Ethanone, 1-phenyl- NIST 06201314153D 1 1.00000 -384.89599 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 6.6432 4.3424 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 2.9844 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4274 2.8255 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 1.8461 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 0.5992 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 1.9797 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 -0.4897 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -0.3471 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 0.8881 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 5.0394 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 4.2808 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 4.7252 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 0.5130 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 2.9348 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 -1.4508 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 -1.1973 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 1.0015 -0.5078 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 4 5 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 6 1 0 4 6 2 0 1 10 1 0 1 11 1 0 1 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 8 16 1 0 9 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. > 2013-06-20 > 98-86-2 > Ethanone, 1-phenyl- Acetophenone 1-Feniletanone 1-Phenyl-1-ethanone > B3LYP/6-31G* > 2.9976 debye > -384.895987288 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.1662 3.1757 153.8426 0.2018 160.6834 0.1488 218.4496 4.7442 365.4420 0.8208 415.8059 0.0023 431.5035 0.0063 465.5329 0.6946 594.8932 25.7482 603.2850 8.7432 632.3651 1.0187 706.7026 25.9221 743.5045 0.5369 779.1664 29.3007 866.5570 0.1488 944.8313 2.0574 964.7690 30.3400 984.3391 0.3746 1009.1583 0.3935 1018.8895 0.8661 1053.1054 3.5421 1056.5332 1.3997 1099.8430 1.2040 1115.7710 5.0446 1194.0821 0.5881 1211.0490 15.0450 1289.5491 184.0344 1349.9081 6.4062 1368.3173 2.8536 1410.3715 43.0479 1495.6703 18.1354 1498.7726 8.9686 1507.0677 9.4497 1540.1808 0.8270 1639.2183 8.0224 1659.0947 20.1284 1779.2806 161.0121 3053.3028 2.8677 3112.7305 10.0353 3169.8933 11.9378 3185.1837 0.0459 3195.4062 10.0518 3205.5013 27.4548 3214.1363 14.8479 3226.4337 5.4443 > 3.68044 GHz 1.21069 GHz 0.91620 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$