NIST 07021505263D 1 1.00000 -583.87315 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 37 0 0 0 0 0 0 0 0999 V2000 2.2275 2.6102 4.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 2.2768 4.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 1.5878 2.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 2.5553 4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 0.6408 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 2.7056 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 1.2773 5.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 3.7688 5.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 0.5540 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 3.1042 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 1.0237 6.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 3.5053 7.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 1.9234 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.2397 7.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 1.0209 2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 2.7529 4.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -0.3540 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.0184 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 3.5797 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 2.3308 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 0.4036 4.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 1.4123 5.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 4.0456 6.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 4.6264 5.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -0.2037 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 0.2109 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 3.4198 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 3.9723 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 0.8075 6.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 0.1319 7.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 4.3751 7.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 3.3975 6.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 1.9703 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 2.0198 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 2.0468 8.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 2.3927 8.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 3 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 4 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 5 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 6 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 8 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 9 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 12 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 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 > 119-60-8 > B3LYP/6-31G* > 2.2263 debye > -583.873147587 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.6517 0.7678 48.5411 0.0664 60.3085 0.2938 114.2197 1.7805 146.2829 0.9280 160.5748 1.0336 196.8415 1.4221 228.8105 0.1184 261.6237 1.1422 287.6846 0.0519 317.5425 7.4247 343.5741 1.5385 369.8720 0.0142 428.4289 0.1239 440.7387 0.0785 453.2572 6.3161 502.7503 0.3347 545.6468 0.5941 568.1739 0.5998 675.2369 2.1213 752.9247 1.5397 779.4520 1.5382 787.3516 1.6374 796.2716 0.6340 805.3785 0.9572 824.9873 0.2784 859.4397 2.2733 872.0143 0.1512 883.6428 1.1960 893.7588 6.6406 904.1271 0.6581 915.8813 6.6636 954.7573 5.1081 973.0816 8.5869 1007.3486 59.4838 1035.2327 0.9232 1040.3593 0.6453 1046.0827 1.0015 1052.8374 0.8311 1074.0365 2.6003 1087.2933 52.6966 1106.0486 0.6830 1109.5081 8.0396 1135.8501 11.0549 1142.3874 1.9619 1152.6594 1.8850 1158.4627 3.5332 1177.3996 4.0225 1211.6921 5.6613 1250.0043 8.1561 1268.9894 9.2471 1290.7229 2.1471 1300.3952 0.8769 1311.7271 4.0984 1314.2145 2.4297 1322.6354 8.2156 1330.5669 3.8877 1352.8040 0.9746 1364.8443 1.3394 1369.3074 0.0668 1383.5466 13.5783 1389.3020 4.2429 1396.9592 4.9312 1401.8286 0.2658 1404.1666 3.5677 1404.6558 0.8071 1405.9059 0.5884 1410.4165 6.6842 1429.8879 5.5607 1509.0457 1.2621 1514.4630 0.1963 1516.4348 0.0950 1518.4103 5.0107 1523.0429 10.4837 1524.8162 1.5034 1527.7826 3.5867 1535.6442 3.5518 1536.6507 10.1704 1546.4341 1.7518 1784.7869 83.6738 3013.8923 21.7247 3016.7482 34.4167 3025.9696 10.6018 3027.9584 20.1609 3034.8290 53.6551 3036.4138 1.9965 3039.3834 15.1169 3041.5894 33.8275 3047.7960 42.9918 3048.9652 57.4023 3052.7756 58.8324 3057.6184 7.2074 3067.5875 23.2317 3068.8564 64.7524 3070.2013 53.6980 3073.3636 29.2860 3078.4333 33.4464 3081.4322 52.8345 3083.4723 36.1860 3095.7942 42.8728 3103.3297 53.7088 3114.7377 30.3359 > 1.62090 GHz 0.35683 GHz 0.33661 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$