NIST 07061519543D 1 1.00000 -722.18551 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 0.4123 1.0542 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 0.9190 -3.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 0.0225 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -0.3692 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 -1.1507 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 0.1521 -3.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 -0.1057 -4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 1.5503 -4.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -1.4202 -3.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -0.8952 -4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 -1.1855 -5.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -1.8798 -5.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -0.7188 -6.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 1.4522 -5.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 2.3656 -4.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 0.8622 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 2.0749 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 0.4483 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -0.8508 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 -1.5526 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.2818 -5.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 -2.0229 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 3.1307 -3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 1.7292 -3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 2.8492 -5.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 4 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 4 2 0 0 0 0 7 10 2 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 5 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 9 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 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. > 2015-07-06 > 22949-08-2 > B3LYP/6-31G* > 8.6070 debye > -722.185511288 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.9600 0.1205 57.7729 2.3846 83.2260 1.0418 105.5037 0.1994 134.3113 0.6326 138.0664 0.3971 163.1368 0.1290 246.5625 6.7197 261.2691 4.7204 302.9560 2.0952 329.4393 0.0585 352.0635 1.2967 419.4430 2.5899 442.7179 1.5887 520.7774 5.1401 549.2984 1.8502 558.0670 1.2145 570.8424 8.5923 598.8232 3.0305 645.2330 14.3067 681.1446 3.4408 719.9675 0.6568 752.4680 29.0670 768.7024 5.8805 814.3699 13.9713 841.2048 19.8376 859.3098 15.9307 909.9738 14.6779 945.0014 14.1492 959.1705 5.4755 967.9069 3.8670 1000.4875 1.3758 1044.9421 16.6808 1060.0899 4.1337 1080.5257 7.2633 1098.8083 36.2491 1134.7455 16.1223 1162.0137 5.3615 1193.1639 19.8580 1219.1507 4.2819 1250.0194 10.5677 1273.2340 20.1445 1283.6908 38.0634 1325.6169 9.6742 1363.7847 216.4188 1387.5762 14.7771 1396.5889 313.3089 1411.7290 26.1499 1438.9703 240.1560 1474.7380 66.0107 1498.7421 7.3827 1511.4664 20.7764 1514.3730 11.3539 1526.6656 125.3674 1550.6293 6.9500 1625.1217 160.3015 1649.1353 59.3077 1674.4169 17.6937 1776.1350 211.7538 3049.8101 33.1015 3054.0645 19.7347 3057.0571 8.8770 3101.8502 14.7236 3115.5958 9.3991 3123.4181 26.3215 3180.8279 4.8314 3201.2934 11.5369 3259.7857 1.8502 3305.5097 17.8139 > 1.08040 GHz 0.41576 GHz 0.30217 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$