NIST 08061421453D 1 1.00000 -671.29813 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 0999 V2000 6.1263 1.9547 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 0.6967 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 2.2081 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 1.1973 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -0.3336 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -2.8649 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 -2.8211 -0.3223 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -0.0699 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 -1.6374 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -4.0861 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 -4.4008 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4158 -5.6596 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 -1.6091 0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -5.0535 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 -6.6212 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 -6.3115 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6656 2.7417 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7047 0.4990 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 3.1925 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 1.3950 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -1.9636 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.7318 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -2.9480 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -0.8479 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -3.6608 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4723 -5.8886 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -4.8213 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 -7.5999 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -7.0456 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 5 9 1 0 6 7 1 0 7 9 1 0 7 10 1 0 9 13 2 0 1 2 1 0 2 5 2 0 5 8 1 0 8 4 2 0 4 3 1 0 1 3 2 0 10 11 1 0 11 12 2 0 12 15 1 0 15 16 2 0 16 14 1 0 10 14 2 0 1 17 1 0 2 18 1 0 3 19 1 0 4 20 1 0 6 21 1 0 6 22 1 0 6 23 1 0 8 24 1 0 11 25 1 0 12 26 1 0 14 27 1 0 15 28 1 0 16 29 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. > 2014-08-06 > 1934-92-5 > B3LYP/6-31G* > 3.4202 debye > -671.298134230 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.8353 0.9912 37.7184 0.4118 61.8396 1.8505 85.1175 0.6802 137.7109 2.5731 179.5321 1.2064 206.7621 2.1355 234.3873 0.1866 264.3765 0.5239 295.1402 2.4415 354.0689 0.4820 377.3145 9.4573 416.3430 0.3403 417.6503 0.5595 425.1722 2.6356 499.7904 1.3333 535.2949 6.7647 609.0120 10.2721 631.7659 0.7194 633.5629 0.3333 650.9034 19.7499 702.0931 4.1850 708.4594 31.2133 719.8369 25.7727 735.1706 18.7084 778.3817 41.5149 805.7081 8.3804 835.2148 0.2717 845.1534 0.3239 864.5727 1.3624 918.9380 3.0923 941.6062 2.4026 961.7656 0.3546 974.0308 1.2313 989.8596 0.1726 999.8873 0.1521 1018.3701 2.7900 1019.1997 1.5627 1046.4437 49.6412 1059.7316 9.1747 1076.2783 71.5270 1112.4244 2.7394 1117.2064 9.4136 1133.1709 63.8344 1160.8330 8.9148 1193.8531 0.2408 1194.2887 0.0454 1211.5460 17.3594 1217.1348 1.3127 1223.5423 46.6541 1273.8755 20.7507 1344.2867 0.7971 1346.6904 68.9630 1364.8918 0.9865 1366.2698 31.4099 1394.3862 365.6336 1488.5124 16.2222 1493.8456 29.0118 1501.7117 3.4023 1521.7334 14.6103 1541.1847 0.2310 1547.0348 90.9562 1551.4216 29.4703 1638.4914 3.0484 1642.5969 4.0655 1659.7391 35.2400 1661.1295 0.9555 1741.9420 210.8373 3047.8675 35.8931 3117.3260 21.2251 3179.1756 14.9070 3183.3136 0.8896 3183.9661 0.4089 3192.5625 13.0628 3192.9245 6.8625 3201.9409 27.9335 3205.4641 36.4770 3210.4531 22.8192 3213.3371 15.7694 3220.1144 8.1941 3274.0127 0.4244 > 1.69038 GHz 0.26399 GHz 0.23899 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$