NIST 07021515443D 1 1.00000 -314.46996 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 0.0103 0.4259 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 -0.4311 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.9630 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -2.3741 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -3.8726 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 0.1693 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -2.4837 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -2.5508 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 1.4859 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 0.0291 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -1.9375 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -1.8884 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -4.0241 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -4.3554 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -4.4054 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 -0.8890 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 0.6612 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.6004 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 -3.5791 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -2.1645 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -2.1064 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -2.2370 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -2.2191 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 -3.6467 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 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. > 2015-07-02 > R293164 > B3LYP/6-31G* > 0.1851 debye > -314.469958588 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.8780 0.0697 94.0414 0.0086 154.0489 0.1570 162.0767 0.0331 203.8297 0.0016 242.3078 0.0344 247.3496 0.3235 276.4024 0.0021 298.2884 0.0965 330.6953 0.1983 380.8813 0.0285 382.8363 0.0478 443.3039 1.6716 501.4644 2.1661 627.3080 2.0420 726.9514 23.3470 744.9167 3.0521 797.2335 2.2882 850.6421 0.5831 935.4559 0.8030 947.3031 0.0214 966.0284 18.3448 1004.9883 0.0109 1008.8005 0.6377 1038.4809 3.0397 1073.3736 0.7585 1075.2747 1.7097 1092.9339 2.2716 1113.9748 0.2098 1222.7766 23.4312 1227.6786 2.7278 1256.0137 1.3538 1343.2614 0.4034 1345.9478 0.6224 1391.3794 0.6081 1423.7574 2.2106 1425.6430 5.1273 1443.1397 4.2239 1450.5407 4.1684 1464.3823 1.8952 1510.8856 2.0124 1512.3211 2.0403 1515.6051 4.9223 1517.7016 0.0402 1523.3833 6.0146 1538.0848 4.3847 1540.4734 3.6593 1542.5604 5.3551 1543.8182 2.3743 1736.5388 4.6152 3020.5799 30.2093 3033.6776 31.5563 3048.9754 27.1092 3051.1675 5.7178 3053.9264 27.1517 3057.1384 33.0496 3073.5531 22.9510 3109.8079 33.7513 3110.2182 29.8933 3116.7187 39.6504 3118.0373 26.8847 3124.3449 25.8431 3133.4942 44.1126 3134.2892 26.8225 3142.1857 29.6336 3159.6578 42.1709 > 3.75986 GHz 1.11841 GHz 1.08240 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$