CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-381.162499
Energy at 298.15K	-381.170908
HF Energy	-380.333229
Nuclear repulsion energy	397.802420

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3076	9.72
2	A'	3215	3069	9.57
3	A'	3207	3061	11.46
4	A'	3196	3051	3.68
5	A'	3190	3045	10.48
6	A'	3187	3042	1.32
7	A'	3090	2949	1.22
8	A'	1642	1567	19.57
9	A'	1606	1533	4.48
10	A'	1587	1515	2.99
11	A'	1559	1488	23.26
12	A'	1535	1465	1.86
13	A'	1495	1427	14.70
14	A'	1461	1395	27.34
15	A'	1386	1323	6.78
16	A'	1331	1270	0.60
17	A'	1271	1214	151.23
18	A'	1248	1191	13.72
19	A'	1238	1182	8.40
20	A'	1125	1074	3.67
21	A'	1112	1061	1.69
22	A'	1054	1006	7.25
23	A'	1020	973	0.82
24	A'	960	916	30.36
25	A'	742	708	0.32
26	A'	656	626	0.50
27	A'	586	560	20.47
28	A'	470	449	0.15
29	A'	370	353	1.09
30	A'	224	213	4.71
31	A"	3161	3017	6.36
32	A"	1582	1510	11.09
33	A"	1106	1056	1.96
34	A"	949	906	1.08
35	A"	933	890	0.28
36	A"	901	860	1.68
37	A"	850	811	0.57
38	A"	757	722	57.01
39	A"	689	658	27.73
40	A"	614	586	11.41
41	A"	426	407	1.04
42	A"	417	398	0.00
43	A"	202	193	0.55
44	A"	156	149	0.05
45	A"	75	72	2.42

Unscaled Zero Point Vibrational Energy (zpe) 30399.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 29015.9 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 MP2/3-21G

A	B	C
0.12009	0.04010	0.03023

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	2.319	0.000
C2	0.117	1.715	0.000
C3	0.000	0.211	0.000
O4	-0.911	2.437	0.000
C5	1.112	-0.654	0.000
C6	-1.302	-0.331	0.000
C7	0.919	-2.047	0.000
C8	-1.494	-1.718	0.000
C9	-0.381	-2.582	0.000
H10	1.421	3.407	0.000
H11	2.079	2.003	0.890
H12	2.079	2.003	-0.890
H13	2.123	-0.254	0.000
H14	-2.140	0.360	0.000
H15	1.779	-2.712	0.000
H16	-2.501	-2.128	0.000
H17	-0.526	-3.659	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5309	2.6015	2.4375	3.0015	3.8738	4.4079	5.0408	5.2584	1.0926	1.0956	1.0956	2.6421	4.1550	5.0374	5.9982	6.3200
C2	1.5309		1.5083	1.2566	2.5687	2.4894	3.8460	3.7921	4.3252	2.1364	2.1735	2.1735	2.8100	2.6329	4.7279	4.6500	5.4119
C3	2.6015	1.5083		2.4051	1.4086	1.4099	2.4377	2.4399	2.8185	3.4980	2.8860	2.8860	2.1730	2.1457	3.4215	3.4242	3.9054
O4	2.4375	1.2566	2.4051		3.6937	2.7948	4.8428	4.1956	5.0464	2.5258	3.1497	3.1497	4.0550	2.4131	5.8089	4.8340	6.1078
C5	3.0015	2.5687	1.4086	3.6937		2.4354	1.4064	2.8153	2.4387	4.0726	2.9645	2.9645	1.0868	3.4070	2.1633	3.9022	3.4228
C6	3.8738	2.4894	1.4099	2.7948	2.4354		2.8070	1.4007	2.4321	4.6243	4.2038	4.2038	3.4254	1.0867	3.8940	2.1608	3.4175
C7	4.4079	3.8460	2.4377	4.8428	1.4064	2.8070		2.4359	1.4063	5.4770	4.3061	4.3061	2.1593	3.8933	1.0870	3.4211	2.1653
C8	5.0408	3.7921	2.4399	4.1956	2.8153	1.4007	2.4359		1.4088	5.8963	5.2356	5.2356	3.9021	2.1766	3.4212	1.0869	2.1690
C9	5.2584	4.3252	2.8185	5.0464	2.4387	2.4321	1.4063	1.4088		6.2542	5.2793	5.2793	3.4189	3.4281	2.1647	2.1675	1.0869
H10	1.0926	2.1364	3.4980	2.5258	4.0726	4.6243	5.4770	5.8963	6.2542		1.7876	1.7876	3.7277	4.6869	6.1292	6.7839	7.3295
H11	1.0956	2.1735	2.8860	3.1497	2.9645	4.2038	4.3061	5.2356	5.2793	1.7876		1.7798	2.4269	4.6150	4.8076	6.2322	6.2963
H12	1.0956	2.1735	2.8860	3.1497	2.9645	4.2038	4.3061	5.2356	5.2793	1.7876	1.7798		2.4269	4.6150	4.8076	6.2322	6.2963
H13	2.6421	2.8100	2.1730	4.0550	1.0868	3.4254	2.1593	3.9021	3.4189	3.7277	2.4269	2.4269		4.3073	2.4814	4.9890	4.3140
H14	4.1550	2.6329	2.1457	2.4131	3.4070	1.0867	3.8933	2.1766	3.4281	4.6869	4.6150	4.6150	4.3073		4.9803	2.5147	4.3315
H15	5.0374	4.7279	3.4215	5.8089	2.1633	3.8940	1.0870	3.4212	2.1647	6.1292	4.8076	4.8076	2.4814	4.9803		4.3198	2.4927
H16	5.9982	4.6500	3.4242	4.8340	3.9022	2.1608	3.4211	1.0869	2.1675	6.7839	6.2322	6.2322	4.9890	2.5147	4.3198		2.4984
H17	6.3200	5.4119	3.9054	6.1078	3.4228	3.4175	2.1653	2.1690	1.0869	7.3295	6.2963	6.2963	4.3140	4.3315	2.4927	2.4984

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.736	C1	C2	O4	121.650
C2	C1	H10	107.873	C2	C1	H11	110.602
C2	C1	H12	110.602	C2	C3	C5	123.394
C2	C3	C6	117.048	C3	C2	O4	120.614
C3	C5	C7	119.984	C3	C5	H13	120.557
C3	C6	C8	120.479	C3	C6	H14	117.930
C5	C3	C6	119.557	C5	C7	C9	120.232
C5	C7	H15	119.819	C6	C8	C9	119.916
C6	C8	H16	120.072	C7	C5	H13	119.459
C7	C9	C8	119.831	C7	C9	H17	120.017
C8	C6	H14	121.591	C8	C9	H17	120.151
C9	C7	H15	119.949	C9	C8	H16	120.013
H10	C1	H11	109.558	H10	C1	H12	109.558
H11	C1	H12	108.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)