CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-384.377973
Energy at 298.15K	-384.386480
HF Energy	-384.377973
Nuclear repulsion energy	400.873673

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3118	11.90
2	A'	3252	3111	13.35
3	A'	3242	3101	20.03
4	A'	3232	3092	5.35
5	A'	3222	3082	0.09
6	A'	3206	3066	9.59
7	A'	3070	2937	2.28
8	A'	1726	1651	114.59
9	A'	1685	1612	28.40
10	A'	1660	1587	22.27
11	A'	1561	1493	0.80
12	A'	1516	1450	18.97
13	A'	1510	1444	18.66
14	A'	1435	1373	55.66
15	A'	1411	1350	3.23
16	A'	1385	1325	6.22
17	A'	1338	1280	190.68
18	A'	1240	1186	13.22
19	A'	1226	1173	1.14
20	A'	1137	1088	8.32
21	A'	1130	1081	0.83
22	A'	1073	1026	5.52
23	A'	1045	999	0.53
24	A'	999	956	19.61
25	A'	766	733	0.31
26	A'	651	622	0.79
27	A'	605	579	24.89
28	A'	481	460	1.69
29	A'	375	359	1.06
30	A'	220	211	5.54
31	A"	3147	3011	7.19
32	A"	1523	1457	16.53
33	A"	1084	1037	1.50
34	A"	1056	1010	0.81
35	A"	1030	986	0.50
36	A"	981	939	3.87
37	A"	895	856	0.25
38	A"	807	772	41.06
39	A"	729	697	46.06
40	A"	620	593	11.14
41	A"	439	420	0.24
42	A"	425	406	0.03
43	A"	169	161	0.52
44	A"	158	151	0.04
45	A"	69	66	4.21

Unscaled Zero Point Vibrational Energy (zpe) 30892.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 29552.2 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/6-31G

A	B	C
0.12260	0.04064	0.03070

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.619	2.225	0.000
C2	0.213	1.685	0.000
C3	0.000	0.214	0.000
O4	-0.758	2.463	0.000
C5	1.062	-0.701	0.000
C6	-1.319	-0.266	0.000
C7	0.809	-2.072	0.000
C8	-1.571	-1.633	0.000
C9	-0.507	-2.540	0.000
H10	1.575	3.314	0.000
H11	2.173	1.888	0.884
H12	2.173	1.888	-0.884
H13	2.088	-0.348	0.000
H14	-2.124	0.461	0.000
H15	1.635	-2.775	0.000
H16	-2.594	-1.996	0.000
H17	-0.702	-3.607	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5059	2.5816	2.3884	2.9786	3.8514	4.3729	5.0065	5.2174	1.0904	1.0961	1.0961	2.6157	4.1379	4.9999	5.9636	6.2770
C2	1.5059		1.4860	1.2443	2.5324	2.4801	3.8038	3.7675	4.2853	2.1240	2.1591	2.1591	2.7655	2.6383	4.6808	4.6290	5.3704
C3	2.5816	1.4860		2.3731	1.4022	1.4034	2.4251	2.4253	2.8000	3.4776	2.8815	2.8815	2.1625	2.1384	3.4071	3.4077	3.8851
O4	2.3884	1.2443	2.3731		3.6502	2.7858	4.7981	4.1764	5.0090	2.4833	3.1141	3.1141	4.0002	2.4240	5.7586	4.8225	6.0704
C5	2.9786	2.5324	1.4022	3.6502		2.4207	1.3943	2.7938	2.4171	4.0483	2.9525	2.9525	1.0848	3.3917	2.1515	3.8786	3.3997
C6	3.8514	2.4801	1.4034	2.7858	2.4207		2.7912	1.3908	2.4148	4.6036	4.1963	4.1963	3.4080	1.0846	3.8760	2.1495	3.3980
C7	4.3729	3.8038	2.4251	4.7981	1.3943	2.7912		2.4204	1.3962	5.4409	4.2806	4.2806	2.1468	3.8754	1.0848	3.4034	2.1538
C8	5.0065	3.7675	2.4253	4.1764	2.7938	1.3908	2.4204		1.3982	5.8636	5.2151	5.2151	3.8787	2.1660	3.4039	1.0848	2.1568
C9	5.2174	4.2853	2.8000	5.0090	2.4171	2.4148	1.3962	1.3982		6.2134	5.2501	5.2501	3.3965	3.4088	2.1549	2.1565	1.0851
H10	1.0904	2.1240	3.4776	2.4833	4.0483	4.6036	5.4409	5.8636	6.2134		1.7813	1.7813	3.6985	4.6720	6.0897	6.7516	7.2866
H11	1.0961	2.1591	2.8815	3.1141	2.9525	4.1963	4.2806	5.2151	5.2501	1.7813		1.7677	2.4060	4.6129	4.7762	6.2117	6.2642
H12	1.0961	2.1591	2.8815	3.1141	2.9525	4.1963	4.2806	5.2151	5.2501	1.7813	1.7677		2.4060	4.6129	4.7762	6.2117	6.2642
H13	2.6157	2.7655	2.1625	4.0002	1.0848	3.4080	2.1468	3.8787	3.3965	3.6985	2.4060	2.4060		4.2893	2.4686	4.9634	4.2902
H14	4.1379	2.6383	2.1384	2.4240	3.3917	1.0846	3.8754	2.1660	3.4088	4.6720	4.6129	4.6129	4.2893		4.9602	2.5017	4.3095
H15	4.9999	4.6808	3.4071	5.7586	2.1515	3.8760	1.0848	3.4039	2.1549	6.0897	4.7762	4.7762	2.4686	4.9602		4.3001	2.4811
H16	5.9636	4.6290	3.4077	4.8225	3.8786	2.1495	3.4034	1.0848	2.1565	6.7516	6.2117	6.2117	4.9634	2.5017	4.3001		2.4846
H17	6.2770	5.3704	3.8851	6.0704	3.3997	3.3980	2.1538	2.1568	1.0851	7.2866	6.2642	6.2642	4.2902	4.3095	2.4811	2.4846

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.275	C1	C2	O4	120.251
C2	C1	H10	108.732	C2	C1	H11	111.172
C2	C1	H12	111.172	C2	C3	C5	122.496
C2	C3	C6	118.236	C3	C2	O4	120.473
C3	C5	C7	120.269	C3	C5	H13	120.270
C3	C6	C8	120.449	C3	C6	H14	117.955
C5	C3	C6	119.268	C5	C7	C9	120.039
C5	C7	H15	119.895	C6	C8	C9	119.947
C6	C8	H16	120.008	C7	C5	H13	119.460
C7	C9	C8	120.027	C7	C9	H17	119.930
C8	C6	H14	121.596	C8	C9	H17	120.042
C9	C7	H15	120.065	C9	C8	H16	120.045
H10	C1	H11	109.118	H10	C1	H12	109.118
H11	C1	H12	107.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.566
2	C	0.315
3	C	-0.008
4	O	-0.427
5	C	-0.158
6	C	-0.155
7	C	-0.174
8	C	-0.171
9	C	-0.149
10	H	0.206
11	H	0.193
12	H	0.193
13	H	0.171
14	H	0.209
15	H	0.172
16	H	0.175
17	H	0.174

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

	x	y	z	Total
	2.098	-2.659	0.000	3.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.910	6.245	0.000
y	6.245	-53.719	0.000
z	0.000	0.000	-54.834

Traceless
	x	y	z
x	7.366	6.245	0.000
y	6.245	-2.847	0.000
z	0.000	0.000	-4.520

Polar
3z²-r²	-9.039
x²-y²	6.809
xy	6.245
xz	0.000
yz	0.000

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

	x	y	z
x	13.443	0.434	0.000
y	0.434	16.575	0.000
z	0.000	0.000	4.910

<r²> (average value of r²) Å²

<r²>	345.224
(<r²>)^1/2	18.580

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HSEh1PBE/6-31G

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: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)