NIST 08031214553D 1 1.00000 -272.97479 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 51.9819 30.0103 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7573 29.0912 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0125 29.3648 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1494 27.6128 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6297 31.5001 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6615 28.9595 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6184 29.7621 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 52.5628 29.7736 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1348 29.3529 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 50.2711 26.9586 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 51.7172 27.4190 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 51.7718 27.3345 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 52.5319 32.1197 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 50.9879 31.7524 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 51.0951 31.7702 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 48.1992 29.3071 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 48.5453 27.8666 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 48.1262 29.4087 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 1 7 1 0 1 8 1 0 2 9 1 0 4 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 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. > 2012-08-03 > 6795-87-5 > B3LYP/6-31G* > 1.1279 debye > -272.974792454 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 84.2627 2.7015 110.7570 0.1663 192.8993 0.4774 211.8339 0.6450 216.9250 0.8355 268.9763 2.6696 302.8517 1.9454 390.3197 3.2596 491.6564 1.2463 494.9012 2.0985 766.3906 1.9222 835.0882 3.8531 896.7734 11.2189 984.1392 9.6663 1007.5035 5.7215 1040.4495 2.8157 1128.2986 46.1488 1140.5881 43.6525 1158.9561 46.8364 1191.0415 6.9909 1206.0518 50.3870 1241.0168 13.6151 1322.9797 1.8387 1348.8002 8.7386 1398.7197 26.6918 1421.9910 6.0557 1432.7098 14.8643 1435.0582 2.2676 1502.8905 1.0707 1506.8133 0.3683 1514.5777 5.3712 1524.5535 1.1014 1525.5816 3.2102 1532.6944 3.2978 1540.6884 4.4851 1542.6209 10.3519 2960.4548 39.6726 2992.9813 69.6813 3038.9244 51.7461 3040.5202 14.8242 3047.5471 35.6063 3053.2245 39.7402 3076.7354 18.5646 3108.8258 44.0625 3119.1144 37.1551 3124.1554 31.1599 3128.7710 36.5953 3139.2285 30.2980 > 4.53594 GHz 2.60591 GHz 1.81232 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$