NIST 06191408463D 1 1.00000 -457.89895 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 1.5395 0.3438 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -0.9895 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 1.3703 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 1.2359 0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 0.0010 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -1.0841 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 0.0304 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.3260 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -2.0245 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 0.5132 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 2.4006 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -0.9756 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 0.6954 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 0.3969 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -2.8718 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 5 7 1 0 6 8 1 0 5 6 2 0 6 2 1 0 2 1 1 0 1 3 2 0 3 4 1 0 5 4 1 0 1 10 1 0 3 11 1 0 7 12 1 0 7 13 1 0 7 14 1 0 8 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. > 2014-06-19 > 118-71-8 > B3LYP/6-31G* > 3.3589 debye > -457.898954215 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 113.6781 0.0334 132.0866 0.0307 193.2131 4.6817 275.6525 3.6990 311.5536 0.0312 336.4071 19.0277 492.3092 1.2145 512.9283 0.1161 514.4980 4.0198 520.5190 9.7975 570.5346 0.7493 656.5870 93.0535 697.2488 2.5055 735.4392 1.1015 836.3742 47.9283 856.8126 36.0360 939.0293 20.9991 946.5282 0.1269 1051.9777 6.4185 1075.6594 0.3764 1103.6234 10.8222 1215.9066 82.8998 1254.2397 79.3570 1308.3802 81.5903 1360.5125 174.8483 1436.2682 79.0514 1442.5095 0.3847 1485.5625 84.2470 1507.9341 9.2731 1514.7471 27.9290 1633.7258 1.4503 1716.4824 384.7551 1737.2334 28.2353 3050.9737 19.8168 3102.0916 12.8102 3167.9384 2.4239 3233.2048 1.3833 3250.6781 4.7284 3483.8636 96.7911 > 2.39450 GHz 1.83977 GHz 1.04720 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$