NIST 06301517383D 1 1.00000 -571.24939 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 0.9246 1.6920 2.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 1.1524 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 0.6261 1.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 1.2559 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 1.8554 3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 0.6997 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 2.4128 4.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 1.8802 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.7318 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 2.4924 4.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 1.3290 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.5445 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 0.2450 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 2.7554 4.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7435 0.2985 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 2.4698 4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 1.3635 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 4 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 6 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 9 1 0 0 0 0 11 17 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. > 2015-06-30 > 303-38-8 > B3LYP/6-31G* > 4.2289 debye > -571.249387626 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.4933 1.2482 107.9255 0.3796 191.7366 137.6222 208.1278 3.9250 227.4866 31.8996 307.0650 0.6498 346.5950 5.8447 371.1771 1.4395 392.5485 1.0862 480.4977 0.2234 495.2039 76.1306 503.4729 3.8443 569.0537 4.0186 607.7476 21.7929 614.3958 31.8953 637.8711 67.9783 709.9299 6.8378 712.8570 37.6618 765.2665 105.9776 807.2578 0.0008 851.0966 17.1694 897.2474 0.5332 949.7157 50.8379 971.2251 0.8076 1104.2522 62.1135 1151.0549 146.9715 1181.3230 160.5738 1201.5030 52.9805 1237.8776 83.6716 1284.2068 23.4478 1307.2055 120.5164 1370.6848 220.9100 1409.3685 67.1691 1432.3159 97.5766 1523.5913 134.2190 1546.8670 40.6345 1652.2848 20.3144 1676.9076 52.7821 1802.7549 323.2997 3173.3387 15.0185 3211.9083 9.7202 3238.9223 3.2946 3685.6324 57.7124 3692.4377 104.7851 3776.3593 68.3885 > 1.93454 GHz 0.93178 GHz 0.62888 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$