CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-384.604915
Energy at 298.15K	-384.613289
HF Energy	-384.604915
Nuclear repulsion energy	403.208405

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3094	7.58
2	A'	3214	3089	9.86
3	A'	3204	3080	13.81
4	A'	3196	3072	4.50
5	A'	3186	3062	0.22
6	A'	3172	3049	9.50
7	A'	3054	2935	2.05
8	A'	1790	1720	184.34
9	A'	1665	1600	20.82
10	A'	1647	1583	8.05
11	A'	1533	1473	0.88
12	A'	1490	1432	19.56
13	A'	1461	1404	10.13
14	A'	1382	1329	78.90
15	A'	1375	1322	4.50
16	A'	1343	1291	1.88
17	A'	1294	1244	160.55
18	A'	1201	1154	14.04
19	A'	1182	1136	0.56
20	A'	1112	1069	7.33
21	A'	1101	1058	1.49
22	A'	1056	1015	6.45
23	A'	1025	985	0.83
24	A'	963	926	25.81
25	A'	749	720	0.97
26	A'	630	605	0.92
27	A'	599	576	25.93
28	A'	467	449	0.78
29	A'	367	352	0.87
30	A'	216	208	5.04
31	A"	3120	2999	5.27
32	A"	1472	1414	10.84
33	A"	1048	1007	0.50
34	A"	1027	987	0.38
35	A"	1009	970	0.19
36	A"	959	922	2.58
37	A"	874	840	0.15
38	A"	785	754	33.23
39	A"	715	687	38.47
40	A"	604	580	11.01
41	A"	431	414	0.32
42	A"	416	399	0.01
43	A"	159	152	0.15
44	A"	154	148	0.00
45	A"	60	57	3.54

Unscaled Zero Point Vibrational Energy (zpe) 30362.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 29181.5 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/cc-pVTZ

A	B	C
0.12440	0.04097	0.03100

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.670	2.177	0.000
C2	0.247	1.683	0.000
C3	0.000	0.211	0.000
O4	-0.679	2.464	0.000
C5	1.033	-0.723	0.000
C6	-1.321	-0.235	0.000
C7	0.750	-2.081	0.000
C8	-1.603	-1.588	0.000
C9	-0.567	-2.514	0.000
H10	1.664	3.264	0.000
H11	2.207	1.815	0.880
H12	2.207	1.815	-0.880
H13	2.065	-0.396	0.000
H14	-2.109	0.507	0.000
H15	1.559	-2.801	0.000
H16	-2.632	-1.927	0.000
H17	-0.787	-3.574	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5066	2.5795	2.3661	2.9695	3.8423	4.3558	4.9891	5.1969	1.0869	1.0923	1.0923	2.6027	4.1321	4.9791	5.9455	6.2544
C2	1.5066		1.4926	1.2107	2.5316	2.4772	3.7973	3.7582	4.2751	2.1231	2.1524	2.1524	2.7616	2.6335	4.6721	4.6172	5.3583
C3	2.5795	1.4926		2.3527	1.3929	1.3941	2.4115	2.4099	2.7833	3.4768	2.8661	2.8661	2.1520	2.1299	3.3916	3.3909	3.8665
O4	2.3661	1.2107	2.3527		3.6177	2.7742	4.7639	4.1562	4.9790	2.4754	3.0856	3.0856	3.9626	2.4245	5.7205	4.8056	6.0393
C5	2.9695	2.5316	1.3929	3.6177		2.4039	1.3864	2.7744	2.4011	4.0369	2.9313	2.9313	1.0826	3.3744	2.1431	3.8575	3.3826
C6	3.8423	2.4772	1.3941	2.7742	2.4039		2.7743	1.3823	2.4003	4.5991	4.1736	4.1736	3.3894	1.0824	3.8572	2.1404	3.3817
C7	4.3558	3.7973	2.4115	4.7639	1.3864	2.7743		2.4047	1.3867	5.4221	4.2506	4.2506	2.1370	3.8564	1.0829	3.3859	2.1438
C8	4.9891	3.7582	2.4099	4.1562	2.7744	1.3823	2.4047		1.3896	5.8496	5.1835	5.1835	3.8570	2.1550	3.3870	1.0830	2.1473
C9	5.1969	4.2751	2.7833	4.9790	2.4011	2.4003	1.3867	1.3896		6.1935	5.2155	5.2155	3.3782	3.3915	2.1453	2.1470	1.0832
H10	1.0869	2.1231	3.4768	2.4754	4.0369	4.5991	5.4221	5.8496	6.1935		1.7801	1.7801	3.6813	4.6734	6.0656	6.7379	7.2644
H11	1.0923	2.1524	2.8661	3.0856	2.9313	4.1736	4.2506	5.1835	5.2155	1.7801		1.7591	2.3829	4.5950	4.7429	6.1794	6.2273
H12	1.0923	2.1524	2.8661	3.0856	2.9313	4.1736	4.2506	5.1835	5.2155	1.7801	1.7591		2.3829	4.5950	4.7429	6.1794	6.2273
H13	2.6027	2.7616	2.1520	3.9626	1.0826	3.3894	2.1370	3.8570	3.3782	3.6813	2.3829	2.3829		4.2705	2.4578	4.9400	4.2708
H14	4.1321	2.6335	2.1299	2.4245	3.3744	1.0824	3.8564	2.1550	3.3915	4.6734	4.5950	4.5950	4.2705		4.9393	2.4889	4.2898
H15	4.9791	4.6721	3.3916	5.7205	2.1431	3.8572	1.0829	3.3870	2.1453	6.0656	4.7429	4.7429	2.4578	4.9393		4.2813	2.4707
H16	5.9455	4.6172	3.3909	4.8056	3.8575	2.1404	3.3859	1.0830	2.1470	6.7379	6.1794	6.1794	4.9400	2.4889	4.2813		2.4733
H17	6.2544	5.3583	3.8665	6.0393	3.3826	3.3817	2.1438	2.1473	1.0832	7.2644	6.2273	6.2273	4.2708	4.2898	2.4707	2.4733

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.652	C1	C2	O4	120.710
C2	C1	H10	108.815	C2	C1	H11	110.822
C2	C1	H12	110.822	C2	C3	C5	122.619
C2	C3	C6	118.180	C3	C2	O4	120.639
C3	C5	C7	120.378	C3	C5	H13	120.242
C3	C6	C8	120.454	C3	C6	H14	118.093
C5	C3	C6	119.202	C5	C7	C9	119.960
C5	C7	H15	119.928	C6	C8	C9	119.980
C6	C8	H16	120.011	C7	C5	H13	119.380
C7	C9	C8	120.027	C7	C9	H17	119.948
C8	C6	H14	121.454	C8	C9	H17	120.025
C9	C7	H15	120.112	C9	C8	H16	120.010
H10	C1	H11	109.547	H10	C1	H12	109.547
H11	C1	H12	107.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.306
2	C	0.241
3	C	-0.017
4	O	-0.282
5	C	-0.118
6	C	-0.100
7	C	-0.122
8	C	-0.116
9	C	-0.104
10	H	0.116
11	H	0.105
12	H	0.105
13	H	0.109
14	H	0.130
15	H	0.117
16	H	0.121
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
	1.852	-2.410	0.000	3.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.214	5.457	0.000
y	5.457	-53.836	0.000
z	0.000	0.000	-55.027

Traceless
	x	y	z
x	7.217	5.457	0.000
y	5.457	-2.716	0.000
z	0.000	0.000	-4.502

Polar
3z²-r²	-9.003
x²-y²	6.622
xy	5.457
xz	0.000
yz	0.000

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

	x	y	z
x	14.879	0.872	0.000
y	0.872	18.034	0.000
z	0.000	0.000	7.321

<r²> (average value of r²) Å²

<r²>	342.371
(<r²>)^1/2	18.503

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HSEh1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)