CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-384.747247
Energy at 298.15K	-384.755325
HF Energy	-384.747247
Nuclear repulsion energy	397.511578

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3111	7.79
2	A'	3127	3103	16.92
3	A'	3118	3094	28.28
4	A'	3108	3084	11.68
5	A'	3098	3074	0.07
6	A'	3088	3064	13.71
7	A'	2971	2948	3.55
8	A'	1687	1674	133.74
9	A'	1590	1578	20.75
10	A'	1571	1559	8.46
11	A'	1484	1472	0.99
12	A'	1445	1434	8.56
13	A'	1444	1433	15.35
14	A'	1351	1340	33.83
15	A'	1335	1325	2.17
16	A'	1309	1298	4.54
17	A'	1237	1227	183.87
18	A'	1175	1166	18.37
19	A'	1160	1151	1.44
20	A'	1080	1071	5.03
21	A'	1060	1051	1.01
22	A'	1018	1010	3.43
23	A'	987	980	0.97
24	A'	925	918	38.86
25	A'	718	712	0.26
26	A'	615	610	0.98
27	A'	574	570	21.80
28	A'	452	448	0.57
29	A'	355	352	0.83
30	A'	212	210	4.54
31	A"	3029	3005	11.39
32	A"	1456	1445	7.50
33	A"	1014	1006	1.01
34	A"	972	965	0.36
35	A"	949	942	0.28
36	A"	912	905	1.73
37	A"	838	832	0.13
38	A"	754	749	24.99
39	A"	685	680	20.67
40	A"	583	578	6.21
41	A"	418	414	0.01
42	A"	402	399	0.00
43	A"	156	155	0.27
44	A"	149	148	0.08
45	A"	64	64	2.88

Unscaled Zero Point Vibrational Energy (zpe) 29403.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 29177.0 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 BLYP/6-31G**

A	B	C
0.12094	0.03978	0.03010

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	2.255	0.000
C2	0.212	1.708	0.000
C3	0.000	0.214	0.000
O4	-0.752	2.481	0.000
C5	1.066	-0.715	0.000
C6	-1.330	-0.270	0.000
C7	0.807	-2.095	0.000
C8	-1.588	-1.646	0.000
C9	-0.519	-2.563	0.000
H10	1.600	3.351	0.000
H11	2.201	1.911	0.887
H12	2.201	1.911	-0.887
H13	2.101	-0.366	0.000
H14	-2.140	0.463	0.000
H15	1.639	-2.805	0.000
H16	-2.619	-2.008	0.000
H17	-0.719	-3.638	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5326	2.6204	2.4058	3.0253	3.9004	4.4297	5.0653	5.2807	1.0971	1.1028	1.1028	2.6603	4.1859	5.0597	6.0287	6.3485
C2	1.5326		1.5091	1.2355	2.5693	2.5074	3.8495	3.8061	4.3329	2.1510	2.1875	2.1875	2.8054	2.6605	4.7330	4.6718	5.4261
C3	2.6204	1.5091		2.3890	1.4142	1.4151	2.4460	2.4454	2.8247	3.5217	2.9175	2.9175	2.1797	2.1540	3.4347	3.4349	3.9180
O4	2.4058	1.2355	2.3890		3.6773	2.8110	4.8348	4.2111	5.0496	2.5073	3.1352	3.1352	4.0305	2.4495	5.8015	4.8627	6.1192
C5	3.0253	2.5693	1.4142	3.6773		2.4375	1.4044	2.8129	2.4348	4.1008	2.9952	2.9952	1.0921	3.4156	2.1668	3.9061	3.4249
C6	3.9004	2.5074	1.4151	2.8110	2.4375		2.8106	1.4003	2.4325	4.6575	4.2437	4.2437	3.4325	1.0918	3.9038	2.1647	3.4231
C7	4.4297	3.8495	2.4460	4.8348	1.4044	2.8106		2.4367	1.4059	5.5037	4.3338	4.3338	2.1601	3.9021	1.0931	3.4273	2.1697
C8	5.0653	3.8061	2.4454	4.2111	2.8129	1.4003	2.4367		1.4084	5.9272	5.2720	5.2720	3.9049	2.1798	3.4282	1.0932	2.1731
C9	5.2807	4.3329	2.8247	5.0496	2.4348	2.4325	1.4059	1.4084		6.2820	5.3105	5.3105	3.4194	3.4325	2.1709	2.1723	1.0933
H10	1.0971	2.1510	3.5217	2.5073	4.1008	4.6575	5.5037	5.9272	6.2820		1.7949	1.7949	3.7504	4.7249	6.1561	6.8209	7.3634
H11	1.1028	2.1875	2.9175	3.1352	2.9952	4.2437	4.3338	5.2720	5.3105	1.7949		1.7749	2.4458	4.6608	4.8317	6.2756	6.3327
H12	1.1028	2.1875	2.9175	3.1352	2.9952	4.2437	4.3338	5.2720	5.3105	1.7949	1.7749		2.4458	4.6608	4.8317	6.2756	6.3327
H13	2.6603	2.8054	2.1797	4.0305	1.0921	3.4325	2.1601	3.9049	3.4194	3.7504	2.4458	2.4458		4.3210	2.4827	4.9981	4.3196
H14	4.1859	2.6605	2.1540	2.4495	3.4156	1.0918	3.9021	2.1798	3.4325	4.7249	4.6608	4.6608	4.3210		4.9952	2.5175	4.3398
H15	5.0597	4.7330	3.4347	5.8015	2.1668	3.9038	1.0931	3.4282	2.1709	6.1561	4.8317	4.8317	2.4827	4.9952		4.3316	2.5002
H16	6.0287	4.6718	3.4349	4.8627	3.9061	2.1647	3.4273	1.0932	2.1723	6.8209	6.2756	6.2756	4.9981	2.5175	4.3316		2.5031
H17	6.3485	5.4261	3.9180	6.1192	3.4249	3.4231	2.1697	2.1731	1.0933	7.3634	6.3327	6.3327	4.3196	4.3398	2.5002	2.5031

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.969	C1	C2	O4	120.336
C2	C1	H10	108.633	C2	C1	H11	111.155
C2	C1	H12	111.155	C2	C3	C5	122.988
C2	C3	C6	118.034	C3	C2	O4	120.695
C3	C5	C7	120.405	C3	C5	H13	120.299
C3	C6	C8	120.586	C3	C6	H14	117.892
C5	C3	C6	118.978	C5	C7	C9	120.075
C5	C7	H15	119.835	C6	C8	C9	120.008
C6	C8	H16	119.983	C7	C5	H13	119.296
C7	C9	C8	119.949	C7	C9	H17	119.972
C8	C6	H14	121.522	C8	C9	H17	120.079
C9	C7	H15	120.090	C9	C8	H16	120.009
H10	C1	H11	109.351	H10	C1	H12	109.351
H11	C1	H12	107.166

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.361
2	C	0.355
3	C	0.099
4	O	-0.430
5	C	-0.108
6	C	-0.085
7	C	-0.062
8	C	-0.059
9	C	-0.050
10	H	0.121
11	H	0.117
12	H	0.117
13	H	0.061
14	H	0.089
15	H	0.064
16	H	0.067
17	H	0.066

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

	x	y	z	Total
	1.759	-2.307	0.000	2.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.681	5.230	0.000
y	5.230	-53.374	0.000
z	0.000	0.000	-53.977

Traceless
	x	y	z
x	5.995	5.230	0.000
y	5.230	-2.545	0.000
z	0.000	0.000	-3.450

Polar
3z²-r²	-6.900
x²-y²	5.693
xy	5.230
xz	0.000
yz	0.000

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

	x	y	z
x	14.257	0.811	0.000
y	0.811	17.879	0.000
z	0.000	0.000	5.417

<r²> (average value of r²) Å²

<r²>	351.299
(<r²>)^1/2	18.743

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)