NIST 07091508243D 1 1.00000 -553.59145 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.6921 4.1779 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 2.9042 -1.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 1.8506 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 5.0694 -1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 4.5783 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7915 0.6532 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 1.9447 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -0.4302 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 0.8515 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -0.3458 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 -1.5004 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -1.5218 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 2.6990 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0385 5.7517 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 4.5187 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6737 5.6769 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8771 0.5794 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 2.8662 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 -1.3520 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.9059 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -2.3952 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 7 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 21 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. > 2015-07-09 > 122-85-0 > B3LYP/6-31G* > 6.4758 debye > -553.591447423 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.1265 0.7279 58.4462 2.9100 60.7566 0.8865 127.7224 4.5454 131.7401 0.5516 207.8906 4.9483 227.0493 17.0766 302.9007 1.3051 339.8738 0.9947 362.5536 1.1876 427.2488 0.2947 464.1098 6.5390 523.2295 27.7132 558.4198 41.6612 586.6828 4.2142 625.1883 11.7955 649.4236 4.5847 675.5586 32.5768 730.6310 0.5448 824.8371 24.6802 828.5666 32.9341 868.0842 16.8637 878.2001 26.1216 947.3879 0.0672 966.7861 1.5438 1005.0191 0.4312 1022.5422 30.1645 1033.9829 1.7245 1034.1355 0.7297 1065.0402 11.9041 1149.4434 8.0761 1198.9863 128.9084 1245.9439 13.3462 1251.2838 122.0397 1290.5516 129.2838 1338.0202 8.2104 1363.3901 246.9553 1426.7444 41.3591 1439.0599 36.6180 1461.5720 100.9416 1498.1986 7.8950 1517.8593 13.2712 1555.6393 0.8421 1567.0764 316.3577 1637.4949 201.7037 1664.9399 152.7533 1794.9112 224.5963 1801.7569 226.4993 2898.6516 165.4727 3062.9880 6.5211 3128.3678 13.4448 3161.2585 6.5164 3170.8615 14.0840 3189.4462 15.7968 3217.3569 1.2414 3277.5040 4.2216 3608.6764 17.5888 > 3.09201 GHz 0.42185 GHz 0.37208 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$