CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-384.435626
Energy at 298.15K	-384.443767
HF Energy	-384.435626
Nuclear repulsion energy	398.368670

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3121	10.41
2	A'	3135	3117	11.22
3	A'	3127	3109	14.28
4	A'	3117	3099	6.03
5	A'	3108	3090	0.15
6	A'	3102	3084	8.51
7	A'	2975	2957	2.02
8	A'	1711	1701	141.31
9	A'	1607	1598	20.70
10	A'	1588	1579	8.14
11	A'	1469	1460	2.58
12	A'	1432	1423	17.91
13	A'	1387	1379	9.28
14	A'	1376	1368	1.24
15	A'	1313	1305	91.37
16	A'	1277	1269	1.13
17	A'	1244	1237	144.82
18	A'	1152	1146	15.20
19	A'	1137	1130	0.97
20	A'	1071	1064	9.52
21	A'	1056	1050	0.98
22	A'	1021	1015	7.20
23	A'	985	979	1.31
24	A'	923	918	25.68
25	A'	722	718	0.90
26	A'	606	603	0.80
27	A'	576	573	22.04
28	A'	452	449	0.55
29	A'	356	354	0.95
30	A'	211	210	4.32
31	A"	3051	3033	4.81
32	A"	1397	1389	8.92
33	A"	1002	996	0.63
34	A"	982	976	0.51
35	A"	964	958	0.18
36	A"	916	911	1.84
37	A"	838	833	0.12
38	A"	758	753	19.95
39	A"	690	686	30.84
40	A"	585	581	6.34
41	A"	416	414	0.37
42	A"	399	397	0.00
43	A"	171	170	0.52
44	A"	148	147	0.00
45	A"	69	68	2.57

Unscaled Zero Point Vibrational Energy (zpe) 29378.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 29208.4 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.12133	0.04007	0.03030

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.604	2.264	0.000
C2	0.189	1.709	0.000
C3	0.000	0.215	0.000
O4	-0.785	2.462	0.000
C5	1.076	-0.697	0.000
C6	-1.321	-0.282	0.000
C7	0.834	-2.079	0.000
C8	-1.563	-1.660	0.000
C9	-0.484	-2.562	0.000
H10	1.555	3.367	0.000
H11	2.166	1.918	0.892
H12	2.166	1.918	-0.892
H13	2.113	-0.333	0.000
H14	-2.141	0.451	0.000
H15	1.679	-2.783	0.000
H16	-2.596	-2.037	0.000
H17	-0.672	-3.646	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5198	2.6013	2.3964	3.0078	3.8775	4.4103	5.0416	5.2578	1.1041	1.1096	1.1096	2.6463	4.1606	5.0476	6.0113	6.3326
C2	1.5198		1.5053	1.2308	2.5647	2.4986	3.8423	3.7965	4.3233	2.1486	2.1789	2.1789	2.8059	2.6479	4.7329	4.6679	5.4235
C3	2.6013	1.5053		2.3797	1.4112	1.4118	2.4413	2.4409	2.8192	3.5143	2.8954	2.8954	2.1834	2.1540	3.4368	3.4372	3.9194
O4	2.3964	1.2308	2.3797		3.6668	2.7960	4.8209	4.1944	5.0329	2.5087	3.1299	3.1299	4.0263	2.4262	5.7952	4.8504	6.1091
C5	3.0078	2.5647	1.4112	3.6668		2.4332	1.4025	2.8090	2.4312	4.0924	2.9701	2.9701	1.0994	3.4161	2.1712	3.9091	3.4278
C6	3.8775	2.4986	1.4118	2.7960	2.4332		2.8063	1.3986	2.4288	4.6463	4.2181	4.2181	3.4351	1.0994	3.9062	2.1695	3.4261
C7	4.4103	3.8423	2.4413	4.8209	1.4025	2.8063		2.4334	1.4040	5.4933	4.3060	4.3060	2.1645	3.9052	1.1000	3.4305	2.1735
C8	5.0416	3.7965	2.4409	4.1944	2.8090	1.3986	2.4334		1.4064	5.9149	5.2435	5.2435	3.9083	2.1879	3.4311	1.1001	2.1770
C9	5.2578	4.3233	2.8192	5.0329	2.4312	2.4288	1.4040	1.4064		6.2696	5.2805	5.2805	3.4228	3.4381	2.1744	2.1761	1.1002
H10	1.1041	2.1486	3.5143	2.5087	4.0924	4.6463	5.4933	5.9149	6.2696		1.8077	1.8077	3.7416	4.7083	6.1514	6.8146	7.3579
H11	1.1096	2.1789	2.8954	3.1299	2.9701	4.2181	4.3060	5.2435	5.2805	1.8077		1.7839	2.4215	4.6365	4.8096	6.2540	6.3089
H12	1.1096	2.1789	2.8954	3.1299	2.9701	4.2181	4.3060	5.2435	5.2805	1.8077	1.7839		2.4215	4.6365	4.8096	6.2540	6.3089
H13	2.6463	2.8059	2.1834	4.0263	1.0994	3.4351	2.1645	3.9083	3.4228	3.7416	2.4215	2.4215		4.3261	2.4886	5.0084	4.3283
H14	4.1606	2.6479	2.1540	2.4262	3.4161	1.0994	3.9052	2.1879	3.4381	4.7083	4.6365	4.6365	4.3261		5.0052	2.5292	4.3520
H15	5.0476	4.7329	3.4368	5.7952	2.1712	3.9062	1.1000	3.4311	2.1744	6.1514	4.8096	4.8096	2.4886	5.0052		4.3396	2.5042
H16	6.0113	4.6679	3.4372	4.8504	3.9091	2.1695	3.4305	1.1001	2.1761	6.8146	6.2540	6.2540	5.0084	2.5292	4.3396		2.5079
H17	6.3326	5.4235	3.9194	6.1091	3.4278	3.4261	2.1735	2.1770	1.1002	7.3579	6.3089	6.3089	4.3283	4.3520	2.5042	2.5079

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.619	C1	C2	O4	120.846
C2	C1	H10	108.912	C2	C1	H11	110.963
C2	C1	H12	110.963	C2	C3	C5	123.102
C2	C3	C6	117.830	C3	C2	O4	120.535
C3	C5	C7	120.366	C3	C5	H13	120.332
C3	C6	C8	120.575	C3	C6	H14	117.596
C5	C3	C6	119.067	C5	C7	C9	120.057
C5	C7	H15	119.882	C6	C8	C9	119.966
C6	C8	H16	120.037	C7	C5	H13	119.301
C7	C9	C8	119.968	C7	C9	H17	119.949
C8	C6	H14	121.829	C8	C9	H17	120.082
C9	C7	H15	120.061	C9	C8	H16	119.998
H10	C1	H11	109.491	H10	C1	H12	109.491
H11	C1	H12	106.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-0.008
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
	1.767	-2.120	0.000	2.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.896	5.126	0.000
y	5.126	-52.927	0.000
z	0.000	0.000	-54.739

Traceless
	x	y	z
x	5.937	5.126	0.000
y	5.126	-1.610	0.000
z	0.000	0.000	-4.328

Polar
3z²-r²	-8.655
x²-y²	5.031
xy	5.126
xz	0.000
yz	0.000

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

	x	y	z
x	14.843	0.918	0.000
y	0.918	18.347	0.000
z	0.000	0.000	5.918

<r²> (average value of r²) Å²

<r²>	349.532
(<r²>)^1/2	18.696

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)