NIST 08031215023D 1 1.00000 -645.74098 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3433 -4.4933 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -5.7352 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -3.3841 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -4.3111 1.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3381 -5.1962 2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 -3.2872 0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -3.5876 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 -2.1021 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -1.1406 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -1.4447 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -2.6172 1.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -4.8512 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -5.8778 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -6.9250 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 -1.8872 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 -0.1536 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 -0.6862 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 -4.9692 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 -6.8372 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 -6.6471 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 -7.6376 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 -7.4348 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 14 1 0 4 5 2 0 4 6 2 0 10 9 1 0 9 8 2 0 8 3 1 0 3 1 2 0 1 2 1 0 2 13 2 0 13 12 1 0 12 7 2 0 3 7 1 0 7 11 1 0 10 11 2 0 8 15 1 0 9 16 1 0 10 17 1 0 12 18 1 0 13 19 1 0 14 20 1 0 14 21 1 0 14 22 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. > 2012-08-03 > 23141-61-9 > B3LYP/6-31G* > 2.0191 debye > -645.740979593 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 75.0081 1.0790 89.1506 3.8520 124.0414 0.2778 169.8429 0.7680 199.4046 1.4280 215.6316 5.5806 279.3647 0.0694 301.2568 2.4130 373.3720 0.8164 390.2249 1.7063 436.1068 2.1562 448.6384 0.2349 501.4294 3.9930 522.4335 3.8696 555.1666 2.6013 588.6520 3.4326 651.8331 1.8626 672.7603 0.7670 736.6375 2.0442 766.3552 6.6657 780.0986 2.6842 809.9314 21.6238 835.6292 29.9026 861.2321 20.0590 893.0047 22.9404 947.6598 1.0681 975.2158 0.0147 993.0099 0.4097 1005.9838 0.6856 1022.6426 0.1818 1069.1518 5.8964 1073.9442 1.1034 1076.6373 1.1593 1175.7132 8.1368 1185.8079 4.1146 1245.5082 0.5131 1254.7196 10.1886 1287.3641 3.4208 1382.5142 29.4996 1383.7431 12.9982 1394.1401 47.7355 1405.1789 148.0820 1446.8007 1.0505 1461.2831 8.5425 1497.6617 16.3450 1518.0378 11.3076 1521.0501 4.7637 1550.0963 35.8672 1605.5563 29.4192 1626.7271 157.0648 1655.3716 40.0278 1673.9388 21.2603 3067.8400 14.0121 3130.5521 10.6908 3146.1207 10.7734 3169.7623 28.9423 3198.7491 8.6934 3212.9769 14.0153 3226.3515 5.3768 3253.0822 2.1430 > 1.18636 GHz 0.63856 GHz 0.42943 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$