NIST 07061521513D 1 1.00000 -463.71174 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 1.3128 0.2021 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 1.6145 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 2.1558 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 3.4933 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 4.6193 2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -0.7599 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 0.0117 0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 1.0964 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 0.5206 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 1.5928 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 1.5373 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 2.3120 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 2.2300 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 1.4178 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 3.5149 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 4.6438 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 5.5587 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 1.8690 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 1.5526 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -0.2703 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 0.0405 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 2.0704 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 1.1556 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3800 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 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 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 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 > 62030-43-7 > B3LYP/6-31G* > 4.1176 debye > -463.711741355 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.6491 0.8200 60.8481 0.4083 69.8017 0.4706 76.1918 0.8689 103.8752 0.0392 145.3127 2.0804 163.4437 4.0328 180.2272 2.0779 241.4552 0.0062 272.6070 1.2850 351.1520 3.2637 359.9761 0.3211 420.2486 1.6419 504.7694 2.1497 591.5523 11.3898 661.4836 18.6595 720.1226 2.4673 776.8026 2.3223 793.6219 0.3981 855.8484 5.7312 916.5018 1.2291 922.3486 3.3494 943.1032 36.6747 953.0754 0.9574 1008.7760 14.4990 1023.5653 2.4612 1038.8546 8.5981 1054.7915 2.9934 1079.2118 45.7257 1114.8211 141.1474 1158.4480 2.1123 1193.2372 2.0438 1215.9492 98.4907 1264.1024 134.6079 1284.2600 1.3477 1295.2766 74.3802 1337.4952 89.1716 1340.0294 7.0006 1342.4240 3.0221 1352.7372 3.0247 1379.0120 38.1827 1442.6002 2.4840 1445.6594 6.8366 1474.8629 2.0599 1513.5418 5.1488 1521.0254 4.9077 1525.5983 6.1742 1532.1850 7.1282 1536.9783 9.5285 1549.3929 2.3737 1733.2720 8.0717 1839.7951 319.6822 3030.3841 21.7192 3039.7551 11.7915 3047.3992 23.5079 3062.2918 27.7935 3072.3635 15.7874 3078.6551 9.4306 3086.6791 14.1503 3095.1214 1.0196 3118.2225 70.5587 3125.5005 32.0779 3134.7278 16.2583 3143.1123 29.8576 3156.4395 4.7219 3236.2326 20.4650 > 1.55262 GHz 0.64883 GHz 0.47780 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$