NIST 07101412213D 1 1.00000 -554.80445 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 6.2734 1.7439 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 2.0218 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 1.0545 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -0.1979 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 -0.4958 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 0.4799 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1157 0.3015 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 -0.7883 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1402 -0.7063 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2381 -1.9361 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0632 -3.0899 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.3466 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0013 2.5162 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 3.0120 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -0.9713 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -1.4739 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6739 1.1276 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3674 -3.9190 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 -3.2698 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6766 -2.9551 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 0.7088 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.3900 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 1.1712 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 3 12 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 13 1 0 2 14 1 0 4 15 1 0 5 16 1 0 7 17 1 0 11 18 1 0 11 19 1 0 11 20 1 0 12 21 1 0 12 22 1 0 12 23 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. > 2014-07-10 > R37884 > B3LYP/6-31G* > 1.8584 debye > -554.804446368 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.3994 0.4282 51.8420 0.2696 62.5764 0.0179 120.3934 0.5526 128.9572 0.2593 151.1517 0.2679 183.6333 5.1164 248.9952 2.4481 321.7350 8.4152 337.3843 0.9227 362.4070 4.2430 387.7447 13.3357 418.0415 0.4082 521.7650 5.8752 583.8093 18.5486 593.9493 63.3128 649.8986 1.2682 714.4657 0.4695 729.7914 1.5432 752.7187 48.3304 778.9880 2.8597 826.2011 32.9020 838.7436 6.5901 845.7149 1.2641 944.5725 0.4732 948.4832 5.8884 958.2828 0.3423 1019.9809 0.2477 1038.9179 0.9714 1076.4128 13.2210 1102.8101 113.3760 1162.6346 5.9679 1188.1658 1.0018 1222.6194 28.2228 1224.1445 4.9231 1245.2155 12.3225 1259.0989 55.6252 1349.1276 55.5963 1354.3705 18.3235 1388.3400 627.7265 1444.7870 0.5912 1450.1560 10.1089 1499.0367 51.8316 1512.2543 5.3978 1514.6579 43.3200 1518.2190 5.1044 1527.9468 3.7257 1538.3383 11.6419 1568.7687 179.8504 1639.6325 7.5266 1678.8761 31.4298 1820.5259 657.4848 3037.8733 42.4428 3079.0264 40.2708 3093.7730 23.5652 3121.4142 17.2934 3156.4640 20.4567 3168.1796 17.1567 3179.2364 19.8159 3181.4741 17.1385 3188.1080 18.8794 3271.9962 0.6675 3618.3392 32.6957 > 2.61572 GHz 0.44948 GHz 0.38602 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$