NIST 07101514243D 1 1.00000 -272.98015 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 1 0 0 0 0 0999 V2000 0.9289 0.0273 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.0799 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 1.1937 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 1.1613 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -1.2027 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 2.5891 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.8382 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 0.9265 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.0762 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 0.2372 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 0.9805 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 1.4219 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 0.1658 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 1.8830 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -1.3993 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 2.8160 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 3.3592 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 2.6871 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 6 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 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. > 2015-07-10 > T999921107 > B3LYP/6-31G* > 1.5995 debye > -272.980146438 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 84.1028 0.7833 209.1693 0.4211 227.8561 1.3597 242.8402 0.2400 279.9758 7.7644 304.2699 96.2497 358.1630 1.7930 363.4133 9.4056 410.5293 3.8894 472.1624 16.3598 522.9560 4.3074 784.7532 4.0182 896.0527 3.8454 939.7532 4.2568 950.8951 5.6326 976.6737 3.8126 999.2901 10.7893 1081.1513 21.0617 1095.0169 90.0785 1156.6523 6.4590 1193.4496 8.5198 1207.3016 0.2818 1288.9697 6.3792 1347.6676 9.0707 1366.3515 5.0803 1405.4964 0.7877 1425.0068 17.3953 1429.8352 9.1509 1435.2680 24.9705 1448.5669 16.3632 1519.1716 1.5707 1520.8153 1.6886 1524.3280 2.6219 1529.1496 13.1412 1537.2535 1.5168 1546.6976 8.5945 2979.6258 27.2000 3035.5256 13.2972 3040.4144 21.6895 3044.8758 12.0687 3052.6978 51.1421 3100.5444 2.7519 3106.6641 61.0008 3110.3197 47.6367 3121.1951 41.1502 3136.4345 21.3906 3143.9033 21.4693 3716.6196 6.4481 > 4.32969 GHz 2.93395 GHz 1.90925 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$