NIST 07021513093D 1 1.00000 -967.08380 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 45 0 0 0 0 0 0 0 0999 V2000 6.2308 1.4945 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 0.1780 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -0.8281 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -0.5084 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 0.7962 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 1.7963 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 1.0892 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 2.2674 -0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 2.4717 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 3.6760 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 3.9524 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 3.0273 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 1.8422 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 1.5669 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 -0.0106 -1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -1.3171 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0702 -1.2397 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7620 -2.5950 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2755 -2.5411 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9732 -3.8931 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4838 -3.8331 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 3.2972 -0.1440 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 2.2556 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 -1.8480 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -1.2930 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 2.8084 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.2270 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 4.3819 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 4.8725 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 1.1593 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 0.6598 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3527 -1.6571 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -2.0255 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -0.8693 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 -0.4951 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5739 -2.9589 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3126 -3.3374 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4650 -2.1792 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7269 -1.7984 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7837 -4.2537 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5203 -4.6348 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9523 -4.8132 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7040 -3.5055 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9706 -3.1274 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 8 2 0 8 9 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 12 22 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 9 14 2 0 1 23 1 0 3 24 1 0 4 25 1 0 6 26 1 0 7 27 1 0 10 28 1 0 11 29 1 0 13 30 1 0 14 31 1 0 16 32 1 0 16 33 1 0 17 34 1 0 17 35 1 0 18 36 1 0 18 37 1 0 19 38 1 0 19 39 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 21 44 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. > 2015-07-02 > 56544-26-4 > B3LYP/6-31G* > 4.7506 debye > -967.083795361 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.1941 0.0532 24.0848 0.0476 37.3922 0.1799 39.4420 0.0188 52.0180 0.1198 58.3554 0.0279 72.7282 0.1839 106.7378 0.2369 121.5721 0.3975 128.7950 0.2691 134.0382 0.4000 151.4778 0.9297 166.9712 1.4829 187.1639 4.2767 221.3189 3.0150 240.4321 1.3552 252.5914 0.0142 261.3742 1.1122 308.6430 3.2460 355.3629 6.9776 392.2809 2.1781 408.2722 1.8186 424.2706 0.9745 428.3808 2.9483 431.2686 0.4573 438.9701 1.0051 491.1314 7.8537 508.0588 13.6247 521.2051 12.8461 538.6403 5.9508 555.3427 13.7650 626.9050 8.1634 648.1837 0.7275 654.9861 1.1782 713.5719 2.2900 734.8420 2.3799 741.8042 4.3766 764.6337 0.2343 780.6187 38.3040 815.7295 7.4700 818.1507 14.0063 825.5736 0.6313 831.4527 1.6733 849.5375 29.9857 859.1966 54.0680 870.3373 10.5194 902.9443 17.2471 906.9603 2.2823 916.6869 1.5375 940.0191 0.4382 942.8526 0.2195 957.7176 0.3722 987.6465 0.2535 1013.2411 8.8435 1014.5447 7.0347 1022.7608 0.0410 1028.8611 0.3157 1030.7368 3.2011 1055.2394 1.3664 1060.8617 75.4231 1074.5394 57.5131 1082.5352 0.1219 1125.7318 10.6500 1142.4256 20.3242 1153.1928 12.3545 1182.2713 8.1031 1200.7002 218.1613 1204.6510 1.8877 1224.3445 57.3246 1244.8066 0.4336 1272.2068 65.6978 1273.0627 59.1968 1289.1555 5.4684 1299.6454 65.0450 1300.1889 534.6701 1321.7140 7.4096 1333.4031 16.0986 1333.8030 1.1034 1340.1385 14.7182 1343.6617 27.3292 1347.7571 0.2511 1351.5969 0.4257 1364.0947 46.7037 1400.7078 8.2936 1426.3360 0.5221 1427.7261 13.5319 1442.9852 3.2353 1448.5639 54.3100 1458.8267 8.6930 1473.8582 29.2245 1515.8544 0.4455 1517.6206 0.0467 1525.0073 2.3634 1531.0281 6.0673 1533.9048 4.0944 1542.2503 17.5068 1548.1966 14.5265 1552.1363 209.6731 1566.0339 131.2494 1619.0569 128.2007 1636.5761 2.1665 1656.7958 71.2596 1670.5995 252.3591 1702.0380 130.7421 3010.5370 16.7753 3016.2785 5.8569 3019.1135 5.7236 3019.6899 53.6209 3029.3346 65.8297 3037.5997 0.2746 3042.9427 38.9048 3049.0375 13.4019 3049.9076 10.8693 3050.1384 43.5762 3070.2151 36.6676 3096.7009 64.9061 3107.6920 72.8837 3112.9173 43.2091 3180.1551 13.3397 3201.7378 8.5024 3210.5596 5.4982 3210.9023 4.9810 3221.0904 8.4221 3225.9058 8.9655 3226.8087 4.8408 3231.9045 18.0092 > 2.04047 GHz 0.05135 GHz 0.05043 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$