NIST 07131414303D 1 1.00000 -503.07390 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 -2.1431 0.4117 2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 0.8055 2.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 1.3002 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 0.0353 4.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 1.8768 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 0.2076 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -0.3556 4.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 0.0658 5.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8566 2.3802 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 0.7062 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 1.2834 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -0.4336 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 1.2340 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 1.5892 3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.0494 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 2.1200 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1236 1.0939 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 2.6887 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -0.1669 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 -0.6492 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -0.5719 5.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8900 2.7480 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 3.2396 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -0.1110 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 1.4845 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 0.4758 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 1.6770 -2.1992 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 4 7 1 0 4 8 2 0 3 5 1 0 5 9 1 0 9 11 1 0 11 10 1 0 10 6 1 0 3 6 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 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. > 2014-07-13 > 701-97-3 > B3LYP/6-31G* > 1.4551 debye > -503.073897804 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.3035 0.8196 56.2120 0.0553 86.3517 0.5606 96.7112 0.4196 165.8677 0.5997 215.2665 1.8808 231.8372 0.0950 290.6280 0.6362 327.8312 0.0741 420.6180 0.9827 444.5695 0.6908 452.4015 1.7425 491.0567 11.1516 523.1815 19.6561 555.6895 19.5417 640.2160 23.9952 677.3325 93.8915 769.4686 9.2257 801.2526 0.6328 804.9070 4.8710 857.1215 0.8008 883.5630 1.8956 892.4924 4.2991 912.2884 3.0417 935.6432 1.2318 980.0134 8.7170 1003.2564 0.4030 1048.6817 0.2467 1059.4040 3.6543 1080.8664 6.4699 1102.9391 2.5188 1108.7707 1.4674 1112.0763 16.4377 1158.7311 128.0122 1169.2893 122.3699 1207.8619 18.4289 1224.7825 5.3877 1283.3403 4.4611 1299.3108 4.8785 1304.1851 3.8484 1307.4325 3.8516 1331.8062 0.5326 1339.8445 1.7164 1361.6391 1.7755 1381.3753 19.4813 1388.7049 10.4234 1399.1677 6.1978 1402.2309 1.2926 1405.3139 9.0755 1420.6925 0.6707 1438.6301 49.6587 1491.6526 11.1596 1511.0901 0.9806 1515.7071 0.3464 1518.3447 2.4252 1519.6284 3.5794 1522.9222 12.5632 1535.5153 0.5418 1847.1992 241.5845 2979.6657 12.4619 3010.3744 18.3282 3016.6350 21.7435 3018.8808 18.1653 3021.0631 8.0029 3025.6806 52.6481 3042.8738 4.9294 3050.8231 22.3910 3061.8491 50.6832 3064.7864 59.2901 3068.8153 36.9016 3069.8464 53.0912 3075.0821 61.8220 3079.0302 51.4308 3097.1223 39.1491 3685.6144 42.4794 > 2.93876 GHz 0.42297 GHz 0.38555 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$