NIST 06281423103D 1 1.00000 -541.12437 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 0.0472 0.8356 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 1.5848 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 3.0844 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 3.8360 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 5.2893 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 6.3082 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 7.7099 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 8.5670 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 9.9802 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 10.5055 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 11.4554 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 8.0702 -1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -0.2317 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 1.2345 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 0.9254 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 1.1416 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 1.4482 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 3.5363 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 3.2249 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 3.3663 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 3.7191 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 5.5359 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 6.1504 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 10.1226 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 10.4627 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 10.0741 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 11.8335 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 11.8992 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 6 7 1 0 3 4 1 0 7 8 1 0 8 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 10 11 2 0 5 6 2 0 7 12 2 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 6 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 11 28 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. > 2014-06-28 > R409384 > B3LYP/6-31G* > 1.6858 debye > -541.124371447 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.0935 0.2331 36.8136 0.3082 62.0233 0.0294 73.1658 0.0421 88.0673 2.0303 98.2197 0.5449 127.1267 0.1933 159.0037 0.6111 191.1081 0.7420 218.9363 0.1885 250.8008 0.0724 267.6452 0.4960 296.8645 11.0565 360.2075 4.7076 378.4871 2.1126 433.1726 4.8149 454.2107 10.0309 515.2948 0.8332 672.8517 9.1033 718.9287 11.8504 733.1316 5.2874 746.6261 1.6722 804.7398 3.9025 868.4069 9.0269 902.8779 1.6803 910.5866 2.6308 942.6274 1.7593 957.1370 42.7378 961.1590 8.1497 991.6360 15.4206 1012.1321 3.9436 1021.4278 17.1142 1036.6028 34.2824 1046.4894 20.5336 1062.0232 92.1667 1064.5767 0.3460 1132.5962 6.2712 1158.1369 97.3696 1192.6293 5.1584 1213.2964 336.6918 1255.0313 75.1140 1284.1595 12.3679 1315.4444 5.0180 1319.7062 48.4448 1325.6662 25.7935 1334.4998 12.0346 1346.7766 20.1406 1356.1837 107.3659 1385.6508 30.3866 1412.1581 23.7098 1418.3054 10.9511 1442.6208 1.4479 1476.9990 2.8850 1506.4494 22.3090 1507.8220 3.5502 1517.5397 0.5800 1528.6858 1.2253 1529.9093 6.2195 1541.7606 3.4837 1724.5933 145.7736 1733.8846 2.0591 1795.0355 162.2190 3013.7380 11.8651 3024.2131 4.5805 3032.9884 48.4354 3044.0342 40.9674 3049.4936 7.4616 3064.1666 8.4048 3080.8398 24.5305 3083.1100 45.8644 3109.2455 64.6030 3113.9972 42.2450 3139.7597 10.4774 3157.0255 13.8848 3166.1931 4.6095 3188.9733 3.0432 3200.7837 7.4017 3239.0736 17.0535 > 4.15824 GHz 0.22748 GHz 0.22602 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$