CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-64.816556
Energy at 298.15K	-64.824619
HF Energy	-64.078343
Nuclear repulsion energy	198.980357

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3095	13.08
2	A'	3193	3085	32.66
3	A'	3182	3074	36.63
4	A'	3168	3061	27.66
5	A'	3160	3053	16.41
6	A'	3143	3037	0.09
7	A'	3037	2935	10.96
8	A'	1613	1559	9.73
9	A'	1599	1545	4.79
10	A'	1566	1513	42.63
11	A'	1506	1455	10.47
12	A'	1499	1448	20.64
13	A'	1454	1405	26.10
14	A'	1440	1391	16.60
15	A'	1396	1349	2.14
16	A'	1349	1304	11.18
17	A'	1305	1261	147.29
18	A'	1212	1171	2.73
19	A'	1191	1150	0.09
20	A'	1105	1067	2.07
21	A'	1094	1057	2.68
22	A'	1028	993	4.38
23	A'	995	962	3.88
24	A'	970	938	16.42
25	A'	725	701	0.97
26	A'	614	593	0.35
27	A'	573	554	23.69
28	A'	454	439	0.94
29	A'	356	344	0.52
30	A'	212	205	4.87
31	A"	3140	3034	27.66
32	A"	1508	1457	14.63
33	A"	1070	1034	0.51
34	A"	924	893	1.74
35	A"	886	856	2.37
36	A"	883	854	0.40
37	A"	841	813	0.23
38	A"	743	718	116.08
39	A"	634	612	15.71
40	A"	576	557	7.99
41	A"	413	399	0.58
42	A"	396	383	0.00
43	A"	174	169	0.19
44	A"	158	153	0.00
45	A"	47	46	4.35

Unscaled Zero Point Vibrational Energy (zpe) 29864.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28858.3 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/CEP-31G

A	B	C
0.11537	0.03829	0.02891

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.767	2.210	0.000
C2	0.295	1.723	0.000
C3	0.000	0.220	0.000
O4	-0.668	2.581	0.000
C5	1.065	-0.759	0.000
C6	-1.379	-0.217	0.000
C7	0.747	-2.163	0.000
C8	-1.689	-1.619	0.000
C9	-0.627	-2.597	0.000
H10	1.768	3.318	0.000
H11	2.305	1.842	0.898
H12	2.305	1.842	-0.898
H13	2.118	-0.446	0.000
H14	-2.174	0.541	0.000
H15	1.559	-2.907	0.000
H16	-2.739	-1.948	0.000
H17	-0.866	-3.672	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5506	2.6610	2.4628	3.0510	3.9731	4.4904	5.1582	5.3706	1.1073	1.1101	1.1101	2.6796	4.2793	5.1211	6.1314	6.4443
C2	1.5506		1.5309	1.2898	2.5985	2.5617	3.9116	3.8863	4.4171	2.1711	2.2052	2.2052	2.8335	2.7366	4.7986	4.7621	5.5179
C3	2.6610	1.5309		2.4531	1.4470	1.4467	2.4974	2.4973	2.8865	3.5662	2.9581	2.9581	2.2206	2.1973	3.4938	3.4936	3.9873
O4	2.4628	1.2898	2.4531		3.7628	2.8862	4.9501	4.3223	5.1781	2.5449	3.1926	3.1926	4.1141	2.5349	5.9219	4.9796	6.2557
C5	3.0510	2.5985	1.4470	3.7628		2.5038	1.4394	2.8854	2.4988	4.1367	3.0182	3.0182	1.0985	3.4903	2.2035	3.9861	3.4947
C6	3.9731	2.5617	1.4467	2.8862	2.5038		2.8824	1.4365	2.4965	4.7321	4.3149	4.3149	3.5049	1.0981	3.9833	2.2017	3.4932
C7	4.4904	3.9116	2.4974	4.9501	1.4394	2.8824		2.4958	1.4414	5.5746	4.3901	4.3901	2.1971	3.9803	1.1009	3.4931	2.2086
C8	5.1582	3.8863	2.4973	4.3223	2.8854	1.4365	2.4958		1.4434	6.0267	5.3610	5.3610	3.9838	2.2143	3.4934	1.1006	2.2115
C9	5.3706	4.4171	2.8865	5.1781	2.4988	2.4965	1.4414	1.4434		6.3813	5.3957	5.3957	3.4879	3.4988	2.2078	2.2097	1.1007
H10	1.1073	2.1711	3.5662	2.5449	4.1367	4.7321	5.5746	6.0267	6.3813		1.8091	1.8091	3.7801	4.8211	6.2277	6.9310	7.4691
H11	1.1101	2.2052	2.9581	3.1926	3.0182	4.3149	4.3901	5.3610	5.3957	1.8091		1.7965	2.4653	4.7496	4.8901	6.3731	6.4237
H12	1.1101	2.2052	2.9581	3.1926	3.0182	4.3149	4.3901	5.3610	5.3957	1.8091	1.7965		2.4653	4.7496	4.8901	6.3731	6.4237
H13	2.6796	2.8335	2.2206	4.1141	1.0985	3.5049	2.1971	3.9838	3.4879	3.7801	2.4653	2.4653		4.4041	2.5233	5.0845	4.3942
H14	4.2793	2.7366	2.1973	2.5349	3.4903	1.0981	3.9803	2.2143	3.4988	4.8211	4.7496	4.7496	4.4041		5.0812	2.5525	4.4116
H15	5.1211	4.7986	3.4938	5.9219	2.2035	3.9833	1.1009	3.4934	2.2078	6.2277	4.8901	4.8901	2.5233	5.0812		4.4038	2.5422
H16	6.1314	4.7621	3.4936	4.9796	3.9861	2.2017	3.4931	1.1006	2.2097	6.9310	6.3731	6.3731	5.0845	2.5525	4.4038		2.5463
H17	6.4443	5.5179	3.9873	6.2557	3.4947	3.4932	2.2086	2.2115	1.1007	7.4691	6.4237	6.4237	4.3942	4.4116	2.5422	2.5463

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.432	C1	C2	O4	119.963
C2	C1	H10	108.386	C2	C1	H11	110.861
C2	C1	H12	110.861	C2	C3	C5	121.493
C2	C3	C6	118.678	C3	C2	O4	120.605
C3	C5	C7	119.819	C3	C5	H13	120.860
C3	C6	C8	120.033	C3	C6	H14	118.778
C5	C3	C6	119.829	C5	C7	C9	120.316
C5	C7	H15	119.726	C6	C8	C9	120.196
C6	C8	H16	119.817	C7	C5	H13	119.321
C7	C9	C8	119.808	C7	C9	H17	120.043
C8	C6	H14	121.189	C8	C9	H17	120.149
C9	C7	H15	119.958	C9	C8	H16	119.987
H10	C1	H11	109.346	H10	C1	H12	109.346
H11	C1	H12	108.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)