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/TZVP

	hartrees
Energy at 0K	-384.776622
Energy at 298.15K	-384.784699
HF Energy	-384.776622
Nuclear repulsion energy	400.279044

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3107	7.93
2	A	3149	3104	14.90
3	A	3139	3094	21.33
4	A	3128	3083	11.00
5	A	3118	3073	0.00
6	A	3106	3061	15.74
7	A	3051	3007	9.73
8	A	2989	2946	3.73
9	A	1691	1667	174.35
10	A	1600	1577	25.14
11	A	1581	1558	10.76
12	A	1491	1470	0.77
13	A	1454	1433	11.62
14	A	1451	1430	16.38
15	A	1446	1425	11.63
16	A	1358	1338	43.13
17	A	1344	1325	2.62
18	A	1318	1299	3.92
19	A	1243	1225	187.21
20	A	1185	1168	20.51
21	A	1169	1152	1.18
22	A	1090	1074	6.79
23	A	1071	1056	1.85
24	A	1028	1013	5.78
25	A	1018	1003	0.43
26	A	1002	988	1.11
27	A	962	949	0.46
28	A	939	926	0.29
29	A	933	919	42.15
30	A	903	890	1.53
31	A	832	820	0.25
32	A	741	730	44.06
33	A	728	717	0.48
34	A	666	656	28.81
35	A	623	614	0.92
36	A	586	578	21.16
37	A	581	573	8.73
38	A	457	451	0.64
39	A	410	404	0.29
40	A	392	386	0.00
41	A	363	358	0.54
42	A	218	215	4.85
43	A	149	146	0.16
44	A	140	138	0.01
45	A	46	46	3.48

Unscaled Zero Point Vibrational Energy (zpe) 29519.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 29094.7 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/TZVP

A	B	C
0.12251	0.04036	0.03053

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.551	1.055	-0.000
C2	1.701	-0.206	0.000
C3	0.207	-0.060	0.000
O4	2.226	-1.311	0.000
C5	-0.429	1.192	0.000
C6	-0.581	-1.224	-0.000
C7	-1.822	1.278	0.000
C8	-1.969	-1.138	-0.000
C9	-2.594	0.114	0.000
H10	3.604	0.772	0.000
H11	2.338	1.669	-0.884
H12	2.338	1.669	0.883
H13	0.158	2.105	0.000
H14	-0.077	-2.186	-0.000
H15	-2.304	2.252	0.000
H16	-2.570	-2.044	-0.000
H17	-3.679	0.182	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5205	2.5957	2.3886	2.9831	3.8732	4.3778	5.0239	5.2296	1.0912	1.0967	1.0967	2.6130	4.1727	5.0003	5.9855	6.2906
C2	1.5205		1.5015	1.2234	2.5481	2.4989	3.8225	3.7871	4.3068	2.1397	2.1682	2.1682	2.7792	2.6615	4.6996	4.6498	5.3943
C3	2.5957	1.5015		2.3750	1.4045	1.4052	2.4301	2.4283	2.8059	3.4980	2.8830	2.8829	2.1662	2.1447	3.4137	3.4126	3.8935
O4	2.3886	1.2234	2.3750		3.6489	2.8080	4.8046	4.1988	5.0258	2.4980	3.1104	3.1105	3.9936	2.4634	5.7636	4.8512	6.0907
C5	2.9831	2.5481	1.4045	3.6489		2.4205	1.3949	2.7925	2.4176	4.0555	2.9436	2.9434	1.0860	3.3963	2.1541	3.8799	3.4029
C6	3.8732	2.4989	1.4052	2.8080	2.4205		2.7925	1.3912	2.4170	4.6368	4.2033	4.2033	3.4103	1.0862	3.8799	2.1514	3.4023
C7	4.3778	3.8225	2.4301	4.8046	1.3949	2.7925		2.4200	1.3964	5.4495	4.2700	4.2698	2.1454	3.8785	1.0874	3.4054	2.1565
C8	5.0239	3.7871	2.4283	4.1988	2.7925	1.3912	2.4200		1.3989	5.8918	5.2162	5.2161	3.8784	2.1636	3.4063	1.0874	2.1598
C9	5.2296	4.3068	2.8059	5.0258	2.4176	2.4170	1.3964	1.3989		6.2328	5.2455	5.2454	3.3963	3.4097	2.1573	2.1588	1.0876
H10	1.0912	2.1397	3.4980	2.4980	4.0555	4.6368	5.4495	5.8918	6.2328		1.7862	1.7862	3.6955	4.7226	6.0913	6.7861	7.3073
H11	1.0967	2.1682	2.8830	3.1104	2.9436	4.2033	4.2700	5.2162	5.2455	1.7862		1.7671	2.3922	4.6339	4.7612	6.2171	6.2604
H12	1.0967	2.1682	2.8829	3.1105	2.9434	4.2033	4.2698	5.2161	5.2454	1.7862	1.7671		2.3920	4.6340	4.7610	6.2170	6.2602
H13	2.6130	2.7792	2.1662	3.9936	1.0860	3.4103	2.1454	3.8784	3.3963	3.6955	2.3922	2.3920		4.2979	2.4666	4.9658	4.2919
H14	4.1727	2.6615	2.1447	2.4634	3.3963	1.0862	3.8785	2.1636	3.4097	4.7226	4.6339	4.6340	4.2979		4.9659	2.4968	4.3110
H15	5.0003	4.6996	3.4137	5.7636	2.1541	3.8799	1.0874	3.4063	2.1573	6.0913	4.7612	4.7610	2.4666	4.9659		4.3047	2.4849
H16	5.9855	4.6498	3.4126	4.8512	3.8799	2.1514	3.4054	1.0874	2.1588	6.7861	6.2171	6.2170	4.9658	2.4968	4.3047		2.4876
H17	6.2906	5.3943	3.8935	6.0907	3.4029	3.4023	2.1565	2.1598	1.0876	7.3073	6.2604	6.2602	4.2919	4.3110	2.4849	2.4876

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.396	C1	C2	O4	120.652
C2	C1	H10	108.909	C2	C1	H11	110.836
C2	C1	H12	110.836	C2	C3	C5	122.498
C2	C3	C6	118.534	C3	C2	O4	120.952
C3	C5	C7	120.472	C3	C5	H13	120.334
C3	C6	C8	120.539	C3	C6	H14	118.260
C5	C3	C6	118.968	C5	C7	C9	120.029
C5	C7	H15	119.895	C6	C8	C9	120.057
C6	C8	H16	119.950	C7	C5	H13	119.194
C7	C9	C8	119.934	C7	C9	H17	119.989
C8	C6	H14	121.200	C8	C9	H17	120.077
C9	C7	H15	120.076	C9	C8	H16	119.993
H10	C1	H11	109.446	H10	C1	H12	109.447
H11	C1	H12	107.342

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.369
2	C	0.080
3	C	0.046
4	O	-0.253
5	C	-0.075
6	C	-0.113
7	C	-0.081
8	C	-0.058
9	C	-0.071
10	H	0.148
11	H	0.128
12	H	0.128
13	H	0.108
14	H	0.114
15	H	0.087
16	H	0.091
17	H	0.090

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

	x	y	z	Total
	-1.996	2.442	-0.000	3.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.462	6.552	-0.000
y	6.552	-50.998	0.000
z	-0.000	0.000	-55.304

Traceless
	x	y	z
x	1.690	6.552	-0.000
y	6.552	2.385	0.000
z	-0.000	0.000	-4.074

Polar
3z²-r²	-8.148
x²-y²	-0.463
xy	6.552
xz	-0.000
yz	0.000

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

	x	y	z
x	19.064	-0.143	0.000
y	-0.143	15.170	0.000
z	0.000	0.000	7.862

<r²> (average value of r²) Å²

<r²>	347.293
(<r²>)^1/2	18.636

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-384.776627
Energy at 298.15K	-384.784703
HF Energy	-384.776627
Nuclear repulsion energy	400.269440

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3107	7.69
2	A'	3150	3104	14.94
3	A'	3139	3094	21.09
4	A'	3129	3083	11.25
5	A'	3118	3073	0.00
6	A'	3104	3060	15.69
7	A'	2988	2945	3.75
8	A'	1692	1667	174.56
9	A'	1599	1576	25.20
10	A'	1581	1558	10.59
11	A'	1491	1469	0.72
12	A'	1451	1430	16.23
13	A'	1446	1425	11.58
14	A'	1356	1336	43.32
15	A'	1344	1324	2.74
16	A'	1318	1299	3.91
17	A'	1242	1224	186.39
18	A'	1183	1166	20.90
19	A'	1169	1152	1.09
20	A'	1089	1073	6.58
21	A'	1071	1056	1.84
22	A'	1028	1013	6.09
23	A'	1002	988	1.00
24	A'	933	920	42.56
25	A'	728	717	0.46
26	A'	623	614	0.90
27	A'	586	577	21.27
28	A'	457	451	0.64
29	A'	362	357	0.54
30	A'	216	213	4.78
31	A"	3050	3006	9.77
32	A"	1455	1434	11.60
33	A"	1017	1002	0.43
34	A"	963	949	0.44
35	A"	940	927	0.29
36	A"	903	890	1.58
37	A"	833	821	0.22
38	A"	741	731	45.24
39	A"	665	655	27.90
40	A"	580	572	8.60
41	A"	409	403	0.28
42	A"	393	387	0.00
43	A"	156	154	0.11
44	A"	141	139	0.00
45	A"	41	40	3.50

Unscaled Zero Point Vibrational Energy (zpe) 29516.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 29091.7 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/TZVP

A	B	C
0.12251	0.04036	0.03053

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	2.156	0.000
C2	0.276	1.691	0.000
C3	0.000	0.215	0.000
O4	-0.639	2.503	0.000
C5	1.025	-0.745	0.000
C6	-1.337	-0.217	0.000
C7	0.720	-2.106	0.000
C8	-1.641	-1.574	0.000
C9	-0.613	-2.523	0.000
H10	1.746	3.247	0.000
H11	2.254	1.780	0.884
H12	2.254	1.780	-0.884
H13	2.066	-0.435	0.000
H14	-2.121	0.535	0.000
H15	1.521	-2.841	0.000
H16	-2.679	-1.898	0.000
H17	-0.850	-3.584	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5207	2.5959	2.3888	2.9837	3.8731	4.3786	5.0239	5.2300	1.0912	1.0968	1.0968	2.6135	4.1728	5.0011	5.9855	6.2911
C2	1.5207		1.5016	1.2234	2.5485	2.4987	3.8230	3.7869	4.3070	2.1400	2.1682	2.1682	2.7793	2.6614	4.7001	4.6497	5.3945
C3	2.5959	1.5016		2.3752	1.4044	1.4052	2.4302	2.4282	2.8060	3.4984	2.8828	2.8828	2.1658	2.1450	3.4138	3.4125	3.8935
O4	2.3888	1.2234	2.3752		3.6492	2.8076	4.8049	4.1985	5.0258	2.4986	3.1106	3.1106	3.9937	2.4631	5.7640	4.8508	6.0907
C5	2.9837	2.5485	1.4044	3.6492		2.4204	1.3950	2.7922	2.4175	4.0562	2.9438	2.9438	1.0859	3.3964	2.1542	3.8796	3.4029
C6	3.8731	2.4987	1.4052	2.8076	2.4204		2.7928	1.3913	2.4172	4.6370	4.2031	4.2031	3.4100	1.0862	3.8801	2.1514	3.4025
C7	4.3786	3.8230	2.4302	4.8049	1.3950	2.7928		2.4199	1.3963	5.4503	4.2704	4.2704	2.1456	3.8788	1.0874	3.4052	2.1565
C8	5.0239	3.7869	2.4282	4.1985	2.7922	1.3913	2.4199		1.3989	5.8921	5.2160	5.2160	3.8780	2.1635	3.4063	1.0874	2.1598
C9	5.2300	4.3070	2.8060	5.0258	2.4175	2.4172	1.3963	1.3989		6.2334	5.2456	5.2456	3.3962	3.4098	2.1574	2.1587	1.0875
H10	1.0912	2.1400	3.4984	2.4986	4.0562	4.6370	5.4503	5.8921	6.2334		1.7863	1.7863	3.6960	4.7229	6.0921	6.7863	7.3079
H11	1.0968	2.1682	2.8828	3.1106	2.9438	4.2031	4.2704	5.2160	5.2456	1.7863		1.7670	2.3923	4.6339	4.7616	6.2169	6.2606
H12	1.0968	2.1682	2.8828	3.1106	2.9438	4.2031	4.2704	5.2160	5.2456	1.7863	1.7670		2.3923	4.6339	4.7616	6.2169	6.2606
H13	2.6135	2.7793	2.1658	3.9937	1.0859	3.4100	2.1456	3.8780	3.3962	3.6960	2.3923	2.3923		4.2978	2.4668	4.9655	4.2919
H14	4.1728	2.6614	2.1450	2.4631	3.3964	1.0862	3.8788	2.1635	3.4098	4.7229	4.6339	4.6339	4.2978		4.9661	2.4967	4.3109
H15	5.0011	4.7001	3.4138	5.7640	2.1542	3.8801	1.0874	3.4063	2.1574	6.0921	4.7616	4.7616	2.4668	4.9661		4.3046	2.4851
H16	5.9855	4.6497	3.4125	4.8508	3.8796	2.1514	3.4052	1.0874	2.1587	6.7863	6.2169	6.2169	4.9655	2.4967	4.3046		2.4873
H17	6.2911	5.3945	3.8935	6.0907	3.4029	3.4025	2.1565	2.1598	1.0875	7.3079	6.2606	6.2606	4.2919	4.3109	2.4851	2.4873

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.389	C1	C2	O4	120.658
C2	C1	H10	108.929	C2	C1	H11	110.826
C2	C1	H12	110.826	C2	C3	C5	122.528
C2	C3	C6	118.505	C3	C2	O4	120.953
C3	C5	C7	120.487	C3	C5	H13	120.311
C3	C6	C8	120.526	C3	C6	H14	118.286
C5	C3	C6	118.967	C5	C7	C9	120.016
C5	C7	H15	119.895	C6	C8	C9	120.072
C6	C8	H16	119.948	C7	C5	H13	119.202
C7	C9	C8	119.932	C7	C9	H17	119.991
C8	C6	H14	121.188	C8	C9	H17	120.077
C9	C7	H15	120.089	C9	C8	H16	119.979
H10	C1	H11	109.454	H10	C1	H12	109.454
H11	C1	H12	107.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.369
2	C	0.080
3	C	0.046
4	O	-0.253
5	C	-0.075
6	C	-0.113
7	C	-0.081
8	C	-0.058
9	C	-0.071
10	H	0.148
11	H	0.128
12	H	0.128
13	H	0.108
14	H	0.114
15	H	0.087
16	H	0.091
17	H	0.090

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

	x	y	z	Total
	1.789	-2.596	0.000	3.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.530	5.411	0.000
y	5.411	-54.927	0.000
z	0.000	0.000	-55.306

Traceless
	x	y	z
x	7.586	5.411	0.000
y	5.411	-3.509	0.000
z	0.000	0.000	-4.077

Polar
3z²-r²	-8.155
x²-y²	7.397
xy	5.411
xz	0.000
yz	0.000

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

	x	y	z
x	15.396	0.919	0.000
y	0.919	18.837	0.000
z	0.000	0.000	7.865

<r²> (average value of r²) Å²

<r²>	347.314
(<r²>)^1/2	18.636

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)