CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-384.435609
Energy at 298.15K	-384.443745
HF Energy	-384.435609
Nuclear repulsion energy	398.371761

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3122	10.90
2	A'	3136	3118	11.57
3	A'	3128	3110	13.29
4	A'	3118	3100	6.24
5	A'	3109	3091	0.13
6	A'	3103	3085	8.41
7	A'	2975	2958	2.04
8	A'	1711	1701	141.13
9	A'	1606	1597	20.47
10	A'	1588	1579	8.26
11	A'	1468	1460	2.71
12	A'	1431	1423	17.81
13	A'	1387	1379	9.18
14	A'	1375	1367	1.32
15	A'	1312	1305	92.73
16	A'	1278	1270	0.49
17	A'	1245	1238	144.84
18	A'	1153	1147	14.46
19	A'	1136	1130	1.02
20	A'	1071	1065	9.70
21	A'	1056	1050	0.97
22	A'	1021	1015	7.13
23	A'	985	979	1.28
24	A'	924	918	25.74
25	A'	722	718	0.87
26	A'	606	602	0.86
27	A'	576	572	22.05
28	A'	452	449	0.54
29	A'	356	354	0.97
30	A'	210	209	4.32
31	A"	3051	3033	4.84
32	A"	1397	1389	8.92
33	A"	1001	996	0.63
34	A"	982	976	0.52
35	A"	964	958	0.17
36	A"	917	911	1.88
37	A"	838	833	0.10
38	A"	758	753	20.07
39	A"	690	686	30.81
40	A"	584	581	6.24
41	A"	416	413	0.35
42	A"	400	397	0.00
43	A"	172	171	0.53
44	A"	147	146	0.00
45	A"	67	67	2.57

Unscaled Zero Point Vibrational Energy (zpe) 29379.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 29209.2 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 PBEPBE/cc-pVDZ

A	B	C
0.12135	0.04007	0.03029

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.592	2.273	0.000
C2	0.181	1.709	0.000
C3	0.000	0.215	0.000
O4	-0.797	2.457	0.000
C5	1.080	-0.693	0.000
C6	-1.319	-0.288	0.000
C7	0.844	-2.075	0.000
C8	-1.555	-1.667	0.000
C9	-0.472	-2.564	0.000
H10	1.537	3.376	0.000
H11	2.157	1.931	0.892
H12	2.157	1.931	-0.892
H13	2.116	-0.324	0.000
H14	-2.142	0.441	0.000
H15	1.692	-2.776	0.000
H16	-2.587	-2.049	0.000
H17	-0.655	-3.649	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5197	2.6019	2.3961	3.0101	3.8775	4.4127	5.0424	5.2596	1.1040	1.1096	1.1096	2.6501	4.1587	5.0506	6.0117	6.3344
C2	1.5197		1.5050	1.2309	2.5652	2.4979	3.8425	3.7960	4.3232	2.1487	2.1790	2.1790	2.8074	2.6459	4.7332	4.6671	5.4232
C3	2.6019	1.5050		2.3791	1.4113	1.4118	2.4412	2.4411	2.8193	3.5146	2.8963	2.8963	2.1838	2.1535	3.4366	3.4374	3.9194
O4	2.3961	1.2309	2.3791		3.6668	2.7941	4.8202	4.1924	5.0315	2.5086	3.1299	3.1299	4.0277	2.4227	5.7947	4.8479	6.1075
C5	3.0101	2.5652	1.4113	3.6668		2.4332	1.4026	2.8094	2.4315	4.0945	2.9727	2.9727	1.0994	3.4157	2.1712	3.9094	3.4279
C6	3.8775	2.4979	1.4118	2.7941	2.4332		2.8058	1.3984	2.4284	4.6457	4.2188	4.2188	3.4353	1.0995	3.9057	2.1694	3.4258
C7	4.4127	3.8425	2.4412	4.8202	1.4026	2.8058		2.4334	1.4039	5.4954	4.3091	4.3091	2.1645	3.9047	1.1000	3.4304	2.1733
C8	5.0424	3.7960	2.4411	4.1924	2.8094	1.3984	2.4334		1.4064	5.9150	5.2451	5.2451	3.9087	2.1880	3.4310	1.1001	2.1771
C9	5.2596	4.3232	2.8193	5.0315	2.4315	2.4284	1.4039	1.4064		6.2708	5.2830	5.2830	3.4229	3.4380	2.1743	2.1761	1.1002
H10	1.1040	2.1487	3.5146	2.5086	4.0945	4.6457	5.4954	5.9150	6.2708		1.8077	1.8077	3.7455	4.7057	6.1542	6.8140	7.3591
H11	1.1096	2.1790	2.8963	3.1299	2.9727	4.2188	4.3091	5.2451	5.2830	1.8077		1.7833	2.4254	4.6354	4.8132	6.2553	6.3115
H12	1.1096	2.1790	2.8963	3.1299	2.9727	4.2188	4.3091	5.2451	5.2830	1.8077	1.7833		2.4254	4.6354	4.8132	6.2553	6.3115
H13	2.6501	2.8074	2.1838	4.0277	1.0994	3.4353	2.1645	3.9087	3.4229	3.7455	2.4254	2.4254		4.3260	2.4883	5.0088	4.3282
H14	4.1587	2.6459	2.1535	2.4227	3.4157	1.0995	3.9047	2.1880	3.4380	4.7057	4.6354	4.6354	4.3260		5.0046	2.5296	4.3521
H15	5.0506	4.7332	3.4366	5.7947	2.1712	3.9057	1.1000	3.4310	2.1743	6.1542	4.8132	4.8132	2.4883	5.0046		4.3396	2.5040
H16	6.0117	4.6671	3.4374	4.8479	3.9094	2.1694	3.4304	1.1001	2.1761	6.8140	6.2553	6.2553	5.0088	2.5296	4.3396		2.5081
H17	6.3344	5.4232	3.9194	6.1075	3.4279	3.4258	2.1733	2.1771	1.1002	7.3591	6.3115	6.3115	4.3282	4.3521	2.5040	2.5081

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.683	C1	C2	O4	120.823
C2	C1	H10	108.932	C2	C1	H11	110.973
C2	C1	H12	110.973	C2	C3	C5	123.155
C2	C3	C6	117.787	C3	C2	O4	120.494
C3	C5	C7	120.346	C3	C5	H13	120.363
C3	C6	C8	120.603	C3	C6	H14	117.542
C5	C3	C6	119.059	C5	C7	C9	120.078
C5	C7	H15	119.868	C6	C8	C9	119.949
C6	C8	H16	120.047	C7	C5	H13	119.290
C7	C9	C8	119.965	C7	C9	H17	119.946
C8	C6	H14	121.856	C8	C9	H17	120.088
C9	C7	H15	120.054	C9	C8	H16	120.004
H10	C1	H11	109.495	H10	C1	H12	109.495
H11	C1	H12	106.944

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.024
2	C	0.005
3	C	-0.027
4	O	-0.178
5	C	-0.009
6	C	0.057
7	C	0.031
8	C	0.032
9	C	0.033
10	H	0.044
11	H	0.062
12	H	0.062
13	H	-0.031
14	H	-0.018
15	H	-0.015
16	H	-0.012
17	H	-0.014

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

	x	y	z	Total
	1.779	-2.108	0.000	2.758
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.947	5.155	0.000
y	5.155	-52.863	0.000
z	0.000	0.000	-54.740

Traceless
	x	y	z
x	5.855	5.155	0.000
y	5.155	-1.520	0.000
z	0.000	0.000	-4.335

Polar
3z²-r²	-8.671
x²-y²	4.916
xy	5.155
xz	0.000
yz	0.000

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

	x	y	z
x	14.836	0.902	0.000
y	0.902	18.356	0.000
z	0.000	0.000	5.918

<r²> (average value of r²) Å²

<r²>	349.546
(<r²>)^1/2	18.696

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)