NIST 06091420593D 1 1.00000 -1711.89819 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 14 0 0 0 0 0 0 0 0999 V2000 1.6602 -0.8932 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.8725 -0.6762 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 1.5681 1.1296 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 1.3182 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -0.4290 1.3692 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1338 -0.4591 0.9956 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 -0.8817 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -1.2680 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -1.4587 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -0.9857 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 1.5816 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 1.9968 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3005 -0.9488 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 -1.8451 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -0.1049 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 4 11 1 0 4 12 1 0 7 13 1 0 7 14 1 0 7 15 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. > 2014-06-09 > R217031 > B3LYP/6-31G* > 2.2096 debye > -1711.89819066 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.5722 0.3632 51.7539 2.2174 84.7302 2.5435 98.6236 1.3602 131.5038 1.4428 156.1832 0.5984 174.5579 2.4914 197.4879 0.8708 236.3730 2.0728 241.1990 1.7580 299.6791 0.8004 485.1042 0.4721 491.1097 1.8672 682.1907 3.2001 684.4002 1.1727 685.2802 0.7513 700.9802 5.6590 852.2338 7.3942 987.3776 3.7161 990.0114 14.5933 992.8083 4.1309 996.9812 13.7631 1142.4777 0.3221 1240.7731 40.7882 1380.0182 2.0388 1380.2231 4.4147 1460.8627 7.8083 1487.3986 4.7615 1491.2395 8.8591 1506.5737 11.9198 1510.1019 10.7012 3066.9131 16.4441 3068.1003 14.8715 3090.0265 5.9568 3152.7275 4.5667 3156.3869 3.9417 3162.6523 0.3640 3169.2697 7.2168 3178.8556 4.3322 > 2.19870 GHz 0.57002 GHz 0.51715 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$