CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-384.765274
Energy at 298.15K	-384.773675
HF Energy	-384.765274
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3090	4.14
2	A	3247	3080	18.71
3	A	3233	3066	22.55
4	A	3223	3057	1.37
5	A	3216	3050	3.35
6	A	3195	3030	9.89
7	A	3148	2986	8.01
8	A	3075	2917	2.28
9	A	1838	1743	175.68
10	A	1695	1608	17.87
11	A	1674	1588	5.74
12	A	1557	1477	0.70
13	A	1516	1438	12.08
14	A	1511	1434	21.23
15	A	1504	1427	8.30
16	A	1422	1348	61.04
17	A	1371	1301	3.12
18	A	1355	1286	7.58
19	A	1304	1237	170.97
20	A	1222	1159	16.22
21	A	1203	1141	0.53
22	A	1128	1070	5.16
23	A	1114	1057	1.91
24	A	1066	1011	5.62
25	A	1064	1009	1.67
26	A	1028	975	0.73
27	A	1027	974	0.28
28	A	1002	951	0.09
29	A	980	929	23.65
30	A	959	909	3.17
31	A	879	834	0.40
32	A	783	743	32.11
33	A	753	714	0.78
34	A	713	676	33.32
35	A	637	604	0.99
36	A	608	577	11.26
37	A	602	571	26.35
38	A	471	446	0.86
39	A	434	412	0.02
40	A	418	397	0.02
41	A	372	353	0.67
42	A	228	216	4.93
43	A	182	172	0.28
44	A	154	147	0.00
45	A	69	66	3.51

Unscaled Zero Point Vibrational Energy (zpe) 30718.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 29136.0 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 wB97X-D/6-31G*

A	B	C
0.12336	0.04065	0.03075

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.482	0.866	0.687
C2	1.708	-0.143	-0.131
C3	0.208	-0.052	-0.058
O4	2.251	-1.039	-0.742
C5	-0.452	1.152	-0.317
C6	-0.535	-1.192	0.250
C7	-1.842	1.212	-0.272
C8	-1.923	-1.124	0.319
C9	-2.578	0.076	0.056
H10	3.556	0.698	0.584
H11	2.245	1.890	0.374
H12	2.199	0.785	1.743
H13	0.117	2.041	-0.572
H14	-0.022	-2.131	0.431
H15	-2.350	2.146	-0.488
H16	-2.495	-2.012	0.569
H17	-3.661	0.127	0.102

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5115	2.5627	2.3927	3.1141	3.6775	4.4418	4.8470	5.1591	1.0920	1.0963	1.0962	2.9250	3.9127	5.1345	5.7497	6.2144
C2	1.5115		1.5047	1.2131	2.5253	2.5054	3.8018	3.7879	4.2952	2.1519	2.1619	2.1479	2.7373	2.6943	4.6727	4.6526	5.3807
C3	2.5627	1.5047		2.3698	1.3968	1.3951	2.4170	2.4149	2.7906	3.4902	2.8472	2.8123	2.1567	2.1480	3.3997	3.3971	3.8762
O4	2.3927	1.2131	2.3698		3.5053	2.9612	4.6941	4.3072	5.0192	2.5451	3.1344	3.0833	3.7506	2.7805	5.6017	5.0183	6.0844
C5	3.1141	2.5253	1.3968	3.5053		2.4124	1.3914	2.7831	2.4108	4.1330	2.8808	3.3774	1.0864	3.3939	2.1493	3.8688	3.3944
C6	3.6775	2.5054	1.3951	2.9612	2.4124		2.7848	1.3911	2.4118	4.5182	4.1519	3.6890	3.3986	1.0855	3.8703	2.1482	3.3956
C7	4.4418	3.8018	2.4170	4.6941	1.3914	2.7848		2.4106	1.3921	5.4888	4.1928	4.5351	2.1484	3.8701	1.0856	3.3953	2.1511
C8	4.8470	3.7879	2.4149	4.3072	2.7831	1.3911	2.4106		1.3923	5.7794	5.1436	4.7601	3.8695	2.1542	3.3952	1.0857	2.1522
C9	5.1591	4.2952	2.7906	5.0192	2.4108	2.4118	1.3921	1.3923		6.1871	5.1622	5.1149	3.3936	3.3977	2.1521	2.1524	1.0856
H10	1.0920	2.1519	3.4902	2.5451	4.1330	4.5182	5.4888	5.7794	6.1871		1.7839	1.7868	3.8681	4.5626	6.1744	6.6293	7.2551
H11	1.0963	2.1619	2.8472	3.1344	2.8808	4.1519	4.1928	5.1436	5.1622	1.7839		1.7595	2.3336	4.6155	4.6823	6.1423	6.1696
H12	1.0962	2.1479	2.8123	3.0833	3.3774	3.6890	4.5351	4.7601	5.1149	1.7868	1.7595		3.3569	3.8923	5.2459	5.5884	6.1205
H13	2.9250	2.7373	2.1567	3.7506	1.0864	3.3986	2.1484	3.8695	3.3936	3.8681	2.3336	3.3569		4.2927	2.4711	4.9551	4.2889
H14	3.9127	2.6943	2.1480	2.7805	3.3939	1.0855	3.8701	2.1542	3.3977	4.5626	4.6155	3.8923	4.2927		4.9555	2.4796	4.2951
H15	5.1345	4.6727	3.3997	5.6017	2.1493	3.8703	1.0856	3.3952	2.1521	6.1744	4.6823	5.2459	2.4711	4.9555		4.2932	2.4790
H16	5.7497	4.6526	3.3971	5.0183	3.8688	2.1482	3.3953	1.0857	2.1524	6.6293	6.1423	5.5884	4.9551	2.4796	4.2932		2.4807
H17	6.2144	5.3807	3.8762	6.0844	3.3944	3.3956	2.1511	2.1522	1.0856	7.2551	6.1696	6.1205	4.2889	4.2951	2.4790	2.4807

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.345	C1	C2	O4	122.463
C2	C1	H10	110.452	C2	C1	H11	110.994
C2	C1	H12	109.884	C2	C3	C5	120.952
C2	C3	C6	119.487	C3	C2	O4	120.998
C3	C5	C7	120.200	C3	C5	H13	120.058
C3	C6	C8	120.165	C3	C6	H14	119.454
C5	C3	C6	119.552	C5	C7	C9	120.024
C5	C7	H15	119.886	C6	C8	C9	120.108
C6	C8	H16	119.798	C7	C5	H13	119.734
C7	C9	C8	119.933	C7	C9	H17	119.991
C8	C6	H14	120.381	C8	C9	H17	120.076
C9	C7	H15	120.089	C9	C8	H16	120.091
H10	C1	H11	109.212	H10	C1	H12	109.479
H11	C1	H12	106.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.604
2	C	0.427
3	C	0.032
4	O	-0.455
5	C	-0.203
6	C	-0.183
7	C	-0.171
8	C	-0.170
9	C	-0.157
10	H	0.208
11	H	0.191
12	H	0.191
13	H	0.168
14	H	0.202
15	H	0.173
16	H	0.176
17	H	0.175

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

	x	y	z	Total
	-1.816	2.398	-0.000	3.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.638	6.276	-0.000
y	6.276	-49.480	0.000
z	-0.000	0.000	-54.214

Traceless
	x	y	z
x	2.208	6.276	-0.000
y	6.276	2.446	0.000
z	-0.000	0.000	-4.655

Polar
3z²-r²	-9.309
x²-y²	-0.159
xy	6.276
xz	-0.000
yz	0.000

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

	x	y	z
x	16.452	-0.198	0.000
y	-0.198	13.443	0.000
z	0.000	0.000	5.292

<r²> (average value of r²) Å²

<r²>	344.267
(<r²>)^1/2	18.554

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-384.765219
Energy at 298.15K	-384.773587
HF Energy	-384.765219
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3092	4.34
2	A'	3246	3079	17.54
3	A'	3234	3067	25.11
4	A'	3226	3060	3.00
5	A'	3217	3051	1.20
6	A'	3205	3040	10.15
7	A'	3080	2921	2.34
8	A'	1836	1742	175.62
9	A'	1695	1608	17.37
10	A'	1675	1588	6.26
11	A'	1560	1479	0.58
12	A'	1511	1434	20.69
13	A'	1504	1427	8.56
14	A'	1417	1344	63.43
15	A'	1379	1308	2.12
16	A'	1358	1288	4.56
17	A'	1306	1239	180.58
18	A'	1232	1169	8.73
19	A'	1204	1142	0.40
20	A'	1135	1077	5.27
21	A'	1114	1056	3.17
22	A'	1068	1013	4.48
23	A'	1028	975	0.72
24	A'	975	925	22.51
25	A'	751	712	0.80
26	A'	637	604	1.06
27	A'	600	569	26.96
28	A'	469	445	0.67
29	A'	374	355	0.70
30	A'	231	219	5.14
31	A"	3151	2989	8.08
32	A"	1509	1432	12.08
33	A"	1062	1008	1.52
34	A"	1025	972	0.53
35	A"	1007	956	0.76
36	A"	955	906	2.53
37	A"	877	831	0.01
38	A"	783	742	32.02
39	A"	711	674	33.47
40	A"	605	574	11.16
41	A"	432	410	0.02
42	A"	417	396	0.00
43	A"	179	170	0.37
44	A"	152	145	0.05
45	A"	57	54	3.36

Unscaled Zero Point Vibrational Energy (zpe) 30723.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 29141.5 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 wB97X-D/6-31G*

A	B	C
0.12339	0.04065	0.03075

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	2.155	0.000
C2	0.269	1.690	0.000
C3	0.000	0.211	0.000
O4	-0.645	2.488	0.000
C5	1.025	-0.739	0.000
C6	-1.332	-0.217	0.000
C7	0.723	-2.099	0.000
C8	-1.633	-1.573	0.000
C9	-0.605	-2.516	0.000
H10	1.728	3.246	0.000
H11	2.245	1.784	0.884
H12	2.245	1.784	-0.884
H13	2.065	-0.426	0.000
H14	-2.117	0.533	0.000
H15	1.526	-2.831	0.000
H16	-2.670	-1.897	0.000
H17	-0.841	-3.577	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5189	2.5923	2.3833	2.9751	3.8613	4.3678	5.0107	5.2158	1.0909	1.0957	1.0957	2.6045	4.1615	4.9896	5.9709	6.2760
C2	1.5189		1.5030	1.2133	2.5437	2.4899	3.8158	3.7768	4.2961	2.1327	2.1668	2.1668	2.7754	2.6522	4.6923	4.6377	5.3827
C3	2.5923	1.5030		2.3660	1.3976	1.3989	2.4207	2.4187	2.7938	3.4920	2.8803	2.8803	2.1614	2.1414	3.4034	3.4022	3.8805
O4	2.3833	1.2133	2.3660		3.6331	2.7905	4.7863	4.1791	5.0042	2.4909	3.1032	3.1032	3.9792	2.4474	5.7446	4.8303	6.0681
C5	2.9751	2.5437	1.3976	3.6331		2.4137	1.3928	2.7857	2.4115	4.0463	2.9387	2.9387	1.0866	3.3895	2.1512	3.8720	3.3962
C6	3.8613	2.4899	1.3989	2.7905	2.4137		2.7867	1.3890	2.4115	4.6208	4.1929	4.1929	3.4035	1.0857	3.8729	2.1483	3.3960
C7	4.3678	3.8158	2.4207	4.7863	1.3928	2.7867		2.4146	1.3926	5.4382	4.2630	4.2630	2.1445	3.8722	1.0862	3.3992	2.1520
C8	5.0107	3.7768	2.4187	4.1791	2.7857	1.3890	2.4146		1.3954	5.8750	5.2049	5.2049	3.8722	2.1604	3.4003	1.0863	2.1555
C9	5.2158	4.2961	2.7938	5.0042	2.4115	2.4115	1.3926	1.3954		6.2165	5.2343	5.2343	3.3913	3.4033	2.1540	2.1553	1.0867
H10	1.0909	2.1327	3.4920	2.4909	4.0463	4.6208	5.4382	5.8750	6.2165		1.7852	1.7852	3.6872	4.7058	6.0802	6.7672	7.2903
H11	1.0957	2.1668	2.8803	3.1032	2.9387	4.1929	4.2630	5.2049	5.2343	1.7852		1.7686	2.3870	4.6236	4.7536	6.2043	6.2485
H12	1.0957	2.1668	2.8803	3.1032	2.9387	4.1929	4.2630	5.2049	5.2343	1.7852	1.7686		2.3870	4.6236	4.7536	6.2043	6.2485
H13	2.6045	2.7754	2.1614	3.9792	1.0866	3.4035	2.1445	3.8722	3.3913	3.6872	2.3870	2.3870		4.2909	2.4649	4.9585	4.2864
H14	4.1615	2.6522	2.1414	2.4474	3.3895	1.0857	3.8722	2.1604	3.4033	4.7058	4.6236	4.6236	4.2909		4.9583	2.4924	4.3037
H15	4.9896	4.6923	3.4034	5.7446	2.1512	3.8729	1.0862	3.4003	2.1540	6.0802	4.7536	4.7536	2.4649	4.9583		4.2981	2.4809
H16	5.9709	4.6377	3.4022	4.8303	3.8720	2.1483	3.3992	1.0863	2.1553	6.7672	6.2043	6.2043	4.9585	2.4924	4.2981		2.4835
H17	6.2760	5.3827	3.8805	6.0681	3.3962	3.3960	2.1520	2.1555	1.0867	7.2903	6.2485	6.2485	4.2864	4.3037	2.4809	2.4835

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.150	C1	C2	O4	121.057
C2	C1	H10	108.496	C2	C1	H11	110.905
C2	C1	H12	110.905	C2	C3	C5	122.515
C2	C3	C6	118.144	C3	C2	O4	120.793
C3	C5	C7	120.341	C3	C5	H13	120.420
C3	C6	C8	120.353	C3	C6	H14	118.511
C5	C3	C6	119.342	C5	C7	C9	119.940
C5	C7	H15	119.892	C6	C8	C9	120.013
C6	C8	H16	119.933	C7	C5	H13	119.239
C7	C9	C8	120.010	C7	C9	H17	119.945
C8	C6	H14	121.136	C8	C9	H17	120.045
C9	C7	H15	120.168	C9	C8	H16	120.054
H10	C1	H11	109.452	H10	C1	H12	109.452
H11	C1	H12	107.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.604
2	C	0.427
3	C	0.031
4	O	-0.455
5	C	-0.203
6	C	-0.183
7	C	-0.171
8	C	-0.170
9	C	-0.157
10	H	0.208
11	H	0.191
12	H	0.191
13	H	0.168
14	H	0.202
15	H	0.173
16	H	0.176
17	H	0.175

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

	x	y	z	Total
	1.842	-2.376	0.000	3.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.340	5.385	0.000
y	5.385	-52.777	0.000
z	0.000	0.000	-54.211

Traceless
	x	y	z
x	7.154	5.385	0.000
y	5.385	-2.501	0.000
z	0.000	0.000	-4.653

Polar
3z²-r²	-9.305
x²-y²	6.437
xy	5.385
xz	0.000
yz	0.000

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

	x	y	z
x	13.551	0.583	0.000
y	0.583	16.346	0.000
z	0.000	0.000	5.293

<r²> (average value of r²) Å²

<r²>	344.266
(<r²>)^1/2	18.554

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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: wB97X-D/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)