NIST 06161418433D 1 1.00000 -1724.48269 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 12 0 0 0 0 0 0 0 0999 V2000 29.0196 18.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1047 19.6069 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 31.1898 21.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1047 19.6069 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1047 19.6069 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5263 20.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6831 18.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3683 17.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8412 22.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1047 19.6069 3.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1047 19.6069 -3.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5790 21.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6304 17.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 3 0 2 3 1 0 2 4 1 0 2 5 1 0 2 6 1 0 2 7 1 0 3 9 3 0 4 10 3 0 5 11 3 0 6 12 3 0 7 13 3 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. > 2014-06-16 > 13007-92-6 > B3LYP/6-31G* > 0.0002 debye > -1724.48269016 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 64.3964 0.0000 64.3967 0.0000 64.5784 0.0000 95.1802 0.0000 95.3056 0.0000 95.3058 0.0000 105.5765 1.7630 105.5772 1.7631 105.8372 1.7581 339.7298 0.0000 339.8708 0.0000 339.8718 0.0000 395.4605 0.0000 395.6884 0.0000 396.1134 0.0000 444.6544 28.0281 444.6568 28.0293 445.1085 27.9619 517.0149 0.0001 517.0157 0.0001 517.1293 0.0000 528.3272 0.0000 528.6142 0.0000 528.6146 0.0000 678.9958 193.1249 678.9991 193.1116 679.1254 193.1456 2082.9212 1743.8273 2082.9224 1743.8700 2083.4717 1744.2372 2103.1310 0.0001 2103.5060 0.0000 2190.0413 0.0000 > 0.65031 GHz 0.65030 GHz 0.65028 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$