NIST 06301520223D 1 1.00000 -312.28722 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 0 0 0 0 0 0999 V2000 4.8818 1.4751 2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 1.8645 2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 1.0776 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 2.1952 4.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 1.4578 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 3.7083 3.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 0.6693 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 0.3905 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 1.6661 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 1.7005 3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 2.9397 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 1.2413 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.0001 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 2.0009 4.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 1.7482 4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 1.2821 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 2.5345 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 3.9328 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 4.2188 3.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2116 4.1540 4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.9123 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 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. > 2015-06-30 > 111-27-3 > B3LYP/6-31G* > 1.4759 debye > -312.287217320 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.9667 3.3412 74.7819 1.4853 119.5249 1.4773 139.9183 3.6018 145.3894 0.2275 234.5535 1.5852 280.8889 121.0339 289.5301 1.1679 357.4511 1.0993 403.2653 2.8878 511.3390 12.0940 744.9715 3.4293 774.3726 3.0512 809.8898 0.7730 878.1466 0.1224 916.7750 1.4278 979.8770 0.6459 1019.2882 16.9535 1025.9674 2.1963 1056.0257 1.3539 1079.2657 85.5734 1092.0941 1.9653 1136.9452 0.5804 1195.9180 1.8540 1228.2037 0.6770 1243.4557 27.5945 1294.0157 5.1606 1305.0979 21.2979 1328.2630 5.9807 1333.6350 1.9945 1347.4774 1.2338 1382.9543 8.1719 1397.3461 6.2255 1424.6395 0.7748 1443.3452 4.8597 1480.1522 10.0213 1513.1733 1.0627 1517.8528 0.5196 1522.2592 0.4398 1531.6548 2.7753 1536.8853 1.4226 1538.8680 7.5828 1559.2860 3.2111 2973.7607 55.4329 2997.7812 60.6047 3014.1809 1.6881 3021.1669 37.9935 3025.5820 27.5868 3042.3062 30.6174 3043.3213 20.6760 3046.0732 16.1883 3058.9338 38.1567 3065.6437 32.3897 3088.8416 100.2700 3107.1303 49.3777 3115.9698 53.0106 3752.4444 9.5436 > 8.50148 GHz 0.80724 GHz 0.77403 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$