NIST 07171402053D 1 1.00000 -546.73475 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 37 0 0 0 0 0 0 0 0999 V2000 1.1958 3.7078 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 3.5081 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 2.3036 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 2.4758 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 1.1985 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 1.1200 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -0.3375 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 -1.1208 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -0.1625 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 2.3651 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 1.2807 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 3.5695 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 4.9999 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -0.3653 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 3.7789 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 3.3720 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 4.4263 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 2.5378 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 2.4748 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 -0.5982 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 -0.5659 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -2.0846 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -1.3247 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -0.3132 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 0.7827 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 0.5170 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 1.7354 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 4.2576 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 3.2349 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 4.1418 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 5.8801 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 4.9945 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 5.1258 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 0.3277 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -1.3843 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -0.2116 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 5 9 1 0 4 5 1 0 3 10 2 0 6 5 2 0 10 11 1 0 10 12 1 0 2 1 1 0 1 13 1 0 1 4 1 0 9 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 4 18 1 0 4 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 14 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. > 2014-07-17 > R337110 > B3LYP/6-31G* > 0.1423 debye > -546.734745887 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.9535 0.0958 82.0274 0.0856 91.7432 0.3521 109.6405 0.0264 117.9438 0.2724 141.5930 0.8360 186.5351 0.0631 204.0019 0.1599 222.0263 0.3485 237.6879 0.2175 246.6730 0.3396 270.8940 0.9236 304.9400 1.1809 347.0274 0.1293 363.1358 1.7623 375.9330 0.0350 401.8468 0.1677 413.5675 0.6749 429.0921 0.2966 449.3215 0.7041 518.3593 0.1552 552.8351 1.3907 612.0159 0.1735 627.4080 0.2625 646.8003 0.8703 742.4721 0.2537 812.1089 1.8635 842.4177 0.5558 870.4627 0.7326 892.9304 2.2721 923.1762 0.8060 937.9561 1.7026 956.4445 0.2258 977.4131 0.0388 978.5862 0.9080 982.3860 0.7344 998.2524 1.8302 1000.8334 2.9080 1047.3139 1.3005 1056.5094 4.0619 1098.7967 2.2034 1106.8780 1.3020 1108.9914 0.2465 1117.2635 3.1152 1129.3222 1.7459 1150.8800 6.0693 1178.0734 6.6602 1187.0838 1.5213 1197.3422 1.9104 1212.1773 4.9827 1237.7665 1.7360 1255.2871 2.1734 1297.0995 8.4195 1314.9927 3.3152 1328.7793 8.4171 1333.4956 2.1054 1335.5445 5.2290 1345.9405 5.7853 1378.0173 8.9589 1386.3958 1.7962 1388.7538 0.9912 1422.8283 1.7665 1434.8223 1.3892 1436.8265 3.1555 1437.4805 1.0955 1447.9041 1.1238 1498.7476 0.3242 1503.5576 5.8913 1510.1336 1.7714 1515.4068 2.1676 1515.8012 1.6358 1524.5082 1.5698 1528.2149 1.6905 1528.3657 4.5514 1528.8751 6.3660 1530.5255 5.6704 1531.7956 2.8591 1541.0098 5.2115 1670.4426 4.3982 1699.9012 0.6497 2958.6041 40.9782 2988.6037 31.4787 2998.3949 14.2160 3013.2732 24.0163 3017.1876 34.0305 3018.6656 16.4183 3024.9539 101.1585 3030.0753 44.9105 3035.7006 40.5972 3039.4093 18.5106 3045.0051 58.4459 3060.1276 22.5575 3064.7428 31.9456 3086.3743 34.8149 3097.1615 31.9430 3099.0661 42.4101 3105.3374 19.9939 3106.4717 56.6122 3110.1411 32.4662 3116.4379 38.4278 3155.3169 26.7243 3198.8082 13.9304 > 0.82773 GHz 0.57772 GHz 0.35763 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$