NIST 07171403553D 1 1.00000 -388.49860 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 35.0467 30.0005 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1470 29.5972 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5152 30.1919 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7330 29.3277 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5599 29.1726 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5657 29.8817 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5924 28.3818 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 39.9753 29.7574 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0122 28.7478 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0867 30.8384 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 36.0367 28.7505 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 37.4885 31.0589 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8385 30.5646 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 38.5631 28.2994 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 38.2547 28.8011 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 32.4049 30.9409 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 29.8277 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6602 29.3146 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 39.9667 30.6348 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 40.2728 30.1271 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 42.0118 29.1942 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 41.0692 27.8751 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 40.7591 28.3852 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 4 1 0 2 3 1 0 3 5 1 0 4 6 1 0 4 7 2 0 5 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 3 12 1 0 3 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 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. > 2014-07-17 > 18402-82-9 > B3LYP/6-31G* > 2.9991 debye > -388.498602792 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.2368 1.2607 71.1293 1.4732 73.2590 0.8773 113.4996 0.1615 125.2311 0.0946 149.2588 0.2719 190.9869 2.4293 220.7141 0.0933 253.3044 0.0979 285.6010 0.1827 382.3740 1.6609 447.1440 0.8279 454.8806 8.8060 585.4253 3.9701 620.0509 15.8718 743.9842 3.9825 795.0287 2.6201 842.2047 0.3750 888.4204 3.3913 913.7662 0.5426 951.4702 22.6746 967.5477 29.6744 1012.7105 6.8885 1031.1682 19.2971 1053.5123 6.9925 1062.0471 5.0269 1065.7660 0.1752 1132.4145 3.7436 1165.8340 4.9037 1211.0095 80.2817 1252.5746 14.5902 1282.5872 1.2287 1320.4977 16.5121 1331.7690 22.9365 1346.6784 6.0871 1357.4245 18.4941 1384.5836 11.6410 1411.2531 48.9170 1417.0951 5.4371 1443.0330 1.4758 1494.8657 11.6201 1503.8122 8.2160 1506.9845 4.8126 1517.5275 0.7163 1528.7999 1.1531 1530.2142 6.1681 1541.5719 3.4096 1699.5672 192.4083 1791.6618 99.0678 3012.4146 12.6899 3024.3933 4.8148 3033.2286 48.6116 3044.0937 39.1844 3044.5297 3.4035 3049.0470 7.6602 3062.5167 7.7048 3082.0267 47.5687 3100.4355 12.3434 3109.4354 63.4542 3114.0244 41.6845 3160.1688 0.6311 3164.2117 15.8875 3167.8593 17.2226 > 5.26137 GHz 0.46212 GHz 0.45180 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$