NIST 06211408203D 1 1.00000 -512.29343 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 0.1050 0.0270 0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 0.7553 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -0.0105 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 1.8954 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -1.4248 -0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -2.1898 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 -3.6672 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -4.4342 -0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -4.1212 0.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 0.5950 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 0.4454 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 0.1979 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -1.8300 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -2.0206 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -1.9403 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -5.3598 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 1 10 1 0 3 11 1 0 3 12 1 0 5 13 1 0 6 14 1 0 6 15 1 0 8 16 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. > 2014-06-21 > 142-73-4 > B3LYP/6-31G* > 2.1988 debye > -512.293426864 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.1696 2.6574 47.7899 0.7337 81.4524 1.6016 106.5939 1.7225 156.4251 2.1438 248.1876 0.9938 296.2581 1.0045 418.8341 3.5692 488.8520 11.6454 536.3673 29.6935 555.1143 54.2449 619.2690 60.1914 647.9985 16.3722 692.7504 151.7379 710.1056 56.4786 781.3062 84.4365 861.1521 21.2440 924.1908 16.0093 995.9034 7.7125 1047.9024 3.4828 1117.3423 166.0777 1178.4030 82.8151 1191.7979 125.1155 1215.0487 186.5883 1240.6330 52.8998 1283.5082 7.4550 1326.4863 12.9672 1362.1594 20.3746 1398.1518 50.5860 1445.4909 73.5873 1512.7244 3.3334 1525.9114 50.6045 1532.8593 3.8425 1851.9788 255.1636 1860.9346 297.0533 2903.6648 64.3844 2907.2060 63.9735 3076.5888 19.0776 3104.4699 14.4126 3528.7435 17.2076 3685.2291 53.7039 3689.5924 54.2747 > 5.03353 GHz 0.63753 GHz 0.57494 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$