NIST 07281418483D 1 1.00000 -586.04078 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 -0.7064 2.5577 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 1.4629 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 0.5991 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 3.5654 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 2.9116 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 1.3926 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 0.7192 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 1.2868 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 2.7618 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 3.4948 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 3.2569 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -0.1367 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 0.5520 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 1.1015 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -0.9070 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 3.0800 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 2.0989 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 0.8191 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 1.9305 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.1762 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 4.1977 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 4.2398 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -0.3557 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 3.2484 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 2.8732 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 3.4383 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 4.5604 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.8930 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 2.8136 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 4.3450 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -0.7307 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 -0.8129 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 0.5680 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 2.1116 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9514 0.4538 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 1.1072 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -1.3056 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 -1.0563 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -1.5316 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 4 5 1 0 5 10 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 6 5 1 0 5 11 1 0 3 12 1 0 2 1 1 0 8 13 2 0 1 4 1 0 13 14 1 0 3 2 1 0 13 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 7 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 12 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 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. > 2014-07-28 > R411397 > B3LYP/6-31G* > 0.1113 debye > -586.040784420 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.4665 0.0449 49.4337 0.0585 81.2300 0.0795 101.3583 0.4225 118.6419 0.3555 145.2674 0.3110 169.3445 0.2952 209.5820 0.3708 233.5128 0.0649 238.2214 0.0055 258.2958 0.0752 286.7616 0.2931 291.8443 0.3102 319.9373 0.0698 350.4325 0.1737 364.2843 1.2272 393.8472 0.1760 398.3524 1.1895 421.9371 0.1276 435.5770 0.4334 458.1428 1.1666 494.4685 0.8893 508.3760 1.1471 529.6384 0.1318 594.2873 0.1918 615.8407 0.3810 675.3757 3.4984 692.7208 3.4800 761.3905 0.2850 819.4893 1.5672 844.7644 0.4942 871.7972 1.0789 892.8438 0.1893 909.3041 7.7786 918.6502 2.4028 941.0645 1.0194 959.2193 0.6143 975.1094 0.3924 982.8770 2.7217 996.9741 0.9948 1003.4549 4.3726 1007.1115 7.7115 1010.7751 0.2193 1035.3719 1.9560 1076.3001 1.2859 1083.9448 0.2920 1107.2302 7.3004 1109.1088 0.7338 1139.5286 3.3281 1155.6101 6.5754 1166.7697 1.8000 1182.1541 6.1072 1189.4100 20.2237 1211.0493 4.4691 1230.7398 1.0796 1251.6538 3.1989 1257.9142 0.1033 1301.2983 0.4488 1322.1630 1.6619 1329.3873 0.3856 1340.5365 1.6278 1364.0023 10.0459 1376.2043 1.2690 1381.8760 1.6112 1392.8073 0.8267 1398.4772 1.2520 1400.4052 2.2237 1415.9775 7.7047 1433.4220 0.5502 1435.6709 3.3594 1440.7154 3.8361 1453.6135 4.3292 1503.8708 0.9120 1508.1555 2.8024 1515.0874 4.5425 1517.4417 2.1182 1519.8087 0.2719 1521.3338 0.2542 1522.5523 3.7912 1526.5146 3.3881 1527.2101 2.8199 1528.4868 12.0877 1531.0158 2.5454 1535.3078 5.1869 1540.3013 2.1560 1668.8687 3.3139 1702.7904 4.2958 3010.1884 8.8051 3017.7715 20.6994 3021.9838 17.6695 3022.3229 16.7884 3025.5681 113.0844 3028.7052 28.6122 3030.4689 19.2264 3034.6017 18.4713 3041.4626 41.7380 3043.7169 51.0509 3056.6131 14.1259 3062.0430 41.8066 3067.9036 52.7642 3070.6676 26.9017 3073.2172 79.7367 3080.7556 67.2586 3102.1582 33.3202 3105.0648 61.8600 3110.2855 26.5429 3122.6994 7.7074 3126.4880 47.1260 3151.9918 9.7496 3156.7135 23.8441 3177.4991 33.1444 > 1.00028 GHz 0.39290 GHz 0.33275 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$