NIST 08031215013D 1 1.00000 -1030.98951 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 69.8067 10.3017 0.9784 S 0 0 0 0 0 0 0 0 0 0 0 0 68.4301 8.7400 0.9954 S 0 0 0 0 0 0 0 0 0 0 0 0 67.2029 9.2276 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0299 9.7887 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2935 10.3435 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 71.9347 8.6747 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 64.9694 10.2299 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 73.2594 8.7838 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7742 9.4730 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 66.6419 8.3066 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 70.4564 9.5329 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 71.5949 10.7042 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 66.7787 11.2955 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 71.4453 7.7279 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3489 11.0703 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 64.4539 9.2930 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 73.8762 7.9447 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 73.7791 9.7154 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 1 0 4 6 1 0 5 7 2 0 6 8 2 0 3 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 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 > 2179-57-9 > B3LYP/6-31G* > 2.1795 debye > -1030.98950876 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.7335 0.0072 38.5025 0.1609 59.9618 0.0739 101.0169 0.0715 124.2649 0.0776 152.1740 0.3238 229.9909 3.8864 300.6887 6.3158 315.1636 0.0448 401.6863 0.0044 403.6259 1.9267 487.7539 0.2221 586.3790 0.4699 589.0498 5.4812 718.9323 15.6971 719.6377 8.6213 883.4744 0.4882 888.3245 11.0152 944.8359 10.9159 944.9917 62.2923 948.3112 0.8870 949.4930 3.8236 1036.5364 16.1846 1036.9452 2.2096 1114.5856 4.2390 1118.2301 5.7836 1235.8114 0.7839 1239.4296 0.1156 1264.2631 60.5439 1278.2102 4.6492 1335.4926 2.3758 1335.7615 0.7541 1464.1549 2.8221 1464.6075 0.7350 1490.6459 9.5987 1490.9275 4.9070 1726.9088 8.9045 1727.1818 0.2082 3061.3964 22.8769 3061.7884 5.5166 3112.2249 3.3307 3112.7541 6.7524 3157.8418 18.6120 3157.9074 4.0395 3172.6351 1.9929 3172.8309 5.1436 3240.4833 14.9792 3240.5158 17.1224 > 4.29539 GHz 0.56436 GHz 0.54788 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$