NIST 06301516423D 1 1.00000 -157.78565 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 12 0 0 0 0 0 0 0 0999 V2000 2.7143 0.8723 3.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 1.6079 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 1.6342 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 1.0387 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 0.4497 3.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.8854 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 2.6613 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 2.2316 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 2.0661 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 0.6197 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 0.0027 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 1.0453 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 1.6269 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 M RAD 1 1 2 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-06-30 > 4630-45-9 > B3LYP/6-31G* > 0.2361 debye > -157.785652783 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 122.9525 0.1855 234.3220 0.0021 258.2627 0.0892 358.3691 0.8143 372.2999 0.1162 400.5926 16.7780 515.8916 21.1714 818.0686 0.0099 914.1772 0.4150 953.5701 0.9454 976.2377 0.0054 991.3292 1.1572 1103.8903 1.2507 1191.3573 0.2691 1216.9503 1.0820 1337.0973 5.1771 1347.9257 1.8440 1424.0228 2.3090 1439.4824 1.6758 1489.7949 0.7282 1518.3846 0.4293 1522.6774 1.8436 1532.2359 4.9712 1540.4650 6.2205 2912.0731 38.2098 3040.1279 37.8595 3044.4919 18.1752 3108.5321 4.8494 3109.7519 19.7384 3111.2434 48.8299 3113.9831 66.8034 3157.3096 18.6531 3254.5378 20.6163 > 8.38826 GHz 7.87242 GHz 4.59712 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$