NIST 07061519193D 1 1.00000 -677.87676 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2276 -1.2992 0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -0.6524 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 0.6335 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 0.8321 -0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 -0.3487 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -0.6018 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 -1.6645 0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 0.4994 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -1.2532 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -0.4848 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 -1.0817 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -2.4225 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -3.1732 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -2.5951 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 0.2415 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 0.5540 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -0.4924 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6842 -2.8801 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -4.2162 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -3.1636 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 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. > 2015-07-06 > 54798-92-4 > B3LYP/6-31G* > 2.8292 debye > -677.876755454 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.9039 0.0001 48.9426 2.7614 92.2966 0.1923 102.0292 1.3734 190.3261 0.1492 225.9722 1.7087 297.0888 3.5488 307.3587 0.0034 415.0628 0.0020 427.8638 0.4743 471.2836 3.3432 517.0861 4.9158 552.6221 14.1713 595.4391 52.9066 629.3155 0.1727 697.4344 53.0067 698.7178 20.0830 705.7565 34.6407 721.5862 22.9553 737.2201 91.1149 779.3370 39.4884 803.4563 7.3603 858.0191 0.0009 943.2611 5.0497 980.9452 0.0013 1005.2111 0.4854 1016.3244 20.1946 1025.5786 14.3131 1047.0975 17.2553 1066.9779 19.8477 1093.4531 18.7927 1117.4763 23.8388 1174.5964 227.6630 1195.8479 1.6684 1207.4468 39.2471 1215.9056 84.5281 1293.7135 62.7918 1335.1737 19.9310 1360.1559 0.0915 1368.8548 2.4382 1409.9114 25.9844 1429.3916 30.9149 1512.1053 31.4282 1535.5659 117.4612 1551.4931 0.8542 1656.8902 1.6022 1657.8256 5.5567 1846.0119 266.2437 3196.1131 0.0376 3207.0556 13.8750 3217.7287 20.5332 3244.8061 0.3950 3246.2476 0.3260 3694.0472 91.5662 > 2.33306 GHz 0.34518 GHz 0.30070 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$