CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-383.969022
Energy at 298.15K	-383.977028
HF Energy	-382.546302
Nuclear repulsion energy	400.748142

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3068	6.24
2	A'	3234	3063	10.05
3	A'	3226	3055	15.36
4	A'	3216	3046	7.28
5	A'	3208	3038	8.96
6	A'	3206	3036	0.46
7	A'	3086	2923	1.91
8	A'	1756	1663	97.65
9	A'	1657	1569	9.25
10	A'	1638	1551	7.08
11	A'	1533	1452	1.05
12	A'	1510	1430	12.94
13	A'	1488	1410	20.87
14	A'	1465	1387	3.47
15	A'	1420	1345	63.73
16	A'	1347	1276	6.27
17	A'	1310	1240	159.30
18	A'	1216	1152	5.80
19	A'	1197	1134	0.27
20	A'	1118	1059	6.09
21	A'	1110	1051	0.38
22	A'	1053	997	4.83
23	A'	1011	958	0.67
24	A'	979	927	20.74
25	A'	745	706	2.22
26	A'	625	592	0.75
27	A'	599	568	24.53
28	A'	465	440	0.43
29	A'	369	350	0.52
30	A'	223	211	4.46
31	A"	3171	3003	6.29
32	A"	1514	1434	13.39
33	A"	1050	995	1.02
34	A"	893	846	0.87
35	A"	873	827	0.64
36	A"	861	815	0.49
37	A"	826	783	0.38
38	A"	728	690	85.53
39	A"	599	568	16.78
40	A"	436	413	0.23
41	A"	405	383	0.62
42	A"	388	368	0.00
43	A"	183	173	0.26
44	A"	150	142	0.04
45	A"	46	43	2.88

Unscaled Zero Point Vibrational Energy (zpe) 30185.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 28588.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*

A	B	C
0.12267	0.04052	0.03063

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.666	2.196	0.000
C2	0.238	1.696	0.000
C3	0.000	0.214	0.000
O4	-0.702	2.475	0.000
C5	1.048	-0.719	0.000
C6	-1.327	-0.241	0.000
C7	0.769	-2.088	0.000
C8	-1.602	-1.607	0.000
C9	-0.555	-2.535	0.000
H10	1.651	3.285	0.000
H11	2.204	1.840	0.883
H12	2.204	1.840	-0.883
H13	2.083	-0.390	0.000
H14	-2.126	0.495	0.000
H15	1.585	-2.805	0.000
H16	-2.633	-1.951	0.000
H17	-0.769	-3.600	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5133	2.5893	2.3849	2.9795	3.8600	4.3764	5.0145	5.2260	1.0891	1.0930	1.0930	2.6192	4.1559	5.0013	5.9734	6.2868
C2	1.5133		1.5008	1.2211	2.5468	2.4902	3.8203	3.7808	4.3042	2.1264	2.1597	2.1597	2.7846	2.6511	4.6978	4.6414	5.3908
C3	2.5893	1.5008		2.3675	1.4029	1.4031	2.4265	2.4255	2.8041	3.4865	2.8775	2.8775	2.1686	2.1440	3.4096	3.4088	3.8908
O4	2.3849	1.2211	2.3675		3.6418	2.7869	4.7937	4.1799	5.0118	2.4886	3.1027	3.1027	3.9955	2.4385	5.7538	4.8288	6.0753
C5	2.9795	2.5468	1.4029	3.6418		2.4228	1.3969	2.7951	2.4221	4.0488	2.9432	2.9432	1.0858	3.3977	2.1541	3.8817	3.4065
C6	3.8600	2.4902	1.4031	2.7869	2.4228		2.7934	1.3934	2.4204	4.6153	4.1926	4.1926	3.4134	1.0857	3.8801	2.1516	3.4051
C7	4.3764	3.8203	2.4265	4.7937	1.3969	2.7934		2.4193	1.3970	5.4443	4.2736	4.2736	2.1467	3.8789	1.0866	3.4044	2.1571
C8	5.0145	3.7808	2.4255	4.1799	2.7951	1.3934	2.4193		1.3994	5.8747	5.2102	5.2102	3.8808	2.1660	3.4050	1.0866	2.1602
C9	5.2260	4.3042	2.8041	5.0118	2.4221	2.4204	1.3970	1.3994		6.2236	5.2466	5.2466	3.3995	3.4127	2.1567	2.1586	1.0867
H10	1.0891	2.1264	3.4865	2.4886	4.0488	4.6153	5.4443	5.8747	6.2236		1.7811	1.7811	3.7002	4.6952	6.0900	6.7651	7.2979
H11	1.0930	2.1597	2.8775	3.1027	2.9432	4.1926	4.2736	5.2102	5.2466	1.7811		1.7656	2.4015	4.6186	4.7683	6.2085	6.2620
H12	1.0930	2.1597	2.8775	3.1027	2.9432	4.1926	4.2736	5.2102	5.2466	1.7811	1.7656		2.4015	4.6186	4.7683	6.2085	6.2620
H13	2.6192	2.7846	2.1686	3.9955	1.0858	3.4134	2.1467	3.8808	3.3995	3.7002	2.4015	2.4015		4.3004	2.4656	4.9674	4.2940
H14	4.1559	2.6511	2.1440	2.4385	3.3977	1.0857	3.8789	2.1660	3.4127	4.6952	4.6186	4.6186	4.3004		4.9655	2.4982	4.3138
H15	5.0013	4.6978	3.4096	5.7538	2.1541	3.8801	1.0866	3.4050	2.1567	6.0900	4.7683	4.7683	2.4656	4.9655		4.3035	2.4850
H16	5.9734	4.6414	3.4088	4.8288	3.8817	2.1516	3.4044	1.0866	2.1586	6.7651	6.2085	6.2085	4.9674	2.4982	4.3035		2.4884
H17	6.2868	5.3908	3.8908	6.0753	3.4065	3.4051	2.1571	2.1602	1.0867	7.2979	6.2620	6.2620	4.2940	4.3138	2.4850	2.4884

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.420	C1	C2	O4	121.057
C2	C1	H10	108.484	C2	C1	H11	110.884
C2	C1	H12	110.884	C2	C3	C5	122.546
C2	C3	C6	118.043	C3	C2	O4	120.523
C3	C5	C7	120.142	C3	C5	H13	120.706
C3	C6	C8	120.300	C3	C6	H14	118.408
C5	C3	C6	119.412	C5	C7	C9	120.200
C5	C7	H15	119.779	C6	C8	C9	120.150
C6	C8	H16	119.852	C7	C5	H13	119.153
C7	C9	C8	119.797	C7	C9	H17	120.057
C8	C6	H14	121.292	C8	C9	H17	120.147
C9	C7	H15	120.022	C9	C8	H16	119.998
H10	C1	H11	109.417	H10	C1	H12	109.417
H11	C1	H12	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)