CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-384.598609
Energy at 298.15K	-384.606889
HF Energy	-384.598609
Nuclear repulsion energy	402.856494

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3095	7.52
2	A'	3219	3090	8.22
3	A'	3210	3082	12.03
4	A'	3202	3074	4.02
5	A'	3192	3064	0.21
6	A'	3178	3052	9.36
7	A'	3059	2937	1.90
8	A'	1789	1717	198.76
9	A'	1664	1597	21.73
10	A'	1645	1580	8.52
11	A'	1533	1471	0.87
12	A'	1490	1431	19.43
13	A'	1466	1407	11.00
14	A'	1387	1332	74.06
15	A'	1375	1320	4.28
16	A'	1344	1290	2.19
17	A'	1292	1241	174.81
18	A'	1205	1157	14.94
19	A'	1188	1141	0.70
20	A'	1114	1070	7.91
21	A'	1102	1058	2.03
22	A'	1057	1014	7.34
23	A'	1025	984	0.93
24	A'	964	926	25.12
25	A'	750	720	0.92
26	A'	633	608	0.97
27	A'	603	579	25.21
28	A'	469	450	0.81
29	A'	368	353	0.68
30	A'	217	208	5.12
31	A"	3128	3003	5.19
32	A"	1474	1415	14.29
33	A"	1043	1001	0.65
34	A"	1003	963	0.44
35	A"	987	947	0.23
36	A"	942	904	2.04
37	A"	868	834	0.18
38	A"	765	735	57.90
39	A"	680	653	24.77
40	A"	595	572	9.27
41	A"	421	405	0.25
42	A"	409	392	0.00
43	A"	153	147	0.02
44	A"	145	140	0.11
45	A"	53	51	3.84

Unscaled Zero Point Vibrational Energy (zpe) 30313.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 29104.0 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/TZVP

A	B	C
0.12418	0.04090	0.03094

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.679	2.172	0.000
C2	0.253	1.684	0.000
C3	0.000	0.211	0.000
O4	-0.671	2.469	0.000
C5	1.031	-0.727	0.000
C6	-1.323	-0.231	0.000
C7	0.744	-2.084	0.000
C8	-1.610	-1.585	0.000
C9	-0.575	-2.514	0.000
H10	1.678	3.260	0.000
H11	2.215	1.809	0.881
H12	2.215	1.809	-0.881
H13	2.065	-0.403	0.000
H14	-2.112	0.512	0.000
H15	1.551	-2.808	0.000
H16	-2.640	-1.920	0.000
H17	-0.799	-3.575	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5076	2.5816	2.3682	2.9710	3.8459	4.3583	4.9931	5.2006	1.0880	1.0931	1.0931	2.6045	4.1386	4.9818	5.9505	6.2590
C2	1.5076		1.4943	1.2117	2.5338	2.4803	3.8005	3.7621	4.2792	2.1250	2.1543	2.1543	2.7646	2.6392	4.6759	4.6220	5.3634
C3	2.5816	1.4943		2.3551	1.3943	1.3953	2.4133	2.4117	2.7856	3.4802	2.8695	2.8695	2.1548	2.1332	3.3944	3.3936	3.8699
O4	2.3682	1.2117	2.3551		3.6209	2.7779	4.7680	4.1610	4.9839	2.4782	3.0880	3.0880	3.9667	2.4305	5.7254	4.8111	6.0454
C5	2.9710	2.5338	1.3943	3.6209		2.4060	1.3873	2.7765	2.4030	4.0396	2.9344	2.9344	1.0837	3.3785	2.1447	3.8606	3.3854
C6	3.8459	2.4803	1.3953	2.7779	2.4060		2.7763	1.3834	2.4022	4.6041	4.1781	4.1781	3.3929	1.0837	3.8603	2.1421	3.3847
C7	4.3583	3.8005	2.4133	4.7680	1.3873	2.7763		2.4061	1.3877	5.4258	4.2544	4.2544	2.1382	3.8597	1.0840	3.3885	2.1457
C8	4.9931	3.7621	2.4117	4.1610	2.7765	1.3834	2.4061		1.3904	5.8551	5.1884	5.1884	3.8601	2.1560	3.3894	1.0841	2.1490
C9	5.2006	4.2792	2.7856	4.9839	2.4030	2.4022	1.3877	1.3904		6.1986	5.2204	5.2204	3.3807	3.3938	2.1471	2.1486	1.0843
H10	1.0880	2.1250	3.4802	2.4782	4.0396	4.6041	5.4258	5.8551	6.1986		1.7805	1.7805	3.6841	4.6814	6.0695	6.7445	7.2705
H11	1.0931	2.1543	2.8695	3.0880	2.9344	4.1781	4.2544	5.1884	5.2204	1.7805		1.7622	2.3862	4.6020	4.7469	6.1853	6.2331
H12	1.0931	2.1543	2.8695	3.0880	2.9344	4.1781	4.2544	5.1884	5.2204	1.7805	1.7622		2.3862	4.6020	4.7469	6.1853	6.2331
H13	2.6045	2.7646	2.1548	3.9667	1.0837	3.3929	2.1382	3.8601	3.3807	3.6841	2.3862	2.3862		4.2763	2.4588	4.9443	4.2739
H14	4.1386	2.6392	2.1332	2.4305	3.3785	1.0837	3.8597	2.1560	3.3938	4.6814	4.6020	4.6020	4.2763		4.9437	2.4891	4.2926
H15	4.9818	4.6759	3.3944	5.7254	2.1447	3.8603	1.0840	3.3894	2.1471	6.0695	4.7469	4.7469	2.4588	4.9437		4.2848	2.4728
H16	5.9505	4.6220	3.3936	4.8111	3.8606	2.1421	3.3885	1.0841	2.1486	6.7445	6.1853	6.1853	4.9443	2.4891	4.2848		2.4754
H17	6.2590	5.3634	3.8699	6.0454	3.3854	3.3847	2.1457	2.1490	1.0843	7.2705	6.2331	6.2331	4.2739	4.2926	2.4728	2.4754

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.632	C1	C2	O4	120.739
C2	C1	H10	108.832	C2	C1	H11	110.852
C2	C1	H12	110.852	C2	C3	C5	122.571
C2	C3	C6	118.229	C3	C2	O4	120.628
C3	C5	C7	120.365	C3	C5	H13	120.304
C3	C6	C8	120.440	C3	C6	H14	118.210
C5	C3	C6	119.200	C5	C7	C9	119.980
C5	C7	H15	119.915	C6	C8	C9	120.001
C6	C8	H16	119.986	C7	C5	H13	119.332
C7	C9	C8	120.014	C7	C9	H17	119.951
C8	C6	H14	121.350	C8	C9	H17	120.035
C9	C7	H15	120.104	C9	C8	H16	120.014
H10	C1	H11	109.432	H10	C1	H12	109.432
H11	C1	H12	107.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.436
2	C	0.122
3	C	-0.010
4	O	-0.271
5	C	-0.089
6	C	-0.129
7	C	-0.112
8	C	-0.092
9	C	-0.103
10	H	0.167
11	H	0.147
12	H	0.147
13	H	0.145
14	H	0.150
15	H	0.120
16	H	0.124
17	H	0.122

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

	x	y	z	Total
	1.919	-2.515	0.000	3.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.221	5.701	0.000
y	5.701	-54.312	0.000
z	0.000	0.000	-55.493

Traceless
	x	y	z
x	7.681	5.701	0.000
y	5.701	-2.955	0.000
z	0.000	0.000	-4.726

Polar
3z²-r²	-9.452
x²-y²	7.091
xy	5.701
xz	0.000
yz	0.000

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

	x	y	z
x	14.792	0.683	0.000
y	0.683	17.841	0.000
z	0.000	0.000	7.721

<r²> (average value of r²) Å²

<r²>	343.120
(<r²>)^1/2	18.524

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HSEh1PBE/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)