CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-383.798243
Energy at 298.15K
HF Energy	-382.497808
Nuclear repulsion energy	400.158747

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 QCISD/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	2.169	0.000
C2	0.275	1.691	0.000
C3	0.000	0.212	0.000
O4	-0.651	2.497	0.000
C5	1.031	-0.740	0.000
C6	-1.337	-0.219	0.000
C7	0.729	-2.105	0.000
C8	-1.636	-1.582	0.000
C9	-0.603	-2.528	0.000
H10	1.716	3.257	0.000
H11	2.241	1.802	0.883
H12	2.241	1.802	-0.883
H13	2.067	-0.429	0.000
H14	-2.122	0.524	0.000
H15	1.531	-2.834	0.000
H16	-2.669	-1.907	0.000
H17	-0.836	-3.586	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5165	2.6018	2.3881	2.9882	3.8747	4.3869	5.0293	5.2376	1.0874	1.0919	1.0919	2.6218	4.1743	5.0066	5.9857	6.2945
C2	1.5165		1.5038	1.2287	2.5449	2.4991	3.8230	3.7895	4.3087	2.1283	2.1580	2.1580	2.7752	2.6661	4.6953	4.6487	5.3918
C3	2.6018	1.5038		2.3764	1.4029	1.4045	2.4296	2.4278	2.8054	3.4951	2.8864	2.8864	2.1643	2.1451	3.4089	3.4080	3.8885
O4	2.3881	1.2287	2.3764		3.6480	2.8019	4.8055	4.1963	5.0254	2.4864	3.1032	3.1032	3.9941	2.4611	5.7605	4.8446	6.0858
C5	2.9882	2.5449	1.4029	3.6480		2.4238	1.3987	2.7966	2.4221	4.0548	2.9507	2.9507	1.0823	3.3969	2.1530	3.8795	3.4033
C6	3.8747	2.4991	1.4045	2.8019	2.4238		2.7973	1.3948	2.4221	4.6264	4.2033	4.2033	3.4103	1.0818	3.8802	2.1502	3.4032
C7	4.3869	3.8230	2.4296	4.8055	1.3987	2.7973		2.4226	1.3975	5.4524	4.2821	4.2821	2.1454	3.8790	1.0829	3.4039	2.1539
C8	5.0293	3.7895	2.4278	4.1963	2.7966	1.3948	2.4226		1.4008	5.8863	5.2215	5.2215	3.8788	2.1613	3.4052	1.0829	2.1578
C9	5.2376	4.3087	2.8054	5.0254	2.4221	2.4221	1.3975	1.4008		6.2321	5.2553	5.2553	3.3967	3.4092	2.1555	2.1571	1.0831
H10	1.0874	2.1283	3.4951	2.4864	4.0548	4.6264	5.4524	5.8863	6.2321		1.7806	1.7806	3.7020	4.7118	6.0934	6.7746	7.3027
H11	1.0919	2.1580	2.8864	3.1032	2.9507	4.2033	4.2821	5.2215	5.2553	1.7806		1.7659	2.4055	4.6318	4.7727	6.2168	6.2671
H12	1.0919	2.1580	2.8864	3.1032	2.9507	4.2033	4.2821	5.2215	5.2553	1.7806	1.7659		2.4055	4.6318	4.7727	6.2168	6.2671
H13	2.6218	2.7752	2.1643	3.9941	1.0823	3.4103	2.1454	3.8788	3.3967	3.7020	2.4055	2.4055		4.2966	2.4644	4.9617	4.2889
H14	4.1743	2.6661	2.1451	2.4611	3.3969	1.0818	3.8790	2.1613	3.4092	4.7118	4.6318	4.6318	4.2966		4.9619	2.4920	4.3065
H15	5.0066	4.6953	3.4089	5.7605	2.1530	3.8802	1.0829	3.4052	2.1555	6.0934	4.7727	4.7727	2.4644	4.9619		4.3006	2.4828
H16	5.9857	4.6487	3.4080	4.8446	3.8795	2.1502	3.4039	1.0829	2.1571	6.7746	6.2168	6.2168	4.9617	2.4920	4.3006		2.4856
H17	6.2945	5.3918	3.8885	6.0858	3.4033	3.4032	2.1539	2.1578	1.0831	7.3027	6.2671	6.2671	4.2889	4.3065	2.4828	2.4856

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.955	C1	C2	O4	120.541
C2	C1	H10	108.521	C2	C1	H11	110.602
C2	C1	H12	110.602	C2	C3	C5	122.173
C2	C3	C6	118.438	C3	C2	O4	120.504
C3	C5	C7	120.269	C3	C5	H13	120.575
C3	C6	C8	120.291	C3	C6	H14	118.683
C5	C3	C6	119.389	C5	C7	C9	120.035
C5	C7	H15	119.815	C6	C8	C9	120.084
C6	C8	H16	119.887	C7	C5	H13	119.156
C7	C9	C8	119.931	C7	C9	H17	119.988
C8	C6	H14	121.026	C8	C9	H17	120.081
C9	C7	H15	120.150	C9	C8	H16	120.030
H10	C1	H11	109.588	H10	C1	H12	109.588
H11	C1	H12	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)