NIST 08101209293D 1 1.00000 -493.44777 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 1.3165 0.1408 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 1.6246 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -0.7286 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -0.4400 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.3505 1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 -2.0989 0.7534 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -1.8042 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -2.7097 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -2.3305 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -3.9209 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 2.1680 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 1.9653 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 1.9001 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 0.1538 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -2.7336 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -1.9560 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.0383 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -3.4161 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 5 3 2 0 9 7 1 0 10 8 2 0 1 4 2 0 4 7 1 0 7 8 1 0 8 6 1 0 6 3 1 0 1 3 1 0 2 11 1 0 2 12 1 0 2 13 1 0 4 14 1 0 6 15 1 0 9 16 1 0 9 17 1 0 9 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. > 2012-08-10 > 4160-72-9 > B3LYP/6-31G* > 4.3505 debye > -493.447769979 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.5971 0.1176 96.6683 0.0266 133.0875 0.0215 144.2631 0.7397 199.7990 5.2937 265.9925 3.0496 314.2865 0.0221 342.6339 0.3910 399.8422 22.6436 410.3658 4.0585 439.4442 25.6662 523.6955 3.7380 644.9584 1.6478 687.2092 51.7883 699.9449 6.3331 748.8840 36.2541 764.9002 39.5027 784.8672 8.7247 861.7848 1.0120 914.3534 12.1477 1031.0850 6.4068 1080.2455 24.9653 1080.9169 2.6543 1159.1216 12.2771 1166.2244 0.2193 1228.9769 27.5669 1248.2708 10.9325 1348.9317 132.6708 1401.2999 58.3780 1421.6878 0.2462 1448.4049 5.0806 1465.2124 82.0709 1469.9605 69.6396 1500.1561 5.6122 1525.3034 8.2888 1533.5689 11.6063 1535.8203 57.1998 1715.2734 55.2566 1792.4249 562.4976 1814.4236 525.9719 3053.4217 25.1453 3062.5551 50.7581 3109.2433 12.1140 3122.5959 22.6290 3131.7921 15.5914 3199.9580 0.5079 3209.2714 6.6059 3602.9408 58.1449 > 2.33307 GHz 1.13756 GHz 0.77210 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$