NIST 06191421353D 1 1.00000 -327.09810 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -2.8274 0.8934 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 0.9325 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -0.5110 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 1.8375 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 -0.0623 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -0.9744 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -0.7241 -2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 0.6041 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 1.9551 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -1.1052 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -0.6415 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 1.7314 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 2.8584 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 1.7050 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 0.4424 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7585 -0.6307 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 -2.0411 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -1.2585 -2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 6 7 1 0 1 2 1 0 2 5 1 0 5 6 1 0 6 3 1 0 1 3 1 0 2 8 1 0 2 9 1 0 3 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 7 18 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. > 2014-06-19 > 13220-33-2 > B3LYP/6-31G* > 1.1567 debye > -327.098099880 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 72.0842 0.6339 160.1430 1.9750 229.8847 0.2107 324.5679 124.2946 354.8301 9.6437 396.1658 2.3946 420.4059 8.9014 437.4799 3.1525 645.3674 8.2575 732.2631 20.9085 814.4051 3.2526 835.5467 3.7254 862.4555 5.6789 910.3737 3.3236 964.1172 12.1067 991.0567 24.6258 1039.0606 41.3667 1051.3621 17.0648 1100.8373 11.9629 1106.5503 19.8613 1172.0972 8.6522 1213.5200 3.0418 1222.4643 25.8800 1265.8454 11.4516 1282.7412 5.1927 1297.7673 26.9063 1345.5309 27.9778 1350.5909 1.9333 1369.5622 6.4165 1389.4199 17.6558 1433.8371 2.8316 1478.1408 0.4496 1507.2918 4.6675 1509.9740 0.4368 1522.2506 9.5417 1534.1431 3.0085 1545.8931 3.4678 3001.8007 26.0097 3008.4050 82.0225 3024.0078 77.4798 3035.7974 51.6018 3082.0046 7.1599 3083.4211 65.8042 3095.0293 23.4850 3109.7874 2.5310 3116.1631 52.7522 3131.2216 31.3007 3736.3149 8.8680 > 3.67289 GHz 2.54669 GHz 2.09943 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$