CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-384.672317
Energy at 298.15K	-384.680400
HF Energy	-384.672317
Nuclear repulsion energy	398.840379

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3110	9.26
2	A	3160	3105	17.57
3	A	3150	3096	26.88
4	A	3139	3085	13.15
5	A	3128	3075	0.02
6	A	3120	3066	14.89
7	A	3062	3010	10.12
8	A	2994	2942	5.04
9	A	1693	1664	189.14
10	A	1606	1579	27.79
11	A	1587	1559	10.37
12	A	1492	1466	2.04
13	A	1456	1431	11.50
14	A	1450	1425	15.69
15	A	1446	1421	11.99
16	A	1360	1337	19.17
17	A	1358	1335	31.04
18	A	1315	1293	3.80
19	A	1250	1229	187.14
20	A	1183	1163	17.30
21	A	1166	1146	0.90
22	A	1089	1070	6.37
23	A	1069	1051	1.95
24	A	1026	1008	5.30
25	A	1017	1000	0.47
26	A	995	978	1.08
27	A	975	959	0.17
28	A	958	941	0.26
29	A	936	920	37.93
30	A	912	897	2.00
31	A	832	818	0.29
32	A	747	734	38.35
33	A	727	714	0.49
34	A	679	667	39.69
35	A	617	607	0.89
36	A	585	574	11.24
37	A	582	572	21.61
38	A	456	448	0.74
39	A	415	408	0.41
40	A	397	390	0.02
41	A	361	355	0.53
42	A	216	212	5.12
43	A	154	151	0.19
44	A	142	140	0.00
45	A	53	52	3.71

Unscaled Zero Point Vibrational Energy (zpe) 29608.9 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 29099.6 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 B97D3/6-31+G**

A	B	C
0.12160	0.04010	0.03033

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.560	1.057	0.001
C2	1.705	-0.203	-0.000
C3	0.209	-0.059	-0.000
O4	2.232	-1.316	-0.001
C5	-0.431	1.198	-0.000
C6	-0.581	-1.229	0.000
C7	-1.829	1.283	-0.000
C8	-1.975	-1.143	0.000
C9	-2.603	0.114	-0.000
H10	3.615	0.768	0.003
H11	2.351	1.672	-0.886
H12	2.348	1.674	0.885
H13	0.157	2.114	-0.000
H14	-0.073	-2.192	0.001
H15	-2.313	2.259	-0.000
H16	-2.576	-2.053	0.001
H17	-3.692	0.181	-0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5230	2.6030	2.3954	2.9942	3.8846	4.3952	5.0411	5.2492	1.0939	1.0995	1.0994	2.6255	4.1825	5.0199	6.0044	6.3129
C2	1.5230		1.5026	1.2317	2.5537	2.5048	3.8334	3.7981	4.3196	2.1431	2.1726	2.1732	2.7864	2.6680	4.7125	4.6632	5.4096
C3	2.6030	1.5026		2.3817	1.4105	1.4110	2.4403	2.4383	2.8175	3.5054	2.8938	2.8927	2.1742	2.1515	3.4262	3.4249	3.9076
O4	2.3954	1.2317	2.3817		3.6619	2.8140	4.8216	4.2109	5.0424	2.5009	3.1190	3.1209	4.0090	2.4664	5.7832	4.8643	6.1097
C5	2.9942	2.5537	1.4105	3.6619		2.4314	1.4011	2.8050	2.4283	4.0687	2.9579	2.9554	1.0886	3.4089	2.1614	3.8949	3.4158
C6	3.8846	2.5048	1.4110	2.8140	2.4314		2.8052	1.3973	2.4278	4.6466	4.2189	4.2180	3.4236	1.0887	3.8951	2.1589	3.4153
C7	4.3952	3.8334	2.4403	4.8216	1.4011	2.8052		2.4309	1.4026	5.4687	4.2910	4.2883	2.1530	3.8936	1.0899	3.4185	2.1643
C8	5.0411	3.7981	2.4383	4.2109	2.8050	1.3973	2.4309		1.4052	5.9082	5.2377	5.2362	3.8935	2.1719	3.4197	1.0899	2.1675
C9	5.2492	4.3196	2.8175	5.0424	2.4283	2.4278	1.4026	1.4052		6.2530	5.2692	5.2670	3.4092	3.4231	2.1654	2.1666	1.0901
H10	1.0939	2.1431	3.5054	2.5009	4.0687	4.6466	5.4687	5.9082	6.2530		1.7906	1.7905	3.7111	4.7294	6.1135	6.8035	7.3303
H11	1.0995	2.1726	2.8938	3.1190	2.9579	4.2189	4.2910	5.2377	5.2692	1.7906		1.7716	2.4074	4.6476	4.7843	6.2403	6.2869
H12	1.0994	2.1732	2.8927	3.1209	2.9554	4.2180	4.2883	5.2362	5.2670	1.7905	1.7716		2.4041	4.6474	4.7812	6.2391	6.2846
H13	2.6255	2.7864	2.1742	4.0090	1.0886	3.4236	2.1530	3.8935	3.4092	3.7111	2.4074	2.4041		4.3126	2.4747	4.9834	4.3070
H14	4.1825	2.6680	2.1515	2.4664	3.4089	1.0887	3.8936	2.1719	3.4231	4.7294	4.6476	4.6474	4.3126		4.9835	2.5066	4.3267
H15	5.0199	4.7125	3.4262	5.7832	2.1614	3.8951	1.0899	3.4197	2.1654	6.1135	4.7843	4.7812	2.4747	4.9835		4.3203	2.4942
H16	6.0044	4.6632	3.4249	4.8643	3.8949	2.1589	3.4185	1.0899	2.1666	6.8035	6.2403	6.2391	4.9834	2.5066	4.3203		2.4964
H17	6.3129	5.4096	3.9076	6.1097	3.4158	3.4153	2.1643	2.1675	1.0901	7.3303	6.2869	6.2846	4.3070	4.3267	2.4942	2.4964

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.164	C1	C2	O4	122.599
C2	C1	H10	110.940	C2	C1	H11	110.867
C2	C1	H12	109.793	C2	C3	C5	120.892
C2	C3	C6	119.621	C3	C2	O4	121.121
C3	C5	C7	120.224	C3	C5	H13	119.974
C3	C6	C8	120.185	C3	C6	H14	119.409
C5	C3	C6	119.479	C5	C7	C9	120.061
C5	C7	H15	119.875	C6	C8	C9	120.143
C6	C8	H16	119.795	C7	C5	H13	119.788
C7	C9	C8	119.885	C7	C9	H17	120.024
C8	C6	H14	120.406	C8	C9	H17	120.090
C9	C7	H15	120.063	C9	C8	H16	120.058
H10	C1	H11	109.208	H10	C1	H12	109.423
H11	C1	H12	106.501

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.481
2	C	-0.029
3	C	0.885
4	O	-0.383
5	C	-0.884
6	C	0.370
7	C	-0.382
8	C	-0.216
9	C	-0.140
10	H	0.190
11	H	0.174
12	H	0.174
13	H	0.135
14	H	0.166
15	H	0.139
16	H	0.141
17	H	0.140

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

	x	y	z	Total
	-2.077	2.519	0.001	3.265
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.799	6.828	0.002
y	6.828	-51.214	-0.004
z	0.002	-0.004	-55.722

Traceless
	x	y	z
x	1.669	6.828	0.002
y	6.828	2.546	-0.004
z	0.002	-0.004	-4.215

Polar
3z²-r²	-8.430
x²-y²	-0.585
xy	6.828
xz	0.002
yz	-0.004

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

	x	y	z
x	19.671	-0.241	-0.000
y	-0.241	15.663	-0.001
z	-0.000	-0.001	8.340

<r²> (average value of r²) Å²

<r²>	349.656
(<r²>)^1/2	18.699

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-384.672322
Energy at 298.15K	-384.680403
HF Energy	-384.672322
Nuclear repulsion energy	398.853595

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3110	8.96
2	A'	3160	3106	17.72
3	A'	3150	3096	26.54
4	A'	3139	3085	13.59
5	A'	3129	3075	0.02
6	A'	3118	3064	14.86
7	A'	2992	2940	5.06
8	A'	1694	1665	189.87
9	A'	1606	1578	27.17
10	A'	1587	1560	10.77
11	A'	1491	1466	2.07
12	A'	1450	1425	15.46
13	A'	1446	1421	11.85
14	A'	1360	1337	4.91
15	A'	1356	1333	45.89
16	A'	1314	1292	3.33
17	A'	1250	1229	186.72
18	A'	1182	1161	17.07
19	A'	1166	1146	1.09
20	A'	1088	1069	6.47
21	A'	1069	1051	1.75
22	A'	1026	1008	5.64
23	A'	996	979	0.98
24	A'	936	920	38.21
25	A'	727	714	0.47
26	A'	617	607	0.85
27	A'	581	571	21.76
28	A'	456	448	0.73
29	A'	361	354	0.54
30	A'	215	211	5.14
31	A"	3060	3008	10.15
32	A"	1457	1432	11.51
33	A"	1016	998	0.46
34	A"	977	960	0.15
35	A"	959	943	0.25
36	A"	913	898	2.03
37	A"	834	820	0.25
38	A"	748	735	40.12
39	A"	679	668	38.31
40	A"	584	574	10.98
41	A"	414	407	0.39
42	A"	398	391	0.01
43	A"	157	154	0.12
44	A"	143	141	0.00
45	A"	49	48	3.74

Unscaled Zero Point Vibrational Energy (zpe) 29605.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 29096.3 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 B97D3/6-31+G**

A	B	C
0.12159	0.04010	0.03033

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	2.172	0.000
C2	0.272	1.695	0.000
C3	0.000	0.217	0.000
O4	-0.654	2.507	0.000
C5	1.034	-0.742	0.000
C6	-1.341	-0.222	0.000
C7	0.733	-2.110	0.000
C8	-1.641	-1.587	0.000
C9	-0.604	-2.535	0.000
H10	1.730	3.266	0.000
H11	2.253	1.800	0.886
H12	2.253	1.800	-0.886
H13	2.076	-0.428	0.000
H14	-2.129	0.530	0.000
H15	1.540	-2.843	0.000
H16	-2.680	-1.915	0.000
H17	-0.837	-3.600	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5231	2.6026	2.3959	2.9932	3.8842	4.3942	5.0406	5.2484	1.0938	1.0996	1.0996	2.6243	4.1830	5.0186	6.0039	6.3120
C2	1.5231		1.5028	1.2316	2.5536	2.5049	3.8334	3.7981	4.3196	2.1435	2.1728	2.1728	2.7863	2.6686	4.7124	4.6632	5.4097
C3	2.6026	1.5028		2.3818	1.4103	1.4110	2.4402	2.4382	2.8174	3.5054	2.8922	2.8922	2.1740	2.1518	3.4260	3.4247	3.9075
O4	2.3959	1.2316	2.3818		3.6617	2.8140	4.8216	4.2110	5.0424	2.5023	3.1204	3.1204	4.0087	2.4670	5.7831	4.8643	6.1097
C5	2.9932	2.5536	1.4103	3.6617		2.4313	1.4010	2.8047	2.4282	4.0678	2.9548	2.9548	1.0886	3.4090	2.1614	3.8947	3.4158
C6	3.8842	2.5049	1.4110	2.8140	2.4313		2.8052	1.3974	2.4279	4.6470	4.2174	4.2174	3.4234	1.0887	3.8951	2.1589	3.4154
C7	4.3942	3.8334	2.4402	4.8216	1.4010	2.8052		2.4308	1.4026	5.4678	4.2875	4.2875	2.1529	3.8937	1.0899	3.4185	2.1643
C8	5.0406	3.7981	2.4382	4.2110	2.8047	1.3974	2.4308		1.4051	5.9083	5.2355	5.2355	3.8932	2.1718	3.4195	1.0900	2.1674
C9	5.2484	4.3196	2.8174	5.0424	2.4282	2.4279	1.4026	1.4051		6.2526	5.2662	5.2662	3.4091	3.4231	2.1654	2.1666	1.0901
H10	1.0938	2.1435	3.5054	2.5023	4.0678	4.6470	5.4678	5.9083	6.2526		1.7908	1.7908	3.7097	4.7308	6.1122	6.8038	7.3298
H11	1.0996	2.1728	2.8922	3.1204	2.9548	4.2174	4.2875	5.2355	5.2662	1.7908		1.7715	2.4036	4.6474	4.7804	6.2383	6.2839
H12	1.0996	2.1728	2.8922	3.1204	2.9548	4.2174	4.2875	5.2355	5.2662	1.7908	1.7715		2.4036	4.6474	4.7804	6.2383	6.2839
H13	2.6243	2.7863	2.1740	4.0087	1.0886	3.4234	2.1529	3.8932	3.4091	3.7097	2.4036	2.4036		4.3128	2.4746	4.9832	4.3069
H14	4.1830	2.6686	2.1518	2.4670	3.4090	1.0887	3.8937	2.1718	3.4231	4.7308	4.6474	4.6474	4.3128		4.9836	2.5061	4.3266
H15	5.0186	4.7124	3.4260	5.7831	2.1614	3.8951	1.0899	3.4195	2.1654	6.1122	4.7804	4.7804	2.4746	4.9836		4.3203	2.4943
H16	6.0039	4.6632	3.4247	4.8643	3.8947	2.1589	3.4185	1.0900	2.1666	6.8038	6.2383	6.2383	4.9832	2.5061	4.3203		2.4964
H17	6.3120	5.4097	3.9075	6.1097	3.4158	3.4154	2.1643	2.1674	1.0901	7.3298	6.2839	6.2839	4.3069	4.3266	2.4943	2.4964

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.965	C1	C2	O4	120.885
C2	C1	H10	108.689	C2	C1	H11	110.963
C2	C1	H12	110.963	C2	C3	C5	122.413
C2	C3	C6	118.511	C3	C2	O4	121.150
C3	C5	C7	120.491	C3	C5	H13	120.375
C3	C6	C8	120.459	C3	C6	H14	118.495
C5	C3	C6	119.077	C5	C7	C9	119.965
C5	C7	H15	119.876	C6	C8	C9	120.079
C6	C8	H16	119.911	C7	C5	H13	119.134
C7	C9	C8	119.929	C7	C9	H17	120.008
C8	C6	H14	121.046	C8	C9	H17	120.063
C9	C7	H15	120.159	C9	C8	H16	120.010
H10	C1	H11	109.402	H10	C1	H12	109.402
H11	C1	H12	107.397

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.480
2	C	-0.030
3	C	0.885
4	O	-0.383
5	C	-0.884
6	C	0.371
7	C	-0.383
8	C	-0.215
9	C	-0.139
10	H	0.190
11	H	0.174
12	H	0.174
13	H	0.135
14	H	0.166
15	H	0.139
16	H	0.141
17	H	0.140

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

	x	y	z	Total
	1.854	-2.687	0.000	3.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.661	5.647	0.000
y	5.647	-55.356	0.000
z	0.000	0.000	-55.723

Traceless
	x	y	z
x	7.879	5.647	0.000
y	5.647	-3.664	0.000
z	0.000	0.000	-4.215

Polar
3z²-r²	-8.430
x²-y²	7.695
xy	5.647
xz	0.000
yz	0.000

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

	x	y	z
x	15.836	0.849	0.000
y	0.849	19.492	0.000
z	0.000	0.000	8.342

<r²> (average value of r²) Å²

<r²>	349.616
(<r²>)^1/2	18.698

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)