NIST 06181406203D 1 1.00000 -684.56573 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 -4.9443 -0.7212 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -0.0466 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 -0.2220 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 -1.8287 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 0.9268 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 1.0654 0.5924 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2682 -0.6460 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3764 -1.0010 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 -0.2844 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 -2.6741 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1907 -2.1948 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -1.4867 -3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 1.5749 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 7 1 0 7 8 3 0 5 2 2 0 2 1 1 0 1 3 2 0 3 6 1 0 5 6 1 0 2 9 1 0 4 10 1 0 4 11 1 0 4 12 1 0 5 13 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. > 2014-06-18 > 55406-13-8 > B3LYP/6-31G* > 4.8020 debye > -684.565727018 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 92.3183 0.0713 141.4367 4.3586 142.0476 1.5888 233.3552 0.4009 317.9797 0.9581 432.1551 1.3102 485.4291 0.3425 519.6001 3.4561 548.0041 7.0003 600.5683 0.3482 631.9886 2.4411 711.3640 0.8645 739.9264 42.6537 842.8719 11.9954 898.3250 0.8123 956.2525 6.9630 1036.5008 17.0826 1072.8619 2.3043 1116.9667 2.4811 1204.0641 3.5600 1266.9337 0.8436 1424.2144 2.4989 1447.8071 1.8193 1468.0097 25.6937 1514.2676 7.0765 1519.2691 7.9839 1598.1153 6.2401 2332.8120 50.0038 3051.0665 17.0618 3103.4793 13.2454 3146.7974 5.5545 3223.9627 4.2352 3270.0607 0.3757 > 2.52251 GHz 1.76272 GHz 1.04437 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$