NIST 08031215053D 1 1.00000 -685.15351 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 -0.5350 -1.6551 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -0.6430 -0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -1.7990 -1.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -2.4763 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 1.3365 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 0.9871 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 0.6215 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 -0.4608 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.8094 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -0.1024 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 -3.6619 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 -4.3934 -3.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -5.4715 -3.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -3.7555 -3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -2.7193 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -2.0466 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 2.1740 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 1.5283 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 0.9221 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -1.0067 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 -4.1874 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -4.3414 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 -2.7971 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -3.7167 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -2.3283 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 15 1 0 4 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 2 1 2 0 1 3 1 0 3 9 1 0 9 8 2 0 8 7 1 0 7 5 2 0 5 6 1 0 6 10 2 0 2 10 1 0 9 10 1 0 4 16 1 0 5 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 11 21 1 0 14 22 1 0 15 23 1 0 15 24 1 0 15 25 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. > 2012-08-03 > 30769-96-1 > B3LYP/6-31G* > 2.6995 debye > -685.153508696 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.4457 2.9736 58.2269 0.9528 82.5222 2.2196 108.6239 0.5778 140.8682 1.6375 185.6179 0.3298 208.4630 1.1005 220.4413 0.7621 284.6401 1.9160 294.3356 0.8365 304.0189 0.9249 364.0706 3.0462 452.3961 3.5128 461.7705 5.0547 541.3791 11.6556 580.3723 33.3664 580.8327 41.1174 586.9523 23.5976 589.7857 27.9139 626.3271 39.6357 674.2102 14.9767 740.4288 4.6005 752.2026 3.1953 755.8544 12.4122 761.4977 70.7468 777.6677 11.3073 859.0550 0.5372 886.7913 12.7646 898.1936 14.0919 919.9568 4.3238 934.1830 9.9829 934.8300 2.5175 978.1511 0.0545 1032.3237 27.3172 1037.3300 4.0817 1123.4631 2.0793 1154.3787 10.9278 1155.9317 3.8531 1189.0503 172.5389 1195.6157 290.3337 1217.0114 47.6192 1286.5567 0.6347 1292.3895 7.3307 1331.6306 0.2134 1335.0150 2.7524 1376.4419 88.6022 1392.2006 181.7433 1404.7701 19.1704 1429.5976 65.2135 1479.8721 6.1289 1503.7382 24.0209 1519.0584 3.3159 1525.7242 4.1270 1530.1358 16.4378 1545.4479 5.0213 1631.5163 1.3812 1665.4925 31.9131 1698.1934 129.7358 1814.0493 536.4091 3061.8194 27.7765 3135.4256 12.7596 3164.3572 5.8144 3188.7007 0.1394 3199.4454 11.5298 3210.0902 26.6294 3220.6914 2.2125 3221.0770 17.7768 3256.0590 3.6070 3705.3926 92.6435 > 1.93061 GHz 0.27109 GHz 0.23877 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$