CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-384.435354
Energy at 298.15K	-384.443445
HF Energy	-384.435354
Nuclear repulsion energy	399.542970

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3106	10.92
2	A'	3134	3102	11.94
3	A'	3126	3094	14.23
4	A'	3117	3085	5.05
5	A'	3107	3075	0.10
6	A'	3103	3071	10.09
7	A'	2978	2948	2.16
8	A'	1714	1697	138.53
9	A'	1594	1578	19.33
10	A'	1577	1561	6.86
11	A'	1470	1455	1.12
12	A'	1432	1417	18.62
13	A'	1416	1401	7.68
14	A'	1359	1345	1.54
15	A'	1322	1309	64.20
16	A'	1287	1274	1.73
17	A'	1246	1233	166.54
18	A'	1163	1151	16.83
19	A'	1146	1135	0.93
20	A'	1075	1064	7.23
21	A'	1058	1047	1.04
22	A'	1021	1010	5.28
23	A'	985	974	0.84
24	A'	924	915	29.02
25	A'	719	712	0.70
26	A'	604	598	0.88
27	A'	573	567	21.73
28	A'	450	445	0.53
29	A'	354	350	0.96
30	A'	208	206	4.55
31	A"	3049	3017	5.12
32	A"	1425	1411	8.36
33	A"	1007	996	0.69
34	A"	966	957	0.67
35	A"	938	929	0.45
36	A"	908	899	1.48
37	A"	842	833	0.13
38	A"	758	750	24.45
39	A"	689	682	24.98
40	A"	584	578	6.11
41	A"	415	411	0.07
42	A"	397	393	0.00
43	A"	170	169	0.33
44	A"	147	146	0.02
45	A"	65	64	2.69

Unscaled Zero Point Vibrational Energy (zpe) 29380.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 29077.7 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 PBEPBE/6-31G(2df,p)

A	B	C
0.12195	0.04029	0.03046

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.618	2.246	0.000
C2	0.197	1.703	0.000
C3	0.000	0.214	0.000
O4	-0.766	2.462	0.000
C5	1.068	-0.702	0.000
C6	-1.321	-0.274	0.000
C7	0.818	-2.078	0.000
C8	-1.570	-1.646	0.000
C9	-0.499	-2.551	0.000
H10	1.578	3.343	0.000
H11	2.175	1.899	0.887
H12	2.175	1.899	-0.887
H13	2.100	-0.343	0.000
H14	-2.131	0.460	0.000
H15	1.654	-2.783	0.000
H16	-2.599	-2.015	0.000
H17	-0.693	-3.627	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5217	2.5978	2.3935	2.9995	3.8715	4.3979	5.0310	5.2441	1.0976	1.1031	1.1031	2.6343	4.1530	5.0297	5.9952	6.3121
C2	1.5217		1.5015	1.2257	2.5575	2.4919	3.8314	3.7858	4.3105	2.1442	2.1762	2.1762	2.7943	2.6388	4.7164	4.6515	5.4039
C3	2.5978	1.5015		2.3742	1.4068	1.4078	2.4338	2.4337	2.8101	3.5043	2.8901	2.8901	2.1728	2.1448	3.4232	3.4238	3.9036
O4	2.3935	1.2257	2.3742		3.6563	2.7912	4.8079	4.1850	5.0198	2.5037	3.1222	3.1222	4.0099	2.4231	5.7757	4.8371	6.0894
C5	2.9995	2.5575	1.4068	3.6563		2.4261	1.3983	2.8010	2.4236	4.0774	2.9624	2.9624	1.0930	3.4027	2.1620	3.8944	3.4140
C6	3.8715	2.4919	1.4078	2.7912	2.4261		2.7979	1.3941	2.4208	4.6350	4.2098	4.2098	3.4212	1.0929	3.8912	2.1598	3.4118
C7	4.3979	3.8314	2.4338	4.8079	1.3983	2.7979		2.4268	1.3998	5.4742	4.2942	4.2942	2.1569	3.8904	1.0933	3.4177	2.1640
C8	5.0310	3.7858	2.4337	4.1850	2.8010	1.3941	2.4268		1.4023	5.8987	5.2315	5.2315	3.8940	2.1786	3.4183	1.0933	2.1674
C9	5.2441	4.3105	2.8101	5.0198	2.4236	2.4208	1.3998	1.4023		6.2497	5.2666	5.2666	3.4103	3.4244	2.1653	2.1671	1.0935
H10	1.0976	2.1442	3.5043	2.5037	4.0774	4.6350	5.4742	5.8987	6.2497		1.7971	1.7971	3.7235	4.6976	6.1269	6.7935	7.3311
H11	1.1031	2.1762	2.8901	3.1222	2.9624	4.2098	4.2942	5.2315	5.2666	1.7971		1.7735	2.4122	4.6253	4.7934	6.2360	6.2885
H12	1.1031	2.1762	2.8901	3.1222	2.9624	4.2098	4.2942	5.2315	5.2666	1.7971	1.7735		2.4122	4.6253	4.7934	6.2360	6.2885
H13	2.6343	2.7943	2.1728	4.0099	1.0930	3.4212	2.1569	3.8940	3.4103	3.7235	2.4122	2.4122		4.3063	2.4802	4.9873	4.3108
H14	4.1530	2.6388	2.1448	2.4231	3.4027	1.0929	3.8904	2.1786	3.4244	4.6976	4.6253	4.6253	4.3063		4.9836	2.5182	4.3327
H15	5.0297	4.7164	3.4232	5.7757	2.1620	3.8912	1.0933	3.4183	2.1653	6.1269	4.7934	4.7934	2.4802	4.9836		4.3214	2.4935
H16	5.9952	4.6515	3.4238	4.8371	3.8944	2.1598	3.4177	1.0933	2.1671	6.7935	6.2360	6.2360	4.9873	2.5182	4.3214		2.4971
H17	6.3121	5.4039	3.9036	6.0894	3.4140	3.4118	2.1640	2.1674	1.0935	7.3311	6.2885	6.2885	4.3108	4.3327	2.4935	2.4971

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.474	C1	C2	O4	120.815
C2	C1	H10	108.816	C2	C1	H11	111.004
C2	C1	H12	111.004	C2	C3	C5	123.103
C2	C3	C6	117.824	C3	C2	O4	120.711
C3	C5	C7	120.367	C3	C5	H13	120.203
C3	C6	C8	120.588	C3	C6	H14	117.558
C5	C3	C6	119.074	C5	C7	C9	120.031
C5	C7	H15	119.887	C6	C8	C9	119.928
C6	C8	H16	120.038	C7	C5	H13	119.430
C7	C9	C8	120.013	C7	C9	H17	119.938
C8	C6	H14	121.854	C8	C9	H17	120.049
C9	C7	H15	120.082	C9	C8	H16	120.034
H10	C1	H11	109.494	H10	C1	H12	109.494
H11	C1	H12	107.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.532
2	C	0.302
3	C	0.202
4	O	-0.280
5	C	-0.214
6	C	-0.170
7	C	-0.100
8	C	-0.106
9	C	-0.115
10	H	0.151
11	H	0.153
12	H	0.153
13	H	0.102
14	H	0.128
15	H	0.107
16	H	0.109
17	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.749	-2.202	0.000	2.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.311	5.123	0.000
y	5.123	-52.506	0.000
z	0.000	0.000	-53.747

Traceless
	x	y	z
x	5.815	5.123	0.000
y	5.123	-1.977	0.000
z	0.000	0.000	-3.839

Polar
3z²-r²	-7.677
x²-y²	5.195
xy	5.123
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.453	0.884	0.000
y	0.884	18.082	0.000
z	0.000	0.000	6.232

<r²> (average value of r²) Å²

<r²>	347.358
(<r²>)^1/2	18.638

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)