NIST 07081502583D 1 1.00000 -545.36159 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 33 0 0 0 0 0 0 0 0999 V2000 1.1764 -0.4110 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -0.3308 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -0.2413 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 0.5410 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 0.9964 -2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 1.3769 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 1.0006 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 1.4084 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -0.0973 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 2.2752 -2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -1.0334 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -0.0774 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -2.1129 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 -1.8199 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -0.4687 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 1.7044 -4.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 2.2054 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 1.8009 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 0.5945 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 -0.3219 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -1.0293 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 0.2537 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 2.0922 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 2.6124 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 3.0897 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 0.7062 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -0.6464 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 0.4078 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 -2.8092 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -1.6752 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -2.6883 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 -2.5156 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -2.4129 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -1.1966 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 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. > 2015-07-08 > 159149-34-5 > B3LYP/6-31G* > 0.6439 debye > -545.361590771 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.4907 0.0723 45.3697 0.0028 125.9102 0.0266 152.0465 0.7794 160.9534 0.1232 181.3632 0.5915 183.6234 0.0121 195.9687 0.0081 229.2419 0.0800 234.5808 0.1783 244.5491 0.2563 257.8730 0.0220 277.3563 0.1679 297.8991 0.0586 318.9249 0.5482 321.9262 0.0240 334.7411 1.7053 360.7427 0.1667 374.2055 0.5194 402.4093 0.0070 404.1642 0.6787 440.6608 0.1949 449.2126 0.8172 469.3481 0.1329 473.2887 0.0168 540.9050 1.5782 556.9052 0.0557 560.5347 78.1819 582.9415 1.6683 592.4620 0.2495 595.4636 68.0296 601.5162 10.3686 611.7603 11.9719 750.3820 0.0088 795.2590 0.0483 827.7247 0.1442 912.7140 12.3491 932.3594 6.1777 934.0706 0.6667 945.5369 0.3518 948.3860 0.4865 974.2782 0.1554 982.3035 0.0075 1034.8272 11.8478 1056.0389 1.8036 1063.1231 0.1411 1063.4782 0.4487 1071.0081 5.4394 1174.9391 0.4005 1228.8151 0.1625 1235.8548 8.9438 1237.8263 2.0359 1243.6377 36.7584 1264.1846 19.9488 1291.2525 2.6457 1422.5824 3.0646 1425.9821 4.0860 1428.2905 4.9217 1433.6757 1.0598 1459.5689 10.2209 1463.9863 1.3051 1504.7707 0.3017 1509.9941 0.0478 1516.6773 1.4460 1519.3929 0.1900 1522.5890 4.0998 1527.2180 2.8146 1528.5616 0.4519 1531.4750 3.3403 1535.4139 0.3880 1537.7888 7.5407 1551.5789 4.0043 1554.8914 7.4505 1561.4679 9.7815 2190.1638 0.9455 2203.1006 3.5561 3050.4989 27.2693 3051.4585 21.7589 3054.2034 15.2242 3055.7113 5.6582 3062.6835 72.4130 3064.7212 30.6077 3110.3537 4.2663 3111.1344 15.0275 3111.4338 14.5593 3112.5355 16.2173 3122.4954 60.1240 3123.0429 67.5071 3158.6909 17.3691 3160.2157 20.8374 3161.3885 21.3950 3175.4323 25.5398 3190.2555 20.1690 3214.3289 14.1090 3494.2917 42.3948 3494.5369 86.8289 > 0.85614 GHz 0.61241 GHz 0.42707 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$