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	-384.487821
Energy at 298.15K	-384.496162
HF Energy	-384.487821
Nuclear repulsion energy	401.918495

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'	3242	3094	7.40
2	A'	3235	3087	11.81
3	A'	3226	3078	18.09
4	A'	3217	3070	4.25
5	A'	3208	3061	0.17
6	A'	3200	3054	8.55
7	A'	3070	2929	1.96
8	A'	1816	1733	167.78
9	A'	1680	1603	20.29
10	A'	1661	1585	7.77
11	A'	1541	1470	1.93
12	A'	1497	1429	20.53
13	A'	1475	1408	7.98
14	A'	1396	1332	19.37
15	A'	1393	1329	68.25
16	A'	1343	1281	2.03
17	A'	1305	1245	163.85
18	A'	1206	1151	13.54
19	A'	1188	1134	0.72
20	A'	1118	1066	7.77
21	A'	1104	1054	1.49
22	A'	1060	1012	5.73
23	A'	1021	974	0.85
24	A'	968	924	20.66
25	A'	750	716	0.81
26	A'	629	601	1.02
27	A'	598	570	26.21
28	A'	468	447	0.83
29	A'	368	351	0.92
30	A'	217	207	5.04
31	A"	3145	3001	6.05
32	A"	1486	1418	11.19
33	A"	1047	999	1.41
34	A"	1017	971	0.43
35	A"	996	951	0.34
36	A"	951	907	2.43
37	A"	871	832	0.18
38	A"	779	744	33.65
39	A"	710	677	29.18
40	A"	602	575	9.28
41	A"	429	410	0.06
42	A"	415	396	0.01
43	A"	169	161	0.35
44	A"	154	147	0.02
45	A"	66	63	3.40

Unscaled Zero Point Vibrational Energy (zpe) 30517.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 29122.8 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
0.12347	0.04075	0.03082

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	1.625	2.223	0.000
C2	0.211	1.691	0.000
C3	0.000	0.211	0.000
O4	-0.740	2.451	0.000
C5	1.056	-0.705	0.000
C6	-1.317	-0.262	0.000
C7	0.799	-2.072	0.000
C8	-1.574	-1.625	0.000
C9	-0.515	-2.533	0.000
H10	1.588	3.312	0.000
H11	2.173	1.877	0.882
H12	2.173	1.877	-0.882
H13	2.084	-0.356	0.000
H14	-2.119	0.470	0.000
H15	1.623	-2.778	0.000
H16	-2.598	-1.985	0.000
H17	-0.715	-3.600	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5106	2.5859	2.3753	2.9828	3.8505	4.3739	5.0039	5.2151	1.0898	1.0951	1.0951	2.6198	4.1334	5.0016	5.9618	6.2759
C2	1.5106		1.4944	1.2174	2.5405	2.4791	3.8084	3.7656	4.2854	2.1272	2.1595	2.1595	2.7747	2.6300	4.6870	4.6264	5.3715
C3	2.5859	1.4944		2.3588	1.3983	1.3991	2.4190	2.4185	2.7920	3.4838	2.8767	2.8767	2.1603	2.1343	3.4020	3.4023	3.8782
O4	2.3753	1.2174	2.3588		3.6314	2.7735	4.7776	4.1606	4.9889	2.4816	3.0974	3.0974	3.9819	2.4138	5.7387	4.8098	6.0516
C5	2.9828	2.5405	1.3983	3.6314		2.4141	1.3911	2.7864	2.4104	4.0523	2.9482	2.9482	1.0858	3.3852	2.1496	3.8724	3.3941
C6	3.8505	2.4791	1.3991	2.7735	2.4141		2.7842	1.3873	2.4083	4.6053	4.1871	4.1871	3.4025	1.0854	3.8701	2.1476	3.3925
C7	4.3739	3.8084	2.4190	4.7776	1.3911	2.7842		2.4142	1.3922	5.4419	4.2733	4.2733	2.1444	3.8693	1.0859	3.3982	2.1509
C8	5.0039	3.7656	2.4185	4.1606	2.7864	1.3873	2.4142		1.3946	5.8628	5.2041	5.2041	3.8722	2.1645	3.3989	1.0860	2.1541
C9	5.2151	4.2854	2.7920	4.9889	2.4104	2.4083	1.3922	1.3946		6.2118	5.2393	5.2393	3.3906	3.4039	2.1525	2.1541	1.0862
H10	1.0898	2.1272	3.4838	2.4816	4.0523	4.6053	5.4419	5.8628	6.2118		1.7838	1.7838	3.7018	4.6707	6.0909	6.7516	7.2861
H11	1.0951	2.1595	2.8767	3.0974	2.9482	4.1871	4.2733	5.2041	5.2393	1.7838		1.7644	2.4023	4.6019	4.7699	6.2017	6.2545
H12	1.0951	2.1595	2.8767	3.0974	2.9482	4.1871	4.2733	5.2041	5.2393	1.7838	1.7644		2.4023	4.6019	4.7699	6.2017	6.2545
H13	2.6198	2.7747	2.1603	3.9819	1.0858	3.4025	2.1444	3.8722	3.3906	3.7018	2.4023	2.4023		4.2834	2.4660	4.9582	4.2851
H14	4.1334	2.6300	2.1343	2.4138	3.3852	1.0854	3.8693	2.1645	3.4039	4.6707	4.6019	4.6019	4.2834		4.9551	2.5013	4.3055
H15	5.0016	4.6870	3.4020	5.7387	2.1496	3.8701	1.0859	3.3989	2.1525	6.0909	4.7699	4.7699	2.4660	4.9551		4.2956	2.4783
H16	5.9618	4.6264	3.4023	4.8098	3.8724	2.1476	3.3982	1.0860	2.1541	6.7516	6.2017	6.2017	4.9582	2.5013	4.2956		2.4815
H17	6.2759	5.3715	3.8782	6.0516	3.3941	3.3925	2.1509	2.1541	1.0862	7.2861	6.2545	6.2545	4.2851	4.3055	2.4783	2.4815

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.753	C1	C2	O4	120.708
C2	C1	H10	108.692	C2	C1	H11	110.941
C2	C1	H12	110.941	C2	C3	C5	122.827
C2	C3	C6	117.876	C3	C2	O4	120.539
C3	C5	C7	120.269	C3	C5	H13	120.304
C3	C6	C8	120.442	C3	C6	H14	117.861
C5	C3	C6	119.296	C5	C7	C9	119.997
C5	C7	H15	119.909	C6	C8	C9	119.927
C6	C8	H16	120.039	C7	C5	H13	119.427
C7	C9	C8	120.068	C7	C9	H17	119.913
C8	C6	H14	121.697	C8	C9	H17	120.018
C9	C7	H15	120.094	C9	C8	H16	120.033
H10	C1	H11	109.457	H10	C1	H12	109.457
H11	C1	H12	107.332

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.479
2	C	0.410
3	C	-0.001
4	O	-0.455
5	C	-0.140
6	C	-0.118
7	C	-0.131
8	C	-0.128
9	C	-0.112
10	H	0.167
11	H	0.157
12	H	0.157
13	H	0.124
14	H	0.156
15	H	0.129
16	H	0.132
17	H	0.131

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

	x	y	z	Total
	1.874	-2.330	0.000	2.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.644	5.463	0.000
y	5.463	-52.552	0.000
z	0.000	0.000	-54.235

Traceless
	x	y	z
x	6.749	5.463	0.000
y	5.463	-2.112	0.000
z	0.000	0.000	-4.637

Polar
3z²-r²	-9.274
x²-y²	5.908
xy	5.463
xz	0.000
yz	0.000

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

	x	y	z
x	13.693	0.615	0.000
y	0.615	16.785	0.000
z	0.000	0.000	5.376

<r²> (average value of r²) Å²

<r²>	343.668
(<r²>)^1/2	18.538

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)