NIST 07071514223D 1 1.00000 -624.92523 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 4.1416 -2.0870 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -2.6268 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.8943 0.8456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -0.5769 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 0.0740 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -0.7147 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 1.5405 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 2.0399 -0.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 2.4214 -0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 1.8412 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 2.7209 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 2.0436 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 3.8438 -0.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 -2.7311 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -3.6977 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 0.0056 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -0.2572 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0322 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 1.4936 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6687 1.0267 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4504 2.6382 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 1.9731 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 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. > 2015-07-07 > 296767-16-3 > B3LYP/6-31G* > 3.1619 debye > -624.925232046 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.4483 2.7153 46.6602 3.0640 59.3545 0.3362 78.6403 0.4115 112.9953 6.2217 160.4332 6.4822 211.0264 1.8643 255.9952 0.7186 307.8409 1.7001 329.2864 11.5855 383.4040 3.4212 409.0304 5.2319 437.0622 42.6024 471.2779 14.5741 546.5405 9.7755 586.9819 16.3098 606.5036 33.6444 631.4200 10.5078 653.2671 48.8903 666.0294 16.1171 728.5778 26.5329 746.7299 193.9341 785.6021 3.9473 832.9313 17.8779 938.1086 14.5030 954.7004 92.5988 961.4134 0.6931 987.2883 4.2783 1002.2994 0.8242 1026.1622 160.7397 1042.1114 5.7161 1068.8281 0.7847 1070.3049 7.5012 1151.6754 2.3038 1176.1532 4.9186 1186.4825 49.0140 1237.5122 10.4098 1239.2490 419.4367 1304.7339 4.9013 1374.8306 2.2550 1400.6182 75.0786 1420.0718 35.2578 1458.6624 33.0591 1501.2620 7.6828 1506.1819 8.9798 1527.6845 10.5669 1621.6203 8.9237 1647.9897 14.4708 1652.0036 83.3632 1695.4441 176.6342 1870.7616 340.1596 3070.1761 2.7099 3134.6006 7.5700 3176.8303 21.1969 3180.5628 9.4680 3194.7358 8.2974 3210.7797 14.5628 3239.5851 3.8975 3530.3512 26.4902 3638.1024 14.4214 > 1.43070 GHz 0.48631 GHz 0.38497 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$