CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-383.157422
Energy at 298.15K	-383.165456
HF Energy	-382.356177
Nuclear repulsion energy	392.952174

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3102	16.46
2	A'	3203	3092	27.42
3	A'	3193	3083	22.56
4	A'	3178	3068	6.80
5	A'	3166	3056	0.09
6	A'	3159	3049	18.11
7	A'	3027	2922	6.73
8	A'	1611	1555	5.21
9	A'	1599	1544	8.02
10	A'	1572	1518	40.14
11	A'	1516	1464	27.89
12	A'	1508	1455	8.66
13	A'	1461	1411	22.29
14	A'	1447	1397	22.63
15	A'	1376	1328	1.60
16	A'	1356	1309	6.69
17	A'	1292	1248	158.05
18	A'	1225	1182	4.38
19	A'	1202	1160	0.23
20	A'	1110	1072	2.93
21	A'	1098	1060	2.76
22	A'	1034	998	5.90
23	A'	999	965	2.89
24	A'	965	932	20.99
25	A'	727	702	0.82
26	A'	627	605	0.45
27	A'	579	559	23.39
28	A'	461	445	0.79
29	A'	359	347	0.53
30	A'	218	210	5.04
31	A"	3121	3013	16.44
32	A"	1525	1472	15.91
33	A"	1074	1037	0.87
34	A"	906	874	1.40
35	A"	883	853	0.03
36	A"	857	827	2.21
37	A"	812	784	0.62
38	A"	727	701	81.71
39	A"	648	626	26.90
40	A"	578	558	18.12
41	A"	406	392	0.77
42	A"	391	378	0.01
43	A"	175	169	0.22
44	A"	150	145	0.01
45	A"	40	38	4.18

Unscaled Zero Point Vibrational Energy (zpe) 29887.9 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 28850.8 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/SDD

A	B	C
0.11769	0.03899	0.02945

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.735	2.206	0.000
C2	0.278	1.714	0.000
C3	0.000	0.219	0.000
O4	-0.688	2.549	0.000
C5	1.056	-0.746	0.000
C6	-1.360	-0.229	0.000
C7	0.754	-2.137	0.000
C8	-1.656	-1.617	0.000
C9	-0.600	-2.577	0.000
H10	1.737	3.307	0.000
H11	2.271	1.841	0.894
H12	2.271	1.841	-0.894
H13	2.102	-0.426	0.000
H14	-2.157	0.520	0.000
H15	1.568	-2.869	0.000
H16	-2.698	-1.952	0.000
H17	-0.830	-3.647	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5378	2.6380	2.4475	3.0288	3.9378	4.4521	5.1102	5.3223	1.1010	1.1046	1.1046	2.6577	4.2412	5.0775	6.0776	6.3900
C2	1.5378		1.5214	1.2768	2.5807	2.5413	3.8808	3.8521	4.3802	2.1596	2.1880	2.1880	2.8126	2.7118	4.7614	4.7219	5.4745
C3	2.6380	1.5214		2.4302	1.4305	1.4317	2.4734	2.4723	2.8592	3.5430	2.9302	2.9302	2.1986	2.1776	3.4628	3.4626	3.9536
O4	2.4475	1.2768	2.4302		3.7286	2.8581	4.9033	4.2774	5.1270	2.5405	3.1714	3.1714	4.0792	2.5051	5.8692	4.9295	6.1978
C5	3.0288	2.5807	1.4305	3.7286		2.4710	1.4234	2.8487	2.4690	4.1095	2.9941	2.9941	1.0933	3.4533	2.1837	3.9431	3.4602
C6	3.9378	2.5413	1.4317	2.8581	2.4710		2.8480	1.4196	2.4680	4.7000	4.2736	4.2736	3.4675	1.0931	3.9424	2.1816	3.4590
C7	4.4521	3.8808	2.4734	4.9033	1.4234	2.8480		2.4656	1.4240	5.5317	4.3497	4.3497	2.1776	3.9410	1.0943	3.4571	2.1884
C8	5.1102	3.8521	2.4723	4.2774	2.8487	1.4196	2.4656		1.4268	5.9796	5.3079	5.3079	3.9419	2.1948	3.4582	1.0944	2.1913
C9	5.3223	4.3802	2.8592	5.1270	2.4690	2.4680	1.4240	1.4268		6.3308	5.3436	5.3436	3.4533	3.4658	2.1874	2.1889	1.0944
H10	1.1010	2.1596	3.5430	2.5405	4.1095	4.7000	5.5317	5.9796	6.3308		1.7986	1.7986	3.7511	4.7881	6.1781	6.8789	7.4122
H11	1.1046	2.1880	2.9302	3.1714	2.9941	4.2736	4.3497	5.3079	5.3436	1.7986		1.7888	2.4428	4.7059	4.8449	6.3141	6.3659
H12	1.1046	2.1880	2.9302	3.1714	2.9941	4.2736	4.3497	5.3079	5.3436	1.7986	1.7888		2.4428	4.7059	4.8449	6.3141	6.3659
H13	2.6577	2.8126	2.1986	4.0792	1.0933	3.4675	2.1776	3.9419	3.4533	3.7511	2.4428	2.4428		4.3624	2.5002	5.0363	4.3550
H14	4.2412	2.7118	2.1776	2.5051	3.4533	1.0931	3.9410	2.1948	3.4658	4.7881	4.7059	4.7059	4.3624		5.0353	2.5302	4.3728
H15	5.0775	4.7614	3.4628	5.8692	2.1837	3.9424	1.0943	3.4582	2.1874	6.1781	4.8449	4.8449	2.5002	5.0353		4.3631	2.5207
H16	6.0776	4.7219	3.4626	4.9295	3.9431	2.1816	3.4571	1.0944	2.1889	6.8789	6.3141	6.3141	5.0363	2.5302	4.3631		2.5223
H17	6.3900	5.4745	3.9536	6.1978	3.4602	3.4590	2.1884	2.1913	1.0944	7.4122	6.3659	6.3659	4.3550	4.3728	2.5207	2.5223

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.153	C1	C2	O4	120.533
C2	C1	H10	108.720	C2	C1	H11	110.721
C2	C1	H12	110.721	C2	C3	C5	121.883
C2	C3	C6	118.728	C3	C2	O4	120.315
C3	C5	C7	120.151	C3	C5	H13	120.602
C3	C6	C8	120.241	C3	C6	H14	118.577
C5	C3	C6	119.389	C5	C7	C9	120.246
C5	C7	H15	119.729	C6	C8	C9	120.237
C6	C8	H16	119.842	C7	C5	H13	119.247
C7	C9	C8	119.736	C7	C9	H17	120.114
C8	C6	H14	121.182	C8	C9	H17	120.150
C9	C7	H15	120.026	C9	C8	H16	119.920
H10	C1	H11	109.266	H10	C1	H12	109.266
H11	C1	H12	108.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)