NIST 08051409243D 1 1.00000 -802.90362 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4415 2.3131 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 3.3260 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 1.7048 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 1.6186 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 0.5244 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 2.3730 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 0.4410 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 2.1236 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 -0.0653 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -0.0942 -1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 2.2095 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 3.1787 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.2182 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 1.4641 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 1.3822 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 2.8679 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 3.8251 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.2900 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2633 3.6643 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 3.0307 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 0.5944 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 -1.0152 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 -0.2325 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 3.2994 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -1.1234 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 1.8511 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 1.8664 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 1.2649 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 0.3819 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 2.7545 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1907 4.4512 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -0.2244 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1954 4.1617 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 4 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 7 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 7 2 0 0 0 0 13 25 1 0 0 0 0 14 8 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 12 1 0 0 0 0 17 31 1 0 0 0 0 18 14 2 0 0 0 0 18 32 1 0 0 0 0 19 17 2 0 0 0 0 19 33 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. > 2014-08-05 > 72-44-6 > B3LYP/6-31G* > 1.9656 debye > -802.903619372 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.7516 0.8966 45.1483 0.1003 78.2199 0.5123 106.8832 3.1731 125.4306 0.4218 137.7095 1.5038 158.6961 0.1731 180.2965 0.5180 190.0453 0.4995 228.8075 0.5041 276.8856 3.3926 307.4437 1.5491 314.4514 4.5902 336.9831 0.4607 364.6164 2.7330 434.2805 0.1204 458.5755 0.6187 470.1553 1.8784 475.4066 0.9193 527.7321 1.5882 535.5478 4.7383 549.7481 0.7312 564.8765 3.8071 586.9728 2.0271 636.5739 8.2220 644.8805 2.0001 669.4806 19.9749 697.1100 1.5206 710.2769 14.3670 735.4888 11.0101 773.0470 24.5881 791.8210 46.7339 804.8459 1.1003 808.2666 0.3171 871.7889 4.3537 884.3869 2.1011 887.9603 5.4419 900.3637 1.5826 949.2483 0.1407 977.1923 1.3172 987.3659 0.0098 1000.2179 0.0180 1020.9819 1.8140 1023.2429 3.9090 1043.5978 4.7516 1057.1286 5.1715 1073.5222 3.3283 1076.8871 3.2667 1078.0072 3.9126 1121.5916 17.7006 1138.1738 1.8866 1155.2859 14.0773 1182.8905 0.3137 1195.2565 1.0042 1221.7283 11.6965 1247.5176 2.4186 1263.5400 15.7172 1293.3526 58.8304 1318.3386 3.5841 1329.8168 16.0441 1344.7458 6.4691 1363.0929 117.8517 1380.0470 64.3782 1437.3828 23.6796 1441.8384 1.9877 1491.2846 1.1701 1497.8203 10.9331 1508.8030 13.4203 1510.5452 14.3704 1512.7525 15.2313 1519.0925 68.1235 1528.7643 9.7694 1541.8789 39.5792 1617.7757 32.4403 1637.1162 31.0250 1654.8421 259.0300 1664.9051 52.4347 1668.2002 17.5047 1772.4626 323.1801 3053.1622 16.7988 3067.8844 14.0341 3110.9231 9.9906 3123.6166 6.4565 3134.1904 19.9699 3179.3085 8.1096 3183.3964 5.8848 3189.2861 6.1059 3193.7609 4.2747 3202.3999 26.9688 3205.0571 17.8474 3214.9784 20.0900 3219.5286 11.2219 3225.4665 10.9048 > 0.92080 GHz 0.24702 GHz 0.22495 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$