NIST 07011510213D 1 1.00000 -312.00700 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 1.2152 4.7447 1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 4.0561 3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.5495 2.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 2.2774 2.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 2.0772 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 1.8200 2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 1.5033 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 1.8610 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 5.8076 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 4.2881 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 4.6675 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 4.1538 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 4.5513 3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 2.1093 3.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 2.0417 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 1.3242 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 2.3293 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 0.6140 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 2.0893 4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 1.6653 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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. > 2015-07-01 > 17669-40-8 > B3LYP/6-31G* > 0.6087 debye > -312.006996829 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.8795 0.0631 68.1099 0.2551 98.2461 1.2889 141.7918 1.0315 180.4279 0.0348 221.9591 2.9612 258.7231 0.2901 322.6398 2.4183 354.4981 0.3237 371.1963 0.8481 508.9450 0.0564 553.7517 3.1697 562.1696 4.2436 660.2386 2.0119 744.6748 0.0316 799.5989 3.2527 858.3719 0.9369 898.7889 0.9287 917.5893 40.5951 932.9941 0.5103 1029.3876 1.8944 1043.2912 1.7018 1085.5416 0.7709 1094.5032 0.3807 1114.9163 6.0113 1134.0082 0.1020 1266.7935 1.7402 1304.7589 0.3629 1323.2840 13.4849 1377.9383 16.9945 1391.6582 18.7161 1436.3098 3.4878 1441.7286 7.1849 1459.5801 0.6249 1501.8742 6.9307 1506.4064 6.1510 1517.8194 0.7997 1524.1687 7.8643 1528.3385 4.3619 1537.7566 3.3920 1696.7125 18.8358 2335.8144 6.4644 3022.1745 27.0302 3043.2586 25.3940 3046.7343 14.6654 3047.1570 30.7821 3057.5102 38.3200 3083.3526 19.1156 3102.7800 18.9413 3112.5828 48.0633 3125.1869 42.9396 3132.9120 21.3465 3171.5732 5.8227 3257.2137 12.3124 > 4.11873 GHz 0.82280 GHz 0.77237 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$