NIST 06221405003D 1 1.00000 -844.49176 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.6478 4.3266 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 2.9671 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4294 2.7938 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 1.8394 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8247 0.5900 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 1.9800 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.4952 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 0.9018 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -0.3276 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -1.6909 0.2705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4738 5.0151 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 4.2635 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 4.7209 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.4919 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 2.9343 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -1.4609 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 1.0104 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 9 10 1 0 4 5 1 0 5 7 2 0 7 9 1 0 9 8 2 0 8 6 1 0 4 6 2 0 1 11 1 0 1 12 1 0 1 13 1 0 5 14 1 0 6 15 1 0 7 16 1 0 8 17 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. > 2014-06-22 > 99-91-2 > B3LYP/6-31G* > 2.2506 debye > -844.491762913 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.6609 2.3861 88.0747 1.7836 163.5014 0.2502 173.2026 4.2168 258.6223 0.0956 299.6834 2.6963 317.3497 0.5025 420.0788 0.0045 443.7028 4.6944 475.9980 2.8456 526.9398 26.4340 598.1597 10.6938 626.7258 4.7095 643.4408 1.1456 726.4005 1.5021 773.0800 24.7428 836.0624 23.6366 854.8377 20.5267 963.4689 0.2934 966.7011 45.2420 994.7180 0.5453 1030.5465 27.4905 1056.4720 1.4536 1096.8335 3.6118 1110.6788 65.9376 1140.7485 7.1221 1209.9489 15.6087 1289.5781 205.1798 1332.7604 2.5749 1349.0544 6.4266 1409.8303 33.7256 1445.3607 35.0418 1498.7800 10.3663 1507.4021 9.9845 1534.5014 12.0853 1621.8996 14.7450 1647.2727 102.8188 1780.2138 166.3223 3053.4689 2.7166 3112.7824 9.3106 3171.8247 10.9351 3209.1772 5.3763 3219.3837 0.2980 3227.5090 4.5807 3232.2357 2.6149 > 3.66997 GHz 0.54999 GHz 0.47974 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$