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/cc-pVTZ

	hartrees
Energy at 0K	-384.782032
Energy at 298.15K	-384.790206
HF Energy	-384.782032
Nuclear repulsion energy	400.660782

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3107	8.57
2	A	3148	3104	16.56
3	A	3138	3094	23.80
4	A	3127	3083	11.92
5	A	3116	3072	0.00
6	A	3103	3060	15.71
7	A	3047	3005	9.90
8	A	2987	2946	3.85
9	A	1694	1670	162.61
10	A	1602	1579	23.87
11	A	1583	1561	9.97
12	A	1493	1472	0.66
13	A	1451	1431	16.56
14	A	1451	1431	8.57
15	A	1442	1422	10.52
16	A	1354	1335	44.56
17	A	1346	1327	2.27
18	A	1319	1301	3.74
19	A	1246	1229	179.70
20	A	1183	1166	17.84
21	A	1165	1149	0.81
22	A	1089	1074	6.02
23	A	1071	1056	1.56
24	A	1029	1014	5.12
25	A	1021	1006	0.46
26	A	1003	989	1.01
27	A	986	973	0.22
28	A	967	954	0.12
29	A	933	920	41.97
30	A	923	910	1.98
31	A	839	828	0.20
32	A	757	746	26.89
33	A	728	717	0.52
34	A	689	679	36.02
35	A	621	612	0.90
36	A	588	580	10.13
37	A	584	576	21.82
38	A	457	450	0.63
39	A	418	412	0.32
40	A	399	394	0.01
41	A	362	357	0.66
42	A	219	216	4.78
43	A	159	157	0.19
44	A	143	141	0.00
45	A	52	51	3.17

Unscaled Zero Point Vibrational Energy (zpe) 29590.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 29176.6 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/cc-pVTZ

A	B	C
0.12276	0.04044	0.03059

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.549	1.054	0.000
C2	1.699	-0.206	0.000
C3	0.207	-0.060	-0.000
O4	2.223	-1.310	-0.000
C5	-0.429	1.191	-0.000
C6	-0.580	-1.222	0.000
C7	-1.820	1.277	-0.000
C8	-1.967	-1.137	0.000
C9	-2.591	0.114	0.000
H10	3.601	0.769	0.001
H11	2.336	1.668	-0.882
H12	2.335	1.668	0.882
H13	0.157	2.103	-0.000
H14	-0.074	-2.182	0.000
H15	-2.303	2.250	-0.000
H16	-2.566	-2.043	0.000
H17	-3.676	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		1.5193	2.5934	2.3860	2.9816	3.8694	4.3753	5.0197	5.2258	1.0900	1.0957	1.0957	2.6119	4.1661	4.9974	5.9800	6.2857
C2	1.5193		1.4996	1.2220	2.5459	2.4957	3.8192	3.7830	4.3026	2.1373	2.1663	2.1665	2.7765	2.6559	4.6955	4.6447	5.3889
C3	2.5934	1.4996		2.3722	1.4031	1.4040	2.4281	2.4265	2.8037	3.4942	2.8801	2.8797	2.1635	2.1414	3.4107	3.4097	3.8900
O4	2.3860	1.2220	2.3722		3.6453	2.8042	4.7999	4.1937	5.0204	2.4945	3.1073	3.1080	3.9895	2.4575	5.7580	4.8453	6.0841
C5	2.9816	2.5459	1.4031	3.6453		2.4181	1.3938	2.7902	2.4156	4.0527	2.9417	2.9407	1.0848	3.3920	2.1522	3.8763	3.3998
C6	3.8694	2.4957	1.4040	2.8042	2.4181		2.7901	1.3900	2.4149	4.6314	4.1992	4.1990	3.4066	1.0849	3.8762	2.1495	3.3991
C7	4.3753	3.8192	2.4281	4.7999	1.3938	2.7901		2.4182	1.3952	5.4456	4.2673	4.2662	2.1438	3.8748	1.0861	3.4024	2.1545
C8	5.0197	3.7830	2.4265	4.1937	2.7902	1.3900	2.4182		1.3979	5.8859	5.2119	5.2114	3.8749	2.1622	3.4034	1.0862	2.1578
C9	5.2258	4.3026	2.8037	5.0204	2.4156	2.4149	1.3952	1.3979		6.2274	5.2416	5.2407	3.3933	3.4070	2.1553	2.1569	1.0863
H10	1.0900	2.1373	3.4942	2.4945	4.0527	4.6314	5.4456	5.8859	6.2274		1.7853	1.7854	3.6933	4.7142	6.0872	6.7788	7.3007
H11	1.0957	2.1663	2.8801	3.1073	2.9417	4.1992	4.2673	5.2119	5.2416	1.7853		1.7638	2.3906	4.6273	4.7582	6.2115	6.2554
H12	1.0957	2.1665	2.8797	3.1080	2.9407	4.1990	4.2662	5.2114	5.2407	1.7854	1.7638		2.3894	4.6274	4.7569	6.2112	6.2545
H13	2.6119	2.7765	2.1635	3.9895	1.0848	3.4066	2.1438	3.8749	3.3933	3.6933	2.3906	2.3894		4.2921	2.4648	4.9611	4.2881
H14	4.1661	2.6559	2.1414	2.4575	3.3920	1.0849	3.8748	2.1622	3.4070	4.7142	4.6273	4.6274	4.2921		4.9609	2.4960	4.3075
H15	4.9974	4.6955	3.4107	5.7580	2.1522	3.8762	1.0861	3.4034	2.1553	6.0872	4.7582	4.7569	2.4648	4.9609		4.3007	2.4826
H16	5.9800	4.6447	3.4097	4.8453	3.8763	2.1495	3.4024	1.0862	2.1569	6.7788	6.2115	6.2112	4.9611	2.4960	4.3007		2.4852
H17	6.2857	5.3889	3.8900	6.0841	3.3998	3.3991	2.1545	2.1578	1.0863	7.3007	6.2554	6.2545	4.2881	4.3075	2.4826	2.4852

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.057	C1	C2	O4	122.673
C2	C1	H10	110.914	C2	C1	H11	110.827
C2	C1	H12	109.763	C2	C3	C5	120.945
C2	C3	C6	119.596	C3	C2	O4	121.135
C3	C5	C7	120.249	C3	C5	H13	119.934
C3	C6	C8	120.200	C3	C6	H14	119.364
C5	C3	C6	119.447	C5	C7	C9	120.049
C5	C7	H15	119.899	C6	C8	C9	120.142
C6	C8	H16	119.811	C7	C5	H13	119.802
C7	C9	C8	119.888	C7	C9	H17	120.025
C8	C6	H14	120.436	C8	C9	H17	120.087
C9	C7	H15	120.051	C9	C8	H16	120.043
H10	C1	H11	109.284	H10	C1	H12	109.461
H11	C1	H12	106.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	0.227
3	C	-0.005
4	O	-0.275
5	C	-0.100
6	C	-0.083
7	C	-0.102
8	C	-0.095
9	C	-0.086
10	H	0.097
11	H	0.088
12	H	0.088
13	H	0.091
14	H	0.111
15	H	0.096
16	H	0.100
17	H	0.101

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

	x	y	z	Total
	-1.913	2.344	0.000	3.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.238	6.223	-0.000
y	6.223	-50.837	-0.001
z	-0.000	-0.001	-54.808

Traceless
	x	y	z
x	1.585	6.223	-0.000
y	6.223	2.186	-0.001
z	-0.000	-0.001	-3.771

Polar
3z²-r²	-7.541
x²-y²	-0.401
xy	6.223
xz	-0.000
yz	-0.001

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

	x	y	z
x	19.292	0.003	-0.000
y	0.003	15.153	-0.000
z	-0.000	-0.000	7.420

<r²> (average value of r²) Å²

<r²>	346.519
(<r²>)^1/2	18.615

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-384.782033
Energy at 298.15K	-384.790201
HF Energy	-384.782033
Nuclear repulsion energy	400.651428

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3108	8.71
2	A'	3148	3104	16.38
3	A'	3138	3094	23.52
4	A'	3127	3083	11.99
5	A'	3116	3072	0.01
6	A'	3101	3058	15.66
7	A'	2986	2944	3.87
8	A'	1694	1671	162.80
9	A'	1601	1578	24.16
10	A'	1583	1561	9.55
11	A'	1491	1470	0.63
12	A'	1451	1431	16.42
13	A'	1442	1422	10.46
14	A'	1351	1332	44.85
15	A'	1345	1326	2.57
16	A'	1317	1299	4.07
17	A'	1246	1228	177.72
18	A'	1180	1163	19.14
19	A'	1165	1148	0.69
20	A'	1087	1072	5.78
21	A'	1070	1055	1.57
22	A'	1028	1014	5.62
23	A'	1003	989	0.87
24	A'	933	920	42.32
25	A'	728	717	0.50
26	A'	621	613	0.88
27	A'	583	575	21.90
28	A'	456	450	0.64
29	A'	361	356	0.69
30	A'	215	212	4.65
31	A"	3046	3003	9.93
32	A"	1452	1432	8.53
33	A"	1020	1005	0.45
34	A"	987	973	0.23
35	A"	969	955	0.14
36	A"	923	911	1.99
37	A"	841	829	0.16
38	A"	758	747	27.94
39	A"	689	680	35.27
40	A"	587	579	9.99
41	A"	418	412	0.31
42	A"	400	395	0.00
43	A"	165	163	0.13
44	A"	144	142	0.00
45	A"	47	46	3.19

Unscaled Zero Point Vibrational Energy (zpe) 29581.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 29167.2 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/cc-pVTZ

A	B	C
0.12276	0.04043	0.03059

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.712	2.164	0.000
C2	0.268	1.691	0.000
C3	0.000	0.215	0.000
O4	-0.651	2.496	0.000
C5	1.028	-0.740	0.000
C6	-1.334	-0.222	0.000
C7	0.729	-2.101	0.000
C8	-1.632	-1.580	0.000
C9	-0.601	-2.524	0.000
H10	1.726	3.254	0.000
H11	2.244	1.790	0.882
H12	2.244	1.790	-0.882
H13	2.066	-0.425	0.000
H14	-2.119	0.527	0.000
H15	1.533	-2.832	0.000
H16	-2.668	-1.908	0.000
H17	-0.833	-3.585	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5195	2.5936	2.3862	2.9828	3.8692	4.3766	5.0198	5.2266	1.0900	1.0957	1.0957	2.6133	4.1657	4.9988	5.9800	6.2866
C2	1.5195		1.4997	1.2220	2.5465	2.4952	3.8199	3.7827	4.3028	2.1377	2.1664	2.1664	2.7772	2.6553	4.6962	4.6443	5.3891
C3	2.5936	1.4997		2.3723	1.4030	1.4040	2.4284	2.4264	2.8038	3.4946	2.8799	2.8799	2.1632	2.1416	3.4108	3.4096	3.8901
O4	2.3862	1.2220	2.3723		3.6457	2.8033	4.8002	4.1929	5.0201	2.4950	3.1079	3.1079	3.9901	2.4563	5.7584	4.8442	6.0837
C5	2.9828	2.5465	1.4030	3.6457		2.4180	1.3940	2.7898	2.4155	4.0539	2.9422	2.9422	1.0848	3.3920	2.1523	3.8761	3.3998
C6	3.8692	2.4952	1.4040	2.8033	2.4180		2.7903	1.3900	2.4151	4.6312	4.1989	4.1989	3.4063	1.0849	3.8764	2.1495	3.3992
C7	4.3766	3.8199	2.4284	4.8002	1.3940	2.7903		2.4181	1.3951	5.4469	4.2679	4.2679	2.1439	3.8750	1.0861	3.4022	2.1545
C8	5.0198	3.7827	2.4264	4.1929	2.7898	1.3900	2.4181		1.3979	5.8859	5.2117	5.2117	3.8745	2.1622	3.4034	1.0862	2.1579
C9	5.2266	4.3028	2.8038	5.0201	2.4155	2.4151	1.3951	1.3979		6.2282	5.2419	5.2419	3.3933	3.4071	2.1554	2.1567	1.0863
H10	1.0900	2.1377	3.4946	2.4950	4.0539	4.6312	5.4469	5.8859	6.2282		1.7855	1.7855	3.6948	4.7138	6.0887	6.7787	7.3016
H11	1.0957	2.1664	2.8799	3.1079	2.9422	4.1989	4.2679	5.2117	5.2419	1.7855		1.7638	2.3912	4.6269	4.7589	6.2114	6.2559
H12	1.0957	2.1664	2.8799	3.1079	2.9422	4.1989	4.2679	5.2117	5.2419	1.7855	1.7638		2.3912	4.6269	4.7589	6.2114	6.2559
H13	2.6133	2.7772	2.1632	3.9901	1.0848	3.4063	2.1439	3.8745	3.3933	3.6948	2.3912	2.3912		4.2919	2.4650	4.9607	4.2881
H14	4.1657	2.6553	2.1416	2.4563	3.3920	1.0849	3.8750	2.1622	3.4071	4.7138	4.6269	4.6269	4.2919		4.9611	2.4960	4.3075
H15	4.9988	4.6962	3.4108	5.7584	2.1523	3.8764	1.0861	3.4034	2.1554	6.0887	4.7589	4.7589	2.4650	4.9611		4.3007	2.4828
H16	5.9800	4.6443	3.4096	4.8442	3.8761	2.1495	3.4022	1.0862	2.1567	6.7787	6.2114	6.2114	4.9607	2.4960	4.3007		2.4850
H17	6.2866	5.3891	3.8901	6.0837	3.3998	3.3992	2.1545	2.1579	1.0863	7.3016	6.2559	6.2559	4.2881	4.3075	2.4828	2.4850

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.855	C1	C2	O4	120.937
C2	C1	H10	108.665	C2	C1	H11	110.917
C2	C1	H12	110.917	C2	C3	C5	122.490
C2	C3	C6	118.473	C3	C2	O4	121.208
C3	C5	C7	120.519	C3	C5	H13	120.297
C3	C6	C8	120.481	C3	C6	H14	118.428
C5	C3	C6	119.036	C5	C7	C9	119.951
C5	C7	H15	119.908	C6	C8	C9	120.076
C6	C8	H16	119.936	C7	C5	H13	119.184
C7	C9	C8	119.937	C7	C9	H17	120.002
C8	C6	H14	121.091	C8	C9	H17	120.062
C9	C7	H15	120.141	C9	C8	H16	119.988
H10	C1	H11	109.504	H10	C1	H12	109.504
H11	C1	H12	107.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	0.227
3	C	-0.004
4	O	-0.275
5	C	-0.100
6	C	-0.083
7	C	-0.102
8	C	-0.095
9	C	-0.085
10	H	0.097
11	H	0.089
12	H	0.089
13	H	0.091
14	H	0.111
15	H	0.096
16	H	0.100
17	H	0.101

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

	x	y	z	Total
	1.731	-2.480	0.000	3.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.592	5.184	0.000
y	5.184	-54.478	0.000
z	0.000	0.000	-54.810

Traceless
	x	y	z
x	7.052	5.184	0.000
y	5.184	-3.277	0.000
z	0.000	0.000	-3.774

Polar
3z²-r²	-7.549
x²-y²	6.886
xy	5.184
xz	0.000
yz	0.000

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

	x	y	z
x	15.465	1.092	0.000
y	1.092	18.979	0.000
z	0.000	0.000	7.422

<r²> (average value of r²) Å²

<r²>	346.543
(<r²>)^1/2	18.616

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)