NIST 08031215123D 1 1.00000 -858.41333 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 10.9119 30.8717 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4380 31.0002 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7414 32.5013 0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9462 30.2237 1.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1521 30.4038 -1.2235 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3603 30.0464 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4334 31.6320 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6185 32.9546 -0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0467 33.0644 0.9602 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9201 29.0166 1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3069 30.8762 2.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3540 30.2909 -1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4632 30.1196 -2.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 2 0 2 3 1 0 2 4 1 0 2 5 1 0 3 8 2 0 3 9 2 0 4 10 2 0 4 11 2 0 5 12 2 0 5 13 2 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. > 2012-08-03 > 509-14-8 > B3LYP/6-31G* > 0.0039 debye > -858.413334176 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.0592 0.4886 56.0825 0.4788 60.1725 0.0008 79.9120 0.0006 169.7572 0.0268 193.9952 0.0004 218.0957 4.9326 220.3170 3.8932 220.5943 3.8897 346.3856 0.6750 346.5476 0.6752 350.4803 0.0008 394.9166 0.0000 414.3621 0.0069 607.8115 2.7056 608.0099 2.7150 671.5528 5.2215 713.3148 0.0001 806.3586 81.6242 806.4424 81.6254 811.2015 91.5996 869.7485 0.0002 982.2078 11.0831 993.1228 7.6590 993.5494 7.5842 1345.4593 131.7316 1345.6313 131.6325 1348.7296 178.1159 1426.1298 0.0002 1710.2999 0.0528 1717.7625 340.2804 1717.8181 340.6601 1752.1664 186.5729 > 0.92907 GHz 0.90866 GHz 0.90849 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$