NIST 07201401263D 1 1.00000 -713.89748 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 67.9851 9.9259 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 66.3741 9.0413 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1283 8.4873 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5862 8.9559 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.5789 7.7841 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.0407 8.2433 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2113 10.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8423 9.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.6721 10.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.3227 8.3969 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 66.3227 8.3970 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 68.9273 7.8730 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 68.9273 7.8730 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 70.7656 9.5879 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 70.7656 9.5880 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3932 7.1508 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3932 7.1507 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 73.7269 7.3889 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 73.2646 8.8515 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 73.2646 8.8515 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 65.2912 10.6900 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 65.2912 10.6900 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 63.7678 8.6863 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 63.7678 8.6863 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 61.7089 9.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 62.7004 10.9789 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 62.7004 10.9789 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 2 10 1 0 2 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 9 27 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. > 2014-07-20 > 544-40-1 > B3LYP/6-31G* > 1.6704 debye > -713.897484375 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.8917 0.0597 40.3159 0.0013 53.2709 0.0755 92.0047 0.1423 102.2627 1.9752 121.0684 0.0453 135.0075 0.0014 151.2928 0.6078 203.2605 0.1273 243.5488 0.0161 253.1151 0.0143 270.3212 0.2063 363.9833 0.3557 389.8433 0.7188 442.4404 0.0827 746.2775 0.1681 747.6399 7.9235 755.7174 6.8463 766.0325 0.9395 797.0106 0.0014 806.9466 0.0906 906.3054 0.9464 916.7536 1.9704 931.6621 0.0295 943.8801 3.1490 1021.4255 0.0412 1031.8296 0.1667 1065.9207 0.2525 1069.1855 1.0747 1085.0763 0.0025 1100.5968 0.5197 1119.5529 6.7133 1138.7036 0.1259 1244.6224 0.0023 1246.7171 0.1689 1256.2623 36.8267 1281.3070 8.7548 1319.7520 0.0050 1321.8849 0.4251 1344.7877 0.2568 1346.3145 0.3270 1349.9089 2.4957 1364.8121 6.5046 1412.3417 9.4407 1416.6260 0.8570 1440.9020 1.0827 1443.6202 1.2229 1511.0658 10.0789 1517.0077 0.1579 1517.3865 1.8107 1519.1353 0.9401 1528.0882 1.8921 1528.6991 6.0644 1528.9502 0.6196 1531.0919 6.0399 1541.0281 1.8758 1541.5053 3.6832 3025.9169 9.0534 3026.3543 11.3292 3035.4577 1.5669 3035.7351 0.7386 3042.5827 32.4817 3043.0906 30.3729 3045.8043 109.3547 3045.8808 36.6457 3051.8081 4.6734 3052.7956 5.2916 3071.0737 2.9292 3072.1775 0.0006 3093.0110 66.2317 3095.8856 0.0346 3110.1119 85.2817 3110.1503 60.0836 3113.9177 29.4440 3113.9920 54.0673 > 7.71069 GHz 0.32038 GHz 0.31237 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$