 26.1494 -2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 27.6517 -2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 27.9825 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 29.4848 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 29.8156 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8268 35.3153 3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8260 34.9842 2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1363 36.8182 3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5162 33.4819 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5154 33.1510 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 31.6487 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 31.3179 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8188 43.2100 6.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 41.7878 5.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1899 44.1481 4.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6373 43.8066 6.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6876 40.9186 5.3361 C 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19.4255 47.0808 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9034 45.8123 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5844 46.8438 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1065 48.1123 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7868 45.9327 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2646 44.6651 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5836 43.6329 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1056 44.9013 3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3355 44.1665 5.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8020 42.8980 4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5601 46.6593 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0380 45.3910 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3571 44.3594 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8791 45.6279 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3333 47.3859 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8113 46.1174 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6523 46.3544 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1303 45.0858 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 15 1 0 9 10 1 0 9 11 1 0 10 12 1 0 11 23 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 18 1 0 16 19 1 0 17 20 1 0 18 35 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 39 1 0 33 34 1 0 33 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 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. > 2012-08-03 > 67979-79-7 > B3LYP/6-31G* > 0.1026 debye > -1534.42914403 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 2.5283 0.0000 8.1725 0.0005 10.1308 0.0002 12.7215 0.0003 17.0147 0.0002 23.1074 0.0009 25.2596 0.0001 28.8055 0.0015 35.7141 0.0003 43.6647 0.0011 47.9575 0.0018 49.1895 0.0023 50.2673 0.0004 51.2660 0.0016 59.8200 0.0045 62.9465 0.0029 67.5889 0.0002 71.6796 0.0059 82.4775 0.0024 84.5231 0.0016 87.5013 0.0075 88.9063 0.0028 91.6269 0.0037 97.0778 0.0032 105.8776 0.0254 107.7753 0.0060 112.8941 0.0029 115.4478 0.0123 118.7663 0.0020 123.8145 0.0115 126.5843 0.0048 133.6764 0.0005 138.6453 0.0059 140.0845 0.0096 142.1444 0.0056 146.4795 0.0132 149.1898 0.0013 159.1438 0.0012 161.4955 0.0017 162.5729 0.0014 166.5383 0.0006 174.0196 0.0003 174.6397 0.0004 177.4409 0.0019 178.1038 0.0002 186.1876 0.0145 196.4874 0.0486 212.3915 0.0294 223.5611 0.0258 235.8969 0.0039 238.9199 0.1013 250.0479 0.0013 252.4888 0.0597 253.1348 0.0040 266.1747 0.0019 279.7417 0.0138 290.7016 0.0256 313.1999 0.0212 330.6366 0.0203 345.6442 0.0484 365.1238 0.0553 377.6048 0.1033 393.4683 0.0737 399.4934 0.0827 411.7048 0.1448 426.5688 0.0091 443.5906 0.0360 455.3812 0.0385 465.1682 0.1567 476.1569 0.0236 484.2537 0.1412 503.5179 0.1920 510.2101 0.0595 518.7374 0.0057 519.2437 0.0252 529.4573 0.1218 603.1338 2.5609 738.4255 0.0395 738.7134 3.5767 739.1693 5.6452 739.5237 3.5530 739.9231 0.0977 740.3904 5.3025 740.7936 5.5509 742.0322 0.4054 742.2844 0.1473 747.3107 0.6944 748.5266 1.1626 758.5861 0.0201 759.3733 0.0081 776.8273 0.4175 777.7275 0.4345 802.2645 0.0552 804.3747 0.1173 805.5180 0.2412 834.7745 0.2480 839.1261 0.3719 850.1288 0.6173 864.2128 0.2722 878.2033 0.0112 880.8996 0.1750 904.3755 1.5427 905.0092 1.5308 918.7495 0.2447 919.6868 0.2813 948.3973 1.4130 955.2919 0.1675 960.0844 0.2313 961.1754 0.0943 980.1197 0.7308 985.2466 0.0481 987.8284 0.1798 989.9728 0.1021 991.4508 0.0699 996.4321 0.5693 997.7966 0.0465 1002.6617 0.1958 1005.3832 0.0454 1016.0320 0.1033 1020.3124 0.1446 1022.5322 0.0417 1025.2351 0.0635 1030.5304 0.4225 1034.0161 0.3686 1036.9316 0.0267 1040.5050 0.0138 1048.7182 0.2788 1053.0245 0.3125 1056.0312 0.1531 1058.8099 0.0593 1062.5126 0.1067 1064.8154 0.0239 1066.1817 0.0687 1069.1220 0.0412 1070.9010 0.0074 1071.1986 0.0270 1072.4394 0.0281 1073.5546 0.1462 1074.1745 0.0196 1074.4412 0.0706 1076.1245 0.0134 1076.4643 0.0933 1078.0443 0.1152 1078.3412 0.0263 1078.9787 0.0380 1079.7843 0.4066 1092.7256 0.5848 1106.6085 0.4705 1113.7525 0.2769 1127.4161 0.3312 1147.6463 1.6525 1151.9220 0.5426 1156.4978 2.1642 1168.6224 3.5171 1198.9712 0.7387 1208.5165 2.3463 1221.0932 0.2942 1222.5632 0.1278 1226.4071 1.0291 1229.5157 6.6466 1232.6665 4.2448 1238.0974 0.1126 1241.8602 3.0119 1250.8798 0.4162 1251.9649 0.0631 1258.9834 0.1741 1259.7394 0.5743 1269.8241 0.0538 1274.7187 1.6485 1279.1208 0.2209 1280.7712 0.5607 1282.8759 1.4397 1296.1451 0.2436 1299.6989 0.4533 1301.0826 0.6462 1302.5981 0.1497 1312.3758 0.1742 1320.0089 1.2876 1321.0144 0.1538 1321.9593 0.0929 1325.1779 0.1241 1334.4843 0.9418 1334.8881 0.1500 1336.1581 0.2566 1336.8213 0.5715 1337.5192 0.0038 1339.7488 0.4895 1341.1406 0.8565 1341.6189 0.1558 1344.6806 0.3532 1345.3490 0.3424 1346.6388 0.1023 1347.7104 0.4973 1349.1478 0.3412 1350.4859 0.5583 1351.3175 0.5963 1353.0943 0.0621 1353.9053 0.3256 1354.9405 0.0695 1355.8734 0.0443 1356.7471 0.1122 1357.7907 0.0188 1358.7136 0.0107 1361.7435 1.7673 1368.8738 0.5632 1377.0306 1.7159 1382.2086 4.1554 1391.5997 1.0093 1393.6886 2.1392 1398.3325 3.8307 1405.8760 0.4919 1407.1078 1.1989 1411.6656 0.7353 1416.3464 0.5817 1420.1055 0.2861 1420.9703 1.2572 1424.9784 0.1293 1425.4039 1.1651 1426.0987 0.2785 1426.2226 0.5792 1426.6284 0.7239 1427.3120 4.3148 1428.4122 0.0881 1428.9016 0.4295 1428.9889 0.9668 1429.3743 1.2211 1441.0659 0.9560 1441.3924 3.3504 1442.4547 1.0041 1443.2826 6.8017 1508.7455 0.1473 1510.5855 1.0367 1512.7555 0.0070 1512.8602 0.0137 1512.9971 0.0523 1513.1428 0.0326 1514.1002 0.4409 1514.3297 0.1264 1514.5012 0.0212 1514.9323 0.0523 1515.3227 0.3981 1516.3433 0.2750 1516.5091 0.0328 1517.4403 0.6500 1517.7107 0.0377 1518.0823 0.1987 1518.4814 0.3523 1520.5024 0.8355 1521.3493 0.0947 1522.3019 1.8005 1525.5281 0.0663 1525.7394 0.3866 1528.8530 2.2582 1529.7683 2.6461 1529.8044 4.9878 1530.1001 1.0144 1530.7996 5.8899 1531.0642 1.4978 1531.6727 2.5872 1534.3724 0.5212 1535.0945 1.2786 1536.9155 3.8014 1539.0144 0.6974 1539.6304 0.4104 1540.9091 3.5378 1542.7524 1.5037 1542.9485 1.3040 1545.2126 0.0040 1545.4931 0.0502 1546.7467 6.8816 1547.1909 6.4914 2996.4413 13.2053 2998.3840 3.3735 3006.5531 9.2007 3008.8954 0.2498 3009.1209 0.1138 3009.1338 0.0366 3009.2912 0.0035 3009.7460 0.2560 3010.0493 1.2898 3010.4818 0.0506 3010.5044 0.1044 3011.1409 2.4239 3011.5937 1.8566 3011.8564 4.5105 3012.3386 0.7002 3012.5257 0.9647 3013.3156 0.1699 3013.5496 0.8342 3014.1942 1.1464 3014.4278 0.6940 3014.9986 11.2397 3015.9919 1.7386 3016.3499 1.9055 3018.5583 23.8653 3019.2509 0.5921 3020.4385 16.1995 3022.4007 17.5160 3023.6598 33.7254 3024.1971 4.0645 3025.7467 8.3927 3027.4802 27.3238 3028.0436 40.2742 3029.5448 357.6484 3029.6339 304.1736 3030.0586 1.7522 3030.1245 0.1291 3030.4707 2.5049 3030.8793 0.0260 3031.0359 0.1956 3031.1812 0.7264 3031.7807 3.8867 3032.2817 1.3026 3033.1650 110.9334 3034.2816 1.2405 3034.6148 0.1353 3036.2423 52.9425 3037.3118 12.5009 3038.0087 3.9128 3038.6866 4.4914 3040.3874 13.9329 3041.1459 44.4621 3041.5151 44.2301 3043.3549 2.3480 3043.7678 2.1980 3044.8908 11.9163 3047.2139 5.5150 3049.2350 1.2649 3049.5428 0.7548 3052.3254 76.7896 3055.2953 0.6037 3055.9481 0.7226 3061.5304 2.5161 3062.4086 1.1494 3067.3591 4.4385 3068.4865 7.5319 3072.4843 13.2279 3073.8837 5.1807 3076.5139 28.0814 3078.2023 155.6883 3078.9131 408.7306 3081.3169 306.4781 3094.6385 67.4002 3098.7654 55.7427 3105.3371 43.1554 3105.6895 70.7836 3106.3851 70.0612 3107.1923 55.8770 3110.2429 46.2286 3110.4229 45.8422 3117.4261 50.9067 > 0.03927 GHz 0.01019 GHz 0.00833 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$