NIST 08031214563D 1 1.00000 -393.13160 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 -3.2824 0.7934 2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 0.1224 2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 1.3018 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 2.0382 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 0.1529 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 3.2224 2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 2.4928 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 0.6169 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1074 3.1637 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 1.3187 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 0.0914 3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 1.6318 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -0.0989 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 0.7771 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -0.8221 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 2.0376 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 1.3103 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 -0.3180 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -0.6258 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 2.9081 3.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 3.9672 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 3.7267 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 3.2333 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -0.2364 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 1.3102 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 2.5057 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4852 3.3778 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0892 4.1110 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5327 0.5931 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1264 1.6821 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 6 1 0 7 9 1 0 3 4 1 0 4 7 1 0 7 10 1 0 10 8 1 0 8 5 1 0 3 5 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 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. > 2012-08-03 > 7058-05-1 > B3LYP/6-31G* > 0.0332 debye > -393.131598061 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.1275 0.0026 83.5171 0.0224 126.5378 0.0031 177.4191 0.0778 195.6080 0.0380 220.8698 0.0057 249.9036 0.0294 277.4500 0.0292 326.7905 0.0332 338.2087 0.0343 375.9264 0.0436 397.5078 0.0444 414.2164 0.2507 439.1309 0.1207 471.3987 0.1542 515.2952 0.1803 551.7747 0.1126 766.0119 1.1641 799.9878 0.1463 825.5219 0.8160 847.0660 0.3668 882.4362 1.4643 911.9781 1.9620 949.9940 2.7366 965.9839 2.3123 976.3337 3.7606 999.1933 1.4038 1019.8338 1.6937 1045.5868 0.1509 1063.9225 0.2299 1071.9798 0.5378 1079.2632 3.2082 1104.7582 0.4547 1133.1058 0.2159 1144.7119 1.2835 1192.3022 0.3390 1204.6249 0.1059 1209.0782 2.0954 1258.4715 0.3649 1286.9541 7.0672 1298.8452 3.9778 1326.3006 1.4179 1349.6682 1.0416 1351.5047 2.0354 1362.2588 2.5143 1380.9184 0.9984 1390.9226 0.3417 1401.6484 1.6928 1405.1491 0.7035 1410.3386 1.5219 1413.4673 0.1397 1437.1650 4.3698 1442.9207 0.6567 1444.9797 2.9329 1511.9307 0.8482 1515.3832 5.3631 1517.6635 0.2073 1525.4116 0.4254 1527.6953 1.2646 1528.9340 7.0410 1532.8020 0.8902 1534.8772 10.0547 1542.9461 4.4365 1557.9893 6.1557 2973.5916 1.0141 2979.3534 2.3839 2993.2398 27.3111 3011.0069 15.1607 3013.2590 28.6055 3022.2739 17.9101 3026.0613 65.4715 3040.3427 42.1114 3044.8042 26.6320 3046.9170 24.1328 3058.6713 57.3772 3067.6058 65.9146 3082.9284 41.5047 3088.8101 29.9653 3099.2373 48.0519 3105.2620 45.3639 3117.6253 33.9314 3122.6384 18.9104 3127.7700 77.9788 3140.1089 31.8850 > 1.88079 GHz 0.94655 GHz 0.67038 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$