NIST 07171414193D 1 1.00000 -730.60522 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 0999 V2000 6.4565 1.7762 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 2.1665 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 1.3135 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 0.1054 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -0.3238 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 0.5552 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -1.5692 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -2.7598 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 1.6328 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 2.7133 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 3.3308 -1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 4.2084 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1054 0.2447 0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6427 -0.6301 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -3.1513 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -4.3329 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 2.4019 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -0.4976 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 -1.5042 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -3.5435 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 2.7982 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 2.4983 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 3.6541 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 5.0570 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 4.5622 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 3.7269 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6938 -0.7803 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 -1.5974 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5732 -0.1806 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 -2.4537 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 -4.6052 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -5.0644 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 13 1 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 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 > R519298 > B3LYP/6-31G* > 2.1430 debye > -730.605224306 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.5072 0.4686 57.5974 1.9825 70.5022 4.2972 79.1302 0.8987 89.9910 0.1280 97.3591 4.0878 142.9926 0.7630 158.9752 0.3355 162.8570 0.0238 166.2025 1.1385 186.0406 1.0324 219.4396 1.0318 222.2038 1.1335 244.9878 1.7085 288.4939 5.8378 305.3144 3.5703 312.0243 3.5662 342.1948 6.1423 395.8178 3.3597 428.2482 6.3314 447.9384 1.4644 500.2521 14.9758 508.6052 5.9042 539.9480 4.0752 601.2554 2.1111 659.3764 3.0795 668.7855 3.4184 718.0642 4.9927 732.1819 0.9968 752.6920 2.8607 778.6304 11.3771 837.6099 12.4135 850.8930 24.3320 860.6897 12.4197 922.5691 45.3714 923.5160 13.8879 947.8284 7.2833 997.9747 3.1547 1006.0570 3.7689 1055.0889 27.9205 1059.7563 150.7838 1073.3726 57.2761 1138.6026 25.2588 1165.2856 14.3585 1183.6034 6.4177 1185.1487 1.2702 1185.4167 2.6111 1203.3268 111.7312 1212.9187 35.9490 1220.0588 4.0217 1238.2746 140.1319 1246.0725 144.7979 1274.7621 13.0607 1290.2074 20.7577 1332.4358 34.6195 1336.5580 40.2657 1356.4901 191.7144 1418.9846 6.5684 1436.9333 63.7302 1484.7325 100.1452 1495.8140 4.7339 1497.7378 0.4986 1512.8831 6.5916 1516.1288 3.7432 1517.1163 8.9047 1520.2665 6.5308 1533.3164 75.0696 1534.8772 4.6844 1540.3035 3.4975 1552.1585 167.0290 1605.9931 28.9064 1657.0822 67.0263 1662.6040 5.6171 1708.7918 4.1348 3027.2699 58.0898 3029.2901 73.8650 3033.7702 64.3317 3090.0112 38.7423 3091.2367 32.1416 3110.5508 37.4558 3146.7381 2.4399 3147.4801 41.6162 3151.0196 27.7502 3160.5638 27.8795 3160.8279 9.5164 3178.1408 18.1303 3183.3422 8.6972 3227.3197 2.7742 3234.9008 5.4176 3245.5557 16.1754 > 0.66974 GHz 0.35964 GHz 0.24886 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$