NIST 08011214463D 1 1.00000 -443.83353 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 2.6144 4.3916 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 3.1898 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 1.9702 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 3.2310 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.7632 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 2.0644 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 2.9255 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 2.1693 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 0.7427 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 0.1525 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 0.0226 2.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 5.2475 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 4.2728 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.6430 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 1.9502 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 4.2193 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -0.1824 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 0.8194 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 2.5670 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 1.0772 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 3.8542 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 2.4338 3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 2.1489 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.4626 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 0.4894 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 2 1 0 5 3 1 0 3 6 1 0 7 4 1 0 4 8 1 0 9 5 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 11 25 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. > 2012-08-01 > 120-29-6 > B3LYP/6-31G* > 2.1813 debye > -443.833533878 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 143.1986 0.9889 158.6228 36.7985 209.4821 2.2077 213.9260 2.9200 221.6346 11.1998 309.3843 35.9675 324.1613 0.5275 370.9522 6.6867 384.7038 1.4728 440.2593 4.5724 505.0105 6.2338 506.3741 2.0707 658.6406 3.1899 745.5365 0.4908 752.6040 2.3391 770.5118 20.8719 806.4610 0.2503 824.0075 8.1753 854.1133 1.7693 894.3303 0.0030 906.6551 0.6491 951.5145 0.7212 966.9239 8.3702 986.4463 1.1405 998.0774 5.5263 1051.6129 0.8073 1085.1190 21.0707 1088.7554 101.4947 1118.4961 0.0314 1156.0521 21.0168 1163.4987 29.2950 1164.0851 4.8856 1176.6486 4.1392 1230.2077 33.5223 1244.9521 0.0570 1271.5643 4.4273 1273.3654 8.4110 1278.0025 0.0916 1313.4745 0.7245 1327.1960 1.1525 1331.9235 0.7464 1361.5527 4.5595 1383.7231 0.8368 1393.9187 1.5093 1395.2734 17.5085 1406.4548 21.6511 1453.2655 32.6823 1480.2799 0.1382 1493.4192 5.0773 1503.9536 4.4206 1517.5447 10.1450 1527.3181 3.1160 1540.6181 0.3323 1553.2162 16.2898 2956.5003 72.9354 3051.8767 18.0259 3052.0389 7.0911 3063.2027 9.2862 3070.2817 16.7922 3076.6239 59.0285 3077.8923 77.9839 3080.6766 61.9260 3087.2161 7.6116 3093.0906 10.7278 3097.4755 5.4302 3099.5834 49.7367 3113.1231 63.1791 3119.0227 33.2288 3786.2163 13.2097 > 2.23613 GHz 1.16426 GHz 1.15576 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$