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 B97D3/6-31G*

	hartrees
Energy at 0K	-384.645876
Energy at 298.15K	-384.653986
HF Energy	-384.645876
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3104	9.01
2	A	3157	3095	19.95
3	A	3147	3085	35.77
4	A	3136	3074	14.90
5	A	3125	3064	0.04
6	A	3121	3060	16.75
7	A	3062	3002	12.66
8	A	2997	2938	4.17
9	A	1718	1684	147.00
10	A	1618	1587	23.03
11	A	1599	1568	8.21
12	A	1507	1477	1.06
13	A	1480	1451	9.00
14	A	1472	1443	9.05
15	A	1463	1434	17.79
16	A	1378	1351	39.26
17	A	1365	1338	2.53
18	A	1328	1301	5.29
19	A	1259	1235	189.14
20	A	1194	1171	15.92
21	A	1175	1152	0.42
22	A	1098	1077	4.87
23	A	1078	1056	1.52
24	A	1034	1013	2.91
25	A	1030	1010	1.44
26	A	1000	980	0.96
27	A	971	952	0.37
28	A	947	928	0.34
29	A	942	924	37.49
30	A	910	892	2.00
31	A	835	819	0.19
32	A	752	737	27.86
33	A	729	714	0.36
34	A	684	670	28.32
35	A	620	607	0.94
36	A	588	576	8.36
37	A	583	571	22.03
38	A	457	448	0.61
39	A	418	409	0.05
40	A	399	391	0.01
41	A	363	356	0.66
42	A	219	215	4.55
43	A	167	164	0.37
44	A	144	141	0.03
45	A	60	59	2.98

Unscaled Zero Point Vibrational Energy (zpe) 29744.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 29161.6 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 B97D3/6-31G*

A	B	C
0.12166	0.04018	0.03038

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.559	1.057	0.000
C2	1.703	-0.205	-0.000
C3	0.209	-0.056	0.000
O4	2.227	-1.317	-0.000
C5	-0.432	1.199	0.000
C6	-0.578	-1.226	0.000
C7	-1.829	1.281	-0.000
C8	-1.971	-1.144	0.000
C9	-2.601	0.111	-0.000
H10	3.615	0.767	0.000
H11	2.350	1.675	-0.886
H12	2.350	1.675	0.886
H13	0.156	2.116	0.000
H14	-0.067	-2.188	0.000
H15	-2.316	2.258	-0.000
H16	-2.572	-2.055	0.000
H17	-3.690	0.177	-0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5251	2.6008	2.3970	2.9944	3.8801	4.3939	5.0368	5.2456	1.0950	1.1006	1.1006	2.6262	4.1740	5.0206	6.0006	6.3105
C2	1.5251		1.5017	1.2293	2.5551	2.4991	3.8319	3.7923	4.3150	2.1453	2.1768	2.1767	2.7895	2.6574	4.7132	4.6575	5.4060
C3	2.6008	1.5017		2.3799	1.4090	1.4098	2.4373	2.4363	2.8141	3.5047	2.8924	2.8923	2.1730	2.1493	3.4242	3.4240	3.9052
O4	2.3970	1.2293	2.3799		3.6605	2.8067	4.8169	4.2021	5.0345	2.5042	3.1229	3.1228	4.0095	2.4534	5.7805	4.8550	6.1023
C5	2.9944	2.5551	1.4090	3.6605		2.4293	1.3996	2.8032	2.4261	4.0700	2.9577	2.9578	1.0897	3.4062	2.1610	3.8941	3.4143
C6	3.8801	2.4991	1.4098	2.8067	2.4293		2.8020	1.3957	2.4246	4.6430	4.2159	4.2156	3.4220	1.0893	3.8929	2.1588	3.4131
C7	4.3939	3.8319	2.4373	4.8169	1.3996	2.8020		2.4292	1.4014	5.4684	4.2896	4.2896	2.1536	3.8910	1.0909	3.4176	2.1638
C8	5.0368	3.7923	2.4363	4.2021	2.8032	1.3957	2.4292		1.4039	5.9045	5.2347	5.2346	3.8928	2.1722	3.4186	1.0909	2.1670
C9	5.2456	4.3150	2.8141	5.0345	2.4261	2.4246	1.4014	1.4039		6.2503	5.2662	5.2663	3.4087	3.4215	2.1650	2.1662	1.0911
H10	1.0950	2.1453	3.5047	2.5042	4.0700	4.6430	5.4684	5.9045	6.2503		1.7920	1.7920	3.7128	4.7210	6.1153	6.8000	7.3287
H11	1.1006	2.1768	2.8924	3.1229	2.9577	4.2159	4.2896	5.2347	5.2662	1.7920		1.7725	2.4065	4.6416	4.7842	6.2381	6.2850
H12	1.1006	2.1767	2.8923	3.1228	2.9578	4.2156	4.2896	5.2346	5.2663	1.7920	1.7725		2.4064	4.6413	4.7844	6.2379	6.2851
H13	2.6262	2.7895	2.1730	4.0095	1.0897	3.4220	2.1536	3.8928	3.4087	3.7128	2.4065	2.4064		4.3097	2.4759	4.9837	4.3072
H14	4.1740	2.6574	2.1493	2.4534	3.4062	1.0893	3.8910	2.1722	3.4215	4.7210	4.6416	4.6413	4.3097		4.9819	2.5085	4.3263
H15	5.0206	4.7132	3.4242	5.7805	2.1610	3.8929	1.0909	3.4186	2.1650	6.1153	4.7842	4.7844	2.4759	4.9819		4.3199	2.4935
H16	6.0006	4.6575	3.4240	4.8550	3.8941	2.1588	3.4176	1.0909	2.1662	6.8000	6.2381	6.2379	4.9837	2.5085	4.3199		2.4959
H17	6.3105	5.4060	3.9052	6.1023	3.4143	3.4131	2.1638	2.1670	1.0911	7.3287	6.2850	6.2851	4.3072	4.3263	2.4935	2.4959

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.946	C1	C2	O4	122.766
C2	C1	H10	110.763	C2	C1	H11	111.070
C2	C1	H12	109.922	C2	C3	C5	121.000
C2	C3	C6	119.558	C3	C2	O4	121.136
C3	C5	C7	120.255	C3	C5	H13	119.917
C3	C6	C8	120.225	C3	C6	H14	119.337
C5	C3	C6	119.430	C5	C7	C9	120.044
C5	C7	H15	119.888	C6	C8	C9	120.126
C6	C8	H16	119.810	C7	C5	H13	119.818
C7	C9	C8	119.899	C7	C9	H17	120.022
C8	C6	H14	120.438	C8	C9	H17	120.079
C9	C7	H15	120.067	C9	C8	H16	120.062
H10	C1	H11	109.168	H10	C1	H12	109.379
H11	C1	H12	106.432

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	0.395
3	C	0.070
4	O	-0.439
5	C	-0.182
6	C	-0.159
7	C	-0.136
8	C	-0.136
9	C	-0.124
10	H	0.185
11	H	0.175
12	H	0.175
13	H	0.139
14	H	0.167
15	H	0.141
16	H	0.143
17	H	0.142

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

	x	y	z	Total
	-1.912	2.296	0.001	2.988
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.072	6.020	0.001
y	6.020	-49.738	-0.001
z	0.001	-0.001	-53.950

Traceless
	x	y	z
x	1.772	6.020	0.001
y	6.020	2.273	-0.001
z	0.001	-0.001	-4.045

Polar
3z²-r²	-8.089
x²-y²	-0.334
xy	6.020
xz	0.001
yz	-0.001

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

	x	y	z
x	17.742	-0.153	0.000
y	-0.153	13.890	-0.000
z	0.000	-0.000	5.358

<r²> (average value of r²) Å²

<r²>	348.118
(<r²>)^1/2	18.658

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-384.645871
Energy at 298.15K	-384.653942
HF Energy	-384.645871
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3103	9.15
2	A'	3157	3095	20.00
3	A'	3147	3085	34.98
4	A'	3136	3074	15.58
5	A'	3125	3064	0.00
6	A'	3119	3057	16.61
7	A'	2995	2936	4.18
8	A'	1719	1685	147.26
9	A'	1618	1586	22.69
10	A'	1599	1567	8.59
11	A'	1504	1474	1.33
12	A'	1470	1441	8.95
13	A'	1462	1434	17.31
14	A'	1375	1348	39.07
15	A'	1365	1338	2.90
16	A'	1322	1296	5.31
17	A'	1259	1235	187.70
18	A'	1188	1165	16.55
19	A'	1173	1150	1.06
20	A'	1094	1072	5.57
21	A'	1076	1055	1.02
22	A'	1032	1012	3.54
23	A'	1000	980	0.89
24	A'	942	923	37.35
25	A'	729	714	0.35
26	A'	620	608	0.93
27	A'	582	570	22.14
28	A'	456	447	0.60
29	A'	360	353	0.72
30	A'	213	208	4.61
31	A"	3060	3000	12.65
32	A"	1480	1451	9.02
33	A"	1029	1009	1.44
34	A"	972	953	0.37
35	A"	948	929	0.36
36	A"	911	893	1.97
37	A"	836	820	0.17
38	A"	753	738	28.80
39	A"	684	670	27.60
40	A"	586	575	8.22
41	A"	416	408	0.04
42	A"	400	392	0.00
43	A"	158	155	0.30
44	A"	144	141	0.04
45	A"	55	54	3.02

Unscaled Zero Point Vibrational Energy (zpe) 29713.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 29131.1 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 B97D3/6-31G*

A	B	C
0.12165	0.04019	0.03038

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.683	2.199	0.000
C2	0.242	1.698	0.000
C3	0.000	0.216	0.000
O4	-0.697	2.492	0.000
C5	1.047	-0.727	0.000
C6	-1.334	-0.241	0.000
C7	0.765	-2.098	0.000
C8	-1.614	-1.609	0.000
C9	-0.565	-2.541	0.000
H10	1.677	3.294	0.000
H11	2.226	1.836	0.886
H12	2.226	1.836	-0.886
H13	2.085	-0.397	0.000
H14	-2.130	0.502	0.000
H15	1.582	-2.821	0.000
H16	-2.650	-1.952	0.000
H17	-0.784	-3.610	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5252	2.6007	2.3976	2.9944	3.8798	4.3939	5.0367	5.2456	1.0950	1.1007	1.1007	2.6263	4.1737	5.0206	6.0003	6.3105
C2	1.5252		1.5018	1.2292	2.5553	2.4989	3.8322	3.7923	4.3152	2.1458	2.1767	2.1767	2.7899	2.6571	4.7134	4.6573	5.4062
C3	2.6007	1.5018		2.3798	1.4089	1.4098	2.4373	2.4363	2.8142	3.5050	2.8918	2.8918	2.1730	2.1493	3.4242	3.4239	3.9052
O4	2.3976	1.2292	2.3798		3.6606	2.8060	4.8168	4.2015	5.0341	2.5056	3.1233	3.1233	4.0098	2.4525	5.7804	4.8541	6.1019
C5	2.9944	2.5553	1.4089	3.6606		2.4292	1.3996	2.8031	2.4261	4.0702	2.9571	2.9571	1.0896	3.4062	2.1609	3.8941	3.4144
C6	3.8798	2.4989	1.4098	2.8060	2.4292		2.8020	1.3958	2.4246	4.6433	4.2151	4.2151	3.4219	1.0893	3.8928	2.1588	3.4131
C7	4.3939	3.8322	2.4373	4.8168	1.3996	2.8020		2.4291	1.4015	5.4686	4.2890	4.2890	2.1535	3.8910	1.0909	3.4177	2.1639
C8	5.0367	3.7923	2.4363	4.2015	2.8031	1.3958	2.4291		1.4038	5.9048	5.2340	5.2340	3.8927	2.1723	3.4186	1.0909	2.1669
C9	5.2456	4.3152	2.8142	5.0341	2.4261	2.4246	1.4015	1.4038		6.2505	5.2657	5.2657	3.4086	3.4215	2.1651	2.1663	1.0910
H10	1.0950	2.1458	3.5050	2.5056	4.0702	4.6433	5.4686	5.9048	6.2505		1.7922	1.7922	3.7128	4.7213	6.1153	6.8002	7.3289
H11	1.1007	2.1767	2.8918	3.1233	2.9571	4.2151	4.2890	5.2340	5.2657	1.7922		1.7723	2.4060	4.6409	4.7837	6.2373	6.2845
H12	1.1007	2.1767	2.8918	3.1233	2.9571	4.2151	4.2890	5.2340	5.2657	1.7922	1.7723		2.4060	4.6409	4.7837	6.2373	6.2845
H13	2.6263	2.7899	2.1730	4.0098	1.0896	3.4219	2.1535	3.8927	3.4086	3.7128	2.4060	2.4060		4.3097	2.4758	4.9836	4.3072
H14	4.1737	2.6571	2.1493	2.4525	3.4062	1.0893	3.8910	2.1723	3.4215	4.7213	4.6409	4.6409	4.3097		4.9819	2.5084	4.3264
H15	5.0206	4.7134	3.4242	5.7804	2.1609	3.8928	1.0909	3.4186	2.1651	6.1153	4.7837	4.7837	2.4758	4.9819		4.3199	2.4936
H16	6.0003	4.6573	3.4239	4.8541	3.8941	2.1588	3.4177	1.0909	2.1663	6.8002	6.2373	6.2373	4.9836	2.5084	4.3199		2.4960
H17	6.3105	5.4062	3.9052	6.1019	3.4144	3.4131	2.1639	2.1669	1.0910	7.3289	6.2845	6.2845	4.3072	4.3264	2.4936	2.4960

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.852	C1	C2	O4	121.025
C2	C1	H10	108.630	C2	C1	H11	111.064
C2	C1	H12	111.064	C2	C3	C5	122.633
C2	C3	C6	118.256	C3	C2	O4	121.123
C3	C5	C7	120.458	C3	C5	H13	120.331
C3	C6	C8	120.471	C3	C6	H14	118.386
C5	C3	C6	119.111	C5	C7	C9	119.959
C5	C7	H15	119.877	C6	C8	C9	120.044
C6	C8	H16	119.932	C7	C5	H13	119.211
C7	C9	C8	119.957	C7	C9	H17	120.003
C8	C6	H14	121.143	C8	C9	H17	120.040
C9	C7	H15	120.164	C9	C8	H16	120.024
H10	C1	H11	109.378	H10	C1	H12	109.378
H11	C1	H12	107.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	0.395
3	C	0.071
4	O	-0.439
5	C	-0.182
6	C	-0.159
7	C	-0.136
8	C	-0.136
9	C	-0.124
10	H	0.185
11	H	0.175
12	H	0.175
13	H	0.139
14	H	0.167
15	H	0.141
16	H	0.143
17	H	0.142

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

	x	y	z	Total
	1.725	-2.438	0.000	2.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.753	5.133	0.000
y	5.133	-53.054	0.000
z	0.000	0.000	-53.950

Traceless
	x	y	z
x	6.749	5.133	0.000
y	5.133	-2.702	0.000
z	0.000	0.000	-4.047

Polar
3z²-r²	-8.093
x²-y²	6.300
xy	5.133
xz	0.000
yz	0.000

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

	x	y	z
x	14.071	0.829	0.000
y	0.829	17.558	0.000
z	0.000	0.000	5.358

<r²> (average value of r²) Å²

<r²>	348.103
(<r²>)^1/2	18.658

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)