CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-384.554048
Energy at 298.15K	-384.562404
HF Energy	-384.554048
Nuclear repulsion energy	402.458194

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3097	7.79
2	A'	3219	3089	16.96
3	A'	3209	3080	25.28
4	A'	3200	3071	6.42
5	A'	3190	3061	0.17
6	A'	3178	3050	13.30
7	A'	3059	2935	2.69
8	A'	1801	1728	184.80
9	A'	1673	1605	21.32
10	A'	1653	1586	8.24
11	A'	1538	1476	1.11
12	A'	1494	1434	20.87
13	A'	1482	1422	12.02
14	A'	1397	1340	80.03
15	A'	1382	1326	3.71
16	A'	1347	1293	1.92
17	A'	1299	1246	172.45
18	A'	1207	1159	12.79
19	A'	1188	1140	0.53
20	A'	1116	1071	8.21
21	A'	1105	1060	1.12
22	A'	1057	1015	6.12
23	A'	1024	982	0.78
24	A'	969	929	25.24
25	A'	750	720	0.91
26	A'	631	606	1.02
27	A'	600	576	26.58
28	A'	468	449	0.69
29	A'	368	353	0.78
30	A'	218	209	4.96
31	A"	3126	2999	9.39
32	A"	1491	1431	13.29
33	A"	1055	1012	1.17
34	A"	1012	971	0.47
35	A"	988	948	0.41
36	A"	944	906	2.54
37	A"	865	830	0.24
38	A"	779	747	36.82
39	A"	710	681	47.13
40	A"	606	582	12.40
41	A"	429	412	0.45
42	A"	415	398	0.01
43	A"	173	166	0.28
44	A"	153	147	0.02
45	A"	64	61	3.31

Unscaled Zero Point Vibrational Energy (zpe) 30428.7 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 29199.4 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 HSEh1PBE/6-311G*

A	B	C
0.12390	0.04083	0.03089

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.642	2.205	0.000
C2	0.224	1.690	0.000
C3	0.000	0.212	0.000
O4	-0.715	2.455	0.000
C5	1.047	-0.712	0.000
C6	-1.318	-0.251	0.000
C7	0.779	-2.076	0.000
C8	-1.585	-1.611	0.000
C9	-0.536	-2.526	0.000
H10	1.620	3.294	0.000
H11	2.189	1.856	0.881
H12	2.189	1.856	-0.881
H13	2.078	-0.374	0.000
H14	-2.117	0.482	0.000
H15	1.598	-2.788	0.000
H16	-2.613	-1.962	0.000
H17	-0.744	-3.591	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5094	2.5830	2.3701	2.9779	3.8469	4.3671	4.9979	5.2083	1.0888	1.0942	1.0942	2.6158	4.1348	4.9935	5.9554	6.2685
C2	1.5094		1.4948	1.2112	2.5390	2.4788	3.8060	3.7635	4.2831	2.1267	2.1604	2.1604	2.7741	2.6332	4.6837	4.6234	5.3687
C3	2.5830	1.4948		2.3548	1.3962	1.3970	2.4164	2.4154	2.7892	3.4820	2.8765	2.8765	2.1587	2.1338	3.3988	3.3983	3.8750
O4	2.3701	1.2112	2.3548		3.6245	2.7733	4.7710	4.1583	4.9843	2.4804	3.0931	3.0931	3.9753	2.4204	5.7308	4.8076	6.0468
C5	2.9779	2.5390	1.3962	3.6245		2.4091	1.3892	2.7810	2.4066	4.0471	2.9463	2.9463	1.0853	3.3813	2.1476	3.8665	3.3902
C6	3.8469	2.4788	1.3970	2.7733	2.4091		2.7795	1.3852	2.4049	4.6044	4.1856	4.1856	3.3980	1.0846	3.8649	2.1449	3.3888
C7	4.3671	3.8060	2.4164	4.7710	1.3892	2.7795		2.4098	1.3898	5.4349	4.2691	4.2691	2.1406	3.8638	1.0854	3.3936	2.1486
C8	4.9979	3.7635	2.4154	4.1583	2.7810	1.3852	2.4098		1.3924	5.8590	5.2004	5.2004	3.8663	2.1595	3.3943	1.0855	2.1520
C9	5.2083	4.2831	2.7892	4.9843	2.4066	2.4049	1.3898	1.3924		6.2059	5.2349	5.2349	3.3853	3.3982	2.1500	2.1519	1.0857
H10	1.0888	2.1267	3.4820	2.4804	4.0471	4.6044	5.4349	5.8590	6.2059		1.7795	1.7795	3.6963	4.6760	6.0818	6.7479	7.2795
H11	1.0942	2.1604	2.8765	3.0931	2.9463	4.1856	4.2691	5.2004	5.2349	1.7795		1.7621	2.4007	4.6047	4.7640	6.1976	6.2495
H12	1.0942	2.1604	2.8765	3.0931	2.9463	4.1856	4.2691	5.2004	5.2349	1.7795	1.7621		2.4007	4.6047	4.7640	6.1976	6.2495
H13	2.6158	2.7741	2.1587	3.9753	1.0853	3.3980	2.1406	3.8663	3.3853	3.6963	2.4007	2.4007		4.2809	2.4611	4.9517	4.2793
H14	4.1348	2.6332	2.1338	2.4204	3.3813	1.0846	3.8638	2.1595	3.3982	4.6760	4.6047	4.6047	4.2809		4.9492	2.4940	4.2988
H15	4.9935	4.6837	3.3988	5.7308	2.1476	3.8649	1.0854	3.3943	2.1500	6.0818	4.7640	4.7640	2.4611	4.9492		4.2910	2.4759
H16	5.9554	4.6234	3.3983	4.8076	3.8665	2.1449	3.3936	1.0855	2.1519	6.7479	6.1976	6.1976	4.9517	2.4940	4.2910		2.4794
H17	6.2685	5.3687	3.8750	6.0468	3.3902	3.3888	2.1486	2.1520	1.0857	7.2795	6.2495	6.2495	4.2793	4.2988	2.4759	2.4794

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.587	C1	C2	O4	120.797
C2	C1	H10	108.802	C2	C1	H11	111.150
C2	C1	H12	111.150	C2	C3	C5	122.834
C2	C3	C6	117.968	C3	C2	O4	120.615
C3	C5	C7	120.341	C3	C5	H13	120.390
C3	C6	C8	120.491	C3	C6	H14	118.054
C5	C3	C6	119.198	C5	C7	C9	119.993
C5	C7	H15	119.912	C6	C8	C9	119.952
C6	C8	H16	120.000	C7	C5	H13	119.270
C7	C9	C8	120.026	C7	C9	H17	119.938
C8	C6	H14	121.455	C8	C9	H17	120.036
C9	C7	H15	120.096	C9	C8	H16	120.048
H10	C1	H11	109.216	H10	C1	H12	109.216
H11	C1	H12	107.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.792
2	C	0.332
3	C	-0.119
4	O	-0.303
5	C	-0.202
6	C	-0.165
7	C	-0.203
8	C	-0.204
9	C	-0.186
10	H	0.258
11	H	0.252
12	H	0.252
13	H	0.216
14	H	0.232
15	H	0.209
16	H	0.212
17	H	0.211

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

	x	y	z	Total
	1.849	-2.404	0.000	3.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.073	5.397	0.000
y	5.397	-53.236	0.000
z	0.000	0.000	-55.494

Traceless
	x	y	z
x	7.293	5.397	0.000
y	5.397	-1.953	0.000
z	0.000	0.000	-5.340

Polar
3z²-r²	-10.679
x²-y²	6.164
xy	5.397
xz	0.000
yz	0.000

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

	x	y	z
x	14.198	0.717	0.000
y	0.717	17.228	0.000
z	0.000	0.000	6.265

<r²> (average value of r²) Å²

<r²>	343.492
(<r²>)^1/2	18.534

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HSEh1PBE/6-311G*

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: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)