CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-384.437036
Energy at 298.15K	-384.445066
HF Energy	-384.437036
Nuclear repulsion energy	398.430962

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3109	12.18
2	A'	3140	3105	12.54
3	A'	3133	3097	13.84
4	A'	3124	3089	6.00
5	A'	3115	3080	0.08
6	A'	3107	3072	9.02
7	A'	2981	2947	2.98
8	A'	1692	1673	180.12
9	A'	1601	1582	25.88
10	A'	1583	1565	9.62
11	A'	1476	1459	2.49
12	A'	1437	1420	16.70
13	A'	1421	1405	12.06
14	A'	1367	1352	2.44
15	A'	1334	1319	69.38
16	A'	1295	1281	1.61
17	A'	1247	1233	177.93
18	A'	1167	1154	16.18
19	A'	1151	1138	0.97
20	A'	1078	1066	7.68
21	A'	1060	1048	1.69
22	A'	1021	1009	7.12
23	A'	985	974	1.08
24	A'	929	918	29.04
25	A'	722	714	0.71
26	A'	608	601	0.86
27	A'	576	569	21.48
28	A'	452	447	0.75
29	A'	356	352	0.61
30	A'	209	207	5.12
31	A"	3051	3016	5.45
32	A"	1432	1415	13.24
33	A"	1002	991	0.47
34	A"	972	961	0.22
35	A"	955	944	0.26
36	A"	909	899	2.18
37	A"	832	822	0.25
38	A"	746	737	41.24
39	A"	678	671	38.39
40	A"	580	573	9.84
41	A"	412	407	0.46
42	A"	397	393	0.02
43	A"	147	146	0.07
44	A"	146	144	0.13
45	A"	58	57	3.71

Unscaled Zero Point Vibrational Energy (zpe) 29413.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 29078.1 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 PBEPBE/6-31+G**

A	B	C
0.12145	0.04003	0.03028

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.661	2.223	0.000
C2	0.233	1.701	0.000
C3	0.000	0.215	0.000
O4	-0.720	2.486	0.000
C5	1.056	-0.721	0.000
C6	-1.332	-0.253	0.000
C7	0.784	-2.097	0.000
C8	-1.603	-1.625	0.000
C9	-0.544	-2.551	0.000
H10	1.635	3.321	0.000
H11	2.213	1.870	0.888
H12	2.213	1.870	-0.888
H13	2.096	-0.381	0.000
H14	-2.136	0.489	0.000
H15	1.610	-2.815	0.000
H16	-2.639	-1.977	0.000
H17	-0.755	-3.625	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5206	2.6057	2.3953	3.0059	3.8841	4.4083	5.0454	5.2586	1.0982	1.1039	1.1039	2.6406	4.1745	5.0391	6.0108	6.3274
C2	1.5206		1.5032	1.2348	2.5577	2.5025	3.8373	3.7980	4.3215	2.1432	2.1768	2.1768	2.7935	2.6610	4.7212	4.6659	5.4160
C3	2.6057	1.5032		2.3819	1.4114	1.4118	2.4416	2.4401	2.8191	3.5100	2.9024	2.9024	2.1789	2.1539	3.4317	3.4308	3.9136
O4	2.3953	1.2348	2.3819		3.6659	2.8058	4.8233	4.2040	5.0394	2.4991	3.1257	3.1257	4.0185	2.4481	5.7906	4.8579	6.1105
C5	3.0059	2.5577	1.4114	3.6659		2.4335	1.4024	2.8080	2.4306	4.0836	2.9737	2.9737	1.0939	3.4140	2.1663	3.9024	3.4221
C6	3.8841	2.5025	1.4118	2.8058	2.4335		2.8070	1.3985	2.4293	4.6449	4.2262	4.2262	3.4301	1.0940	3.9014	2.1638	3.4211
C7	4.4083	3.8373	2.4416	4.8233	1.4024	2.8070		2.4330	1.4038	5.4846	4.3092	4.3092	2.1597	3.9007	1.0944	3.4249	2.1687
C8	5.0454	3.7980	2.4401	4.2040	2.8080	1.3985	2.4330		1.4062	5.9114	5.2498	5.2498	3.9018	2.1798	3.4258	1.0944	2.1722
C9	5.2586	4.3215	2.8191	5.0394	2.4306	2.4293	1.4038	1.4062		6.2633	5.2854	5.2854	3.4171	3.4312	2.1701	2.1715	1.0946
H10	1.0982	2.1432	3.5100	2.4991	4.0836	4.6449	5.4846	5.9114	6.2633		1.7966	1.7966	3.7309	4.7167	6.1368	6.8073	7.3457
H11	1.1039	2.1768	2.9024	3.1257	2.9737	4.2262	4.3092	5.2498	5.2854	1.7966		1.7767	2.4232	4.6489	4.8073	6.2553	6.3081
H12	1.1039	2.1768	2.9024	3.1257	2.9737	4.2262	4.3092	5.2498	5.2854	1.7966	1.7767		2.4232	4.6489	4.8073	6.2553	6.3081
H13	2.6406	2.7935	2.1789	4.0185	1.0939	3.4301	2.1597	3.9018	3.4171	3.7309	2.4232	2.4232		4.3206	2.4825	4.9963	4.3184
H14	4.1745	2.6610	2.1539	2.4481	3.4140	1.0940	3.9007	2.1798	3.4312	4.7167	4.6489	4.6489	4.3206		4.9951	2.5167	4.3392
H15	5.0391	4.7212	3.4317	5.7906	2.1663	3.9014	1.0944	3.4258	2.1701	6.1368	4.8073	4.8073	2.4825	4.9951		4.3302	2.4993
H16	6.0108	4.6659	3.4308	4.8579	3.9024	2.1638	3.4249	1.0944	2.1715	6.8073	6.2553	6.2553	4.9963	2.5167	4.3302		2.5024
H17	6.3274	5.4160	3.9136	6.1105	3.4221	3.4211	2.1687	2.1722	1.0946	7.3457	6.3081	6.3081	4.3184	4.3392	2.4993	2.5024

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.017	C1	C2	O4	120.399
C2	C1	H10	108.779	C2	C1	H11	111.078
C2	C1	H12	111.078	C2	C3	C5	122.664
C2	C3	C6	118.263	C3	C2	O4	120.584
C3	C5	C7	120.392	C3	C5	H13	120.322
C3	C6	C8	120.517	C3	C6	H14	117.980
C5	C3	C6	119.074	C5	C7	C9	120.033
C5	C7	H15	119.865	C6	C8	C9	120.024
C6	C8	H16	119.954	C7	C5	H13	119.286
C7	C9	C8	119.960	C7	C9	H17	119.963
C8	C6	H14	121.503	C8	C9	H17	120.076
C9	C7	H15	120.102	C9	C8	H16	120.022
H10	C1	H11	109.351	H10	C1	H12	109.351
H11	C1	H12	107.172

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.566
2	C	0.003
3	C	0.978
4	O	-0.369
5	C	-1.000
6	C	0.364
7	C	-0.402
8	C	-0.211
9	C	-0.141
10	H	0.205
11	H	0.192
12	H	0.192
13	H	0.142
14	H	0.173
15	H	0.146
16	H	0.149
17	H	0.147

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

	x	y	z	Total
	1.926	-2.572	0.000	3.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.013	5.833	0.000
y	5.833	-54.921	0.000
z	0.000	0.000	-56.049

Traceless
	x	y	z
x	7.472	5.833	0.000
y	5.833	-2.890	0.000
z	0.000	0.000	-4.582

Polar
3z²-r²	-9.164
x²-y²	6.908
xy	5.833
xz	0.000
yz	0.000

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

	x	y	z
x	15.933	0.787	0.000
y	0.787	19.676	0.000
z	0.000	0.000	8.351

<r²> (average value of r²) Å²

<r²>	350.320
(<r²>)^1/2	18.717

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)