NIST 08031215053D 1 1.00000 -472.96245 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 69.9105 29.9912 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 68.6283 29.1316 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7103 29.3679 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 69.0085 27.6456 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7158 31.5131 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5768 30.3829 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0392 32.2863 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7121 30.5849 -2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8586 33.8095 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1801 34.5852 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 71.9977 36.1082 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 73.3221 36.8760 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5186 29.7145 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 70.5084 29.7117 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 68.0576 29.3962 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 68.3228 29.6768 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 67.2510 28.4133 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 68.1174 27.0142 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 69.6489 27.4606 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 69.5554 27.3107 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 69.1818 31.8292 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 69.0743 31.7954 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 65.9439 30.0363 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 66.9875 31.3487 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 71.5811 31.9772 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 71.6817 32.0038 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 64.8992 31.2964 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 66.3074 30.9714 -3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 65.2596 29.6403 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 70.3087 34.1173 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 70.2231 34.0921 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 72.7337 34.2764 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 72.8139 34.3068 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 71.4399 36.4161 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3702 36.3874 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 73.1576 37.9596 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 73.8877 36.6160 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 73.9570 36.6442 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 5 7 1 0 6 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 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 > 2980-69-0 > B3LYP/6-31G* > 0.0895 debye > -472.962447892 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.7049 0.0037 44.8638 0.0042 51.5649 0.0007 67.5617 0.0091 79.0784 0.0252 106.2772 0.0061 114.7341 0.0047 142.0674 0.0012 157.0425 0.0140 165.7681 0.0026 197.4032 0.0391 221.4043 0.0257 252.0803 0.0015 253.2778 0.0079 257.1289 0.0065 271.1978 0.0036 345.0994 0.2610 381.8812 0.1451 432.5199 0.0291 448.6457 0.0154 482.5826 0.1255 515.4045 0.0735 738.8586 4.4067 742.6378 3.4454 747.1144 0.0750 774.4823 1.0629 832.9514 0.0367 850.3819 0.6146 879.6678 0.4310 904.5038 0.3989 907.8760 1.6893 929.0627 0.4166 962.5313 0.9257 1003.0400 0.5453 1010.3306 0.4485 1030.9301 0.2848 1037.5532 0.0920 1052.0193 0.6079 1060.8795 0.1014 1068.6344 0.2539 1072.5130 0.0290 1079.3237 1.4157 1092.2435 0.9608 1126.7020 2.2691 1164.0796 1.0990 1182.4932 0.6702 1209.3938 0.8181 1235.5019 0.6291 1256.7806 4.7888 1272.4490 0.8784 1295.1168 0.3790 1307.7442 0.6189 1316.0795 1.8474 1330.9619 2.0819 1340.4701 0.5104 1342.9228 0.1976 1351.7685 0.7995 1354.0228 1.0430 1357.8121 2.3826 1382.8081 0.1162 1388.9721 1.6730 1409.7098 1.0902 1418.1121 2.0872 1425.1076 0.4119 1427.9188 2.2809 1441.7029 0.5416 1442.3655 1.6999 1442.8892 1.0207 1509.0196 0.1115 1513.7717 0.0724 1515.2710 0.1011 1518.4714 1.8512 1521.0071 0.3982 1525.8710 0.9837 1528.7210 1.7326 1530.2080 8.7377 1530.4535 0.1043 1530.7197 6.7310 1532.5627 2.0671 1538.3975 0.6229 1542.1951 4.0487 1544.5473 3.0353 2998.4168 4.5123 3006.9991 8.9893 3010.6045 0.6793 3011.7371 1.3288 3014.8046 14.3163 3016.7020 2.0568 3024.0478 23.3993 3028.6103 131.0316 3030.6924 1.8349 3031.4329 25.6807 3036.5390 25.0253 3036.8889 39.8298 3039.2107 6.0802 3040.4297 40.2586 3041.0930 39.9534 3046.5358 38.4936 3052.5356 3.0850 3066.6360 8.2229 3075.5242 99.7975 3079.9992 65.9233 3099.9731 46.5978 3105.4197 65.1954 3106.2430 51.6107 3107.8973 78.6690 3109.8677 42.4672 3110.3066 48.0919 > 1.47023 GHz 0.24524 GHz 0.21566 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$