NIST 06101411373D 1 1.00000 -685.59666 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 0.9568 -0.7323 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -1.2043 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -0.4023 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.5517 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 0.8840 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 1.6368 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 2.9421 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 3.4579 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 2.7182 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 1.3793 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 3.5255 0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 -1.5546 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -2.7835 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -1.1924 1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -2.2034 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -0.7464 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 0.9033 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 4.4663 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 3.1187 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 -3.2283 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 7 11 2 0 1 12 1 0 12 13 1 0 12 14 2 0 1 4 2 0 4 10 1 0 10 9 1 0 9 8 2 0 8 7 1 0 7 6 1 0 6 5 1 0 10 5 2 0 5 3 1 0 3 2 2 0 1 2 1 0 2 15 1 0 3 16 1 0 4 17 1 0 8 18 1 0 9 19 1 0 13 20 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. > 2014-06-10 > R274232 > B3LYP/6-31G* > 3.0388 debye > -685.596662313 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.4137 0.0043 66.2966 5.2763 147.8983 0.9410 154.9932 2.0462 166.3916 3.2427 298.5524 0.3415 306.1932 0.5586 322.1075 3.8863 381.5106 0.2780 468.0768 0.8300 479.2941 0.1922 514.2059 7.7046 531.5936 37.4691 537.2080 20.5938 544.1776 4.6351 625.4493 62.8102 630.9123 16.1340 694.7367 16.5769 695.7020 62.5851 755.6649 1.9317 763.1852 0.3896 774.2453 61.4207 840.7209 3.6693 844.3973 50.5076 860.2219 3.0874 902.1083 70.3434 949.5432 12.7957 954.2715 5.6297 980.1487 0.0918 1011.5094 1.0385 1099.8227 121.4930 1132.6351 3.6298 1160.1681 67.4534 1192.2827 433.0410 1206.2527 52.7805 1263.1288 0.4908 1293.4345 0.8194 1308.9550 59.2189 1383.6058 10.4139 1399.2074 141.1068 1417.4510 17.1945 1487.1859 9.0236 1527.9583 15.1136 1615.4255 25.9655 1660.5500 93.2001 1684.0249 129.1098 1821.6314 331.8455 1851.0191 554.0972 3195.7406 6.8966 3218.6822 0.6439 3225.4383 0.6016 3241.0120 0.9427 3242.8784 0.6441 3700.1428 91.7167 > 2.20870 GHz 0.36664 GHz 0.31444 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$