NIST 06221422273D 1 1.00000 -311.07709 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 0.8768 -1.6271 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -0.4465 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -1.4003 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 0.7706 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -0.1063 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 1.6836 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.0320 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -2.5152 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -1.8710 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -0.1533 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.7896 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -2.2531 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -1.3727 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 1.3944 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.4122 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -0.0281 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 -0.0974 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 2.3924 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 2.2750 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 3 1 1 0 1 2 1 0 2 4 1 0 4 6 1 0 6 7 1 0 5 7 1 0 1 8 1 0 1 9 1 0 2 10 1 0 2 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 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. > 2014-06-22 > 592-90-5 > B3LYP/6-31G* > 1.3036 debye > -311.077091811 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 132.0323 2.3355 188.5507 2.1004 274.4615 2.4219 320.8609 0.1235 355.0959 0.6588 413.2545 1.5953 504.4943 2.0394 570.0162 5.6719 760.1546 1.2752 818.1913 5.5160 837.0354 3.2228 857.3505 3.1044 906.5560 3.5563 914.2133 0.1180 996.1755 10.8267 1015.9537 13.3633 1037.7031 10.2585 1051.6755 1.1149 1115.6921 3.6484 1143.5395 44.5166 1180.4959 85.1259 1217.6352 3.8909 1252.7761 1.9614 1281.9953 17.7623 1300.4152 2.9499 1327.7384 10.5709 1341.7003 2.8020 1380.6893 0.1529 1402.0487 2.1733 1408.1700 2.5233 1414.6277 0.6435 1421.9644 18.9663 1442.8387 7.9549 1503.0084 1.7227 1514.0028 3.2811 1518.5691 3.6091 1523.1432 3.1493 1531.4448 2.1353 1542.6152 3.3320 2981.5361 78.9438 3003.9808 41.0970 3016.2421 20.3605 3030.3406 33.5613 3033.5007 31.4187 3037.2781 14.6508 3059.1866 40.7562 3064.0008 28.9793 3071.7320 74.1991 3076.3864 7.2172 3080.8257 79.2439 3090.9418 83.3502 > 3.29327 GHz 3.00245 GHz 1.79818 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$