NIST 07011506473D 1 1.00000 -578.08181 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 5.1827 2.1845 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 2.0327 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 3.4545 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 0.9523 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 3.1928 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 0.6394 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 4.4488 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 3.1449 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 4.6031 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5660 5.9945 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 3.5836 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 4.2988 1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 2.2266 0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0345 1.2000 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 0.4101 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 0.2472 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -0.0598 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 0.6180 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 0.2576 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 5.3266 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 6.1027 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 6.2593 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 6.7392 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6985 3.3485 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 4.5930 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 2.8981 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 4.1592 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 3 2 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 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 > 2529-39-7 > B3LYP/6-31G* > 2.3292 debye > -578.081811808 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.9815 1.2406 69.7339 0.0583 78.1685 0.0703 102.0118 0.3744 135.9592 0.1900 147.9206 1.4270 172.8496 0.1204 199.9446 0.0102 214.4313 0.1955 293.4202 2.4441 321.5898 2.6498 340.6994 0.4667 362.9836 1.8383 370.1535 0.2212 414.7008 2.1386 416.8732 0.3121 481.5045 0.1116 515.6266 8.1547 519.6791 8.0989 571.7138 1.8714 602.0679 12.9567 633.8547 72.3107 654.7163 32.5438 711.8185 29.9486 730.3938 9.2414 786.0994 26.5650 811.9567 10.3865 912.9766 4.0014 914.2330 0.8971 1005.2912 6.1181 1027.6958 5.7239 1038.5264 5.2899 1054.7762 46.6223 1061.5003 1.7129 1080.3731 1.9595 1083.4457 1.3791 1097.6295 15.7913 1114.3673 1.1307 1176.4266 345.3822 1243.4630 22.9663 1259.9221 27.6563 1303.0007 5.6016 1338.4845 2.9219 1384.9189 105.2431 1431.8491 1.6706 1439.0874 1.2732 1443.2295 1.4340 1448.2399 1.1020 1453.9612 3.7260 1485.5850 9.7254 1502.9922 11.7029 1510.1200 10.9634 1518.0849 15.8383 1524.6994 3.4422 1531.2903 16.6395 1533.3537 7.1286 1540.9089 5.8153 1550.4381 1.4162 1614.6323 21.2138 1650.5809 16.2734 1806.3997 323.8642 3037.6526 24.4426 3041.7598 27.7977 3043.4545 18.9345 3045.1613 26.8130 3092.2136 24.9887 3096.7686 15.3826 3102.1098 24.4544 3113.3675 13.9094 3126.5503 18.9891 3155.4936 25.3261 3161.4417 9.9428 3204.2794 1.2007 3228.9700 3.1748 3698.2487 71.1505 > 1.15970 GHz 0.63679 GHz 0.41748 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$