CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-378.234118
Energy at 298.15K	-378.241933
HF Energy	-377.695026
Nuclear repulsion energy	392.442738

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3162	0.98
2	A'	3530	3138	0.78
3	A'	3524	3132	3.94
4	A'	3516	3125	3.05
5	A'	3509	3119	0.59
6	A'	3502	3113	2.28
7	A'	3369	2994	0.10
8	A'	1744	1550	2.61
9	A'	1740	1546	1.34
10	A'	1721	1530	0.23
11	A'	1691	1503	9.61
12	A'	1633	1451	0.80
13	A'	1583	1407	6.57
14	A'	1574	1399	7.23
15	A'	1431	1272	5.22
16	A'	1358	1207	112.17
17	A'	1302	1158	0.80
18	A'	1269	1128	2.65
19	A'	1218	1083	0.54
20	A'	1169	1039	11.41
21	A'	1157	1028	3.66
22	A'	1103	980	0.06
23	A'	1069	950	4.44
24	A'	1044	928	11.37
25	A'	769	683	1.11
26	A'	658	585	0.12
27	A'	587	522	16.20
28	A'	471	419	0.02
29	A'	350	311	0.29
30	A'	196	174	1.42
31	A"	3548	3154	0.62
32	A"	1717	1526	2.45
33	A"	1130	1004	1.74
34	A"	1078	958	0.05
35	A"	1064	946	0.04
36	A"	1001	890	0.71
37	A"	934	831	0.03
38	A"	812	722	11.24
39	A"	760	676	6.67
40	A"	601	534	3.82
41	A"	438	389	0.00
42	A"	436	387	0.00
43	A"	194	172	0.04
44	A"	159	141	0.00
45	A"	50	45	0.86

Unscaled Zero Point Vibrational Energy (zpe) 32631.7 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29006.4 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/STO-3G

A	B	C
0.11747	0.03874	0.02929

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.687	2.268	0.000
C2	0.211	1.742	0.000
C3	0.000	0.206	0.000
O4	-0.779	2.535	0.000
C5	1.072	-0.727	0.000
C6	-1.338	-0.281	0.000
C7	0.808	-2.118	0.000
C8	-1.602	-1.668	0.000
C9	-0.527	-2.592	0.000
H10	1.682	3.372	0.000
H11	2.228	1.915	0.895
H12	2.228	1.915	-0.895
H13	2.115	-0.376	0.000
H14	-2.161	0.452	0.000
H15	1.645	-2.833	0.000
H16	-2.641	-2.033	0.000
H17	-0.728	-3.674	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5675	2.6648	2.4807	3.0578	3.9556	4.4737	5.1302	5.3405	1.1033	1.1035	1.1035	2.6789	4.2557	5.1019	6.1022	6.4144
C2	1.5675		1.5506	1.2683	2.6150	2.5472	3.9059	3.8624	4.3959	2.1955	2.2133	2.2133	2.8483	2.7002	4.7948	4.7311	5.4967
C3	2.6648	1.5506		2.4560	1.4212	1.4233	2.4601	2.4658	2.8466	3.5849	2.9468	2.9468	2.1936	2.1753	3.4556	3.4624	3.9475
O4	2.4807	1.2683	2.4560		3.7507	2.8703	4.9160	4.2832	5.1327	2.5994	3.1978	3.1978	4.1049	2.4999	5.8901	4.9326	6.2091
C5	3.0578	2.6150	1.4212	3.7507		2.4510	1.4160	2.8354	2.4564	4.1437	3.0190	3.0190	1.1000	3.4419	2.1828	3.9366	3.4533
C6	3.9556	2.5472	1.4233	2.8703	2.4510		2.8246	1.4129	2.4493	4.7388	4.2815	4.2815	3.4540	1.1022	3.9257	2.1840	3.4479
C7	4.4737	3.9059	2.4601	4.9160	1.4160	2.8246		2.4514	1.4158	5.5588	4.3681	4.3681	2.1779	3.9267	1.1011	3.4501	2.1860
C8	5.1302	3.8624	2.4658	4.2832	2.8354	1.4129	2.4514		1.4174	6.0157	5.3205	5.3205	3.9354	2.1928	3.4495	1.1012	2.1879
C9	5.3405	4.3959	2.8466	5.1327	2.4564	2.4493	1.4158	1.4174		6.3591	5.3567	5.3567	3.4477	3.4547	2.1848	2.1874	1.1009
H10	1.1033	2.1955	3.5849	2.5994	4.1437	4.7388	5.5588	6.0157	6.3591		1.7947	1.7947	3.7728	4.8266	6.2051	6.9209	7.4464
H11	1.1035	2.2133	2.9468	3.1978	3.0190	4.2815	4.3681	5.3205	5.3567	1.7947		1.7895	2.4621	4.7121	4.8667	6.3318	6.3851
H12	1.1035	2.2133	2.9468	3.1978	3.0190	4.2815	4.3681	5.3205	5.3567	1.7947	1.7895		2.4621	4.7121	4.8667	6.3318	6.3851
H13	2.6789	2.8483	2.1936	4.1049	1.1000	3.4540	2.1779	3.9354	3.4477	3.7728	2.4621	2.4621		4.3557	2.5018	5.0366	4.3540
H14	4.2557	2.7002	2.1753	2.4999	3.4419	1.1022	3.9267	2.1928	3.4547	4.8266	4.7121	4.7121	4.3557		5.0278	2.5305	4.3679
H15	5.1019	4.7948	3.4556	5.8901	2.1828	3.9257	1.1011	3.4495	2.1848	6.2051	4.8667	4.8667	2.5018	5.0278		4.3603	2.5170
H16	6.1022	4.7311	3.4624	4.9326	3.9366	2.1840	3.4501	1.1012	2.1874	6.9209	6.3318	6.3318	5.0366	2.5305	4.3603		2.5212
H17	6.4144	5.4967	3.9475	6.2091	3.4533	3.4479	2.1860	2.1879	1.1009	7.4464	6.3851	6.3851	4.3540	4.3679	2.5170	2.5212

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.432	C1	C2	O4	121.683
C2	C1	H10	109.346	C2	C1	H11	110.714
C2	C1	H12	110.714	C2	C3	C5	123.207
C2	C3	C6	117.787	C3	C2	O4	120.885
C3	C5	C7	120.240	C3	C5	H13	120.387
C3	C6	C8	120.768	C3	C6	H14	118.379
C5	C3	C6	119.005	C5	C7	C9	120.322
C5	C7	H15	119.739	C6	C8	C9	119.849
C6	C8	H16	120.104	C7	C5	H13	119.373
C7	C9	C8	119.816	C7	C9	H17	120.070
C8	C6	H14	120.853	C8	C9	H17	120.115
C9	C7	H15	119.940	C9	C8	H16	120.047
H10	C1	H11	108.833	H10	C1	H12	108.833
H11	C1	H12	108.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)