NIST 07141405433D 1 1.00000 -620.98667 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 35 0 0 0 0 0 0 0 0999 V2000 0.0277 -0.0203 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 0.8712 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 2.3566 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 3.2559 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 4.7458 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 5.6312 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 6.3879 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 7.2624 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 12.2911 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 11.8947 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 10.9330 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 9.6299 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 8.7451 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 9.2391 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -1.0734 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 0.2714 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 0.0520 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 0.5333 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 0.7495 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 2.6955 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 2.4777 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 2.9258 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 3.1382 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 5.0620 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 4.8724 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 5.6248 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 6.3933 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 7.1430 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 6.9545 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5693 13.0765 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8783 12.6749 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 11.4335 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 11.4696 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2824 12.7465 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 8.8893 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 9.1193 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 13 35 1 0 13 36 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. > 2014-07-14 > U131959 > B3LYP/6-31G* > 1.5351 debye > -620.986668318 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3071 0.1652 21.2297 0.1237 33.0802 0.2503 44.0224 0.0727 58.7158 0.0132 77.5028 1.1967 80.6289 0.3095 107.2132 0.2581 122.9811 2.4359 131.5785 0.2176 147.7970 0.2237 178.9522 0.7141 229.2267 1.8836 238.7592 2.8406 247.6083 0.0138 294.4837 1.1025 320.9056 6.0328 345.0203 8.8825 357.8895 8.7645 403.9872 2.3520 466.1634 1.4052 499.7636 1.0494 547.1752 1.2860 588.7604 4.4998 698.5713 5.0813 739.7314 3.4881 761.2885 1.2577 778.9160 2.9764 807.0386 2.9582 823.2411 4.5203 863.9127 0.3973 876.4477 8.5067 904.9611 0.9645 931.9639 3.2724 970.5760 1.2105 998.7430 0.5343 1015.9399 6.7990 1017.8988 16.0371 1034.3120 12.0314 1041.5060 5.2264 1067.0157 1.4132 1073.7014 0.8710 1076.9882 22.3877 1100.9590 2.2109 1130.4292 26.0015 1138.7668 3.7419 1155.7631 1.2646 1196.1322 282.2324 1209.2852 21.4461 1215.9081 158.0086 1244.3505 3.6907 1269.2989 4.2741 1298.7818 22.1863 1313.8900 27.8475 1315.5388 28.0421 1337.6373 1.1561 1340.0510 3.5595 1343.9510 16.9062 1345.4374 2.3194 1353.7409 0.6052 1375.7201 39.2114 1401.7965 11.1290 1412.8986 7.1870 1422.8714 1.9859 1425.8844 38.2920 1441.2049 1.1298 1443.9486 9.9518 1489.8551 11.0426 1508.0677 1.5236 1511.5255 7.8816 1515.2007 0.6101 1515.7161 8.1438 1518.0408 5.8962 1520.8710 1.0416 1529.4324 5.7433 1532.9001 0.2782 1536.7211 6.0885 1542.9842 3.7033 1755.1292 0.0584 1818.7051 181.8650 3006.6433 14.9514 3012.6449 15.8723 3022.1105 1.7426 3029.3273 71.3013 3036.1328 9.9324 3041.3494 43.5658 3044.7481 7.6031 3050.6106 3.4233 3050.7020 27.7283 3059.7027 17.2502 3060.8250 3.6784 3077.4947 80.6151 3081.4805 4.1838 3091.2864 28.7481 3099.3089 13.0112 3105.7968 67.8994 3110.9977 44.6844 3121.5180 2.6160 3125.3408 24.9205 3127.9707 65.4163 3136.3499 9.3765 3156.0438 30.8759 > 3.61994 GHz 0.12260 GHz 0.12183 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$