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 HF/Def2TZVPP

	hartrees
Energy at 0K	-382.618683
Energy at 298.15K	-382.627522
HF Energy	-382.618683
Nuclear repulsion energy	404.532760

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3371	3056	3.86
2	A	3360	3045	10.65
3	A	3345	3032	24.00
4	A	3334	3022	11.16
5	A	3320	3009	0.15
6	A	3284	2976	18.52
7	A	3234	2931	13.69
8	A	3177	2880	4.34
9	A	1953	1770	284.50
10	A	1785	1618	17.23
11	A	1761	1596	7.26
12	A	1653	1498	0.48
13	A	1602	1452	9.51
14	A	1598	1449	20.72
15	A	1590	1441	9.56
16	A	1523	1380	42.12
17	A	1462	1325	5.32
18	A	1378	1249	172.15
19	A	1334	1209	3.09
20	A	1290	1169	10.39
21	A	1211	1098	6.86
22	A	1184	1073	3.71
23	A	1166	1057	0.21
24	A	1152	1044	0.87
25	A	1130	1024	0.17
26	A	1116	1011	2.80
27	A	1115	1010	0.22
28	A	1086	985	0.67
29	A	1057	958	2.47
30	A	1035	938	30.08
31	A	957	868	0.14
32	A	851	772	47.54
33	A	790	717	0.92
34	A	764	692	41.04
35	A	675	612	1.02
36	A	657	596	17.19
37	A	641	581	36.59
38	A	494	448	1.24
39	A	472	427	0.15
40	A	453	411	0.00
41	A	388	352	0.85
42	A	234	212	5.79
43	A	185	167	0.01
44	A	169	153	0.01
45	A	55	50	4.34

Unscaled Zero Point Vibrational Energy (zpe) 32194.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 29180.7 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 HF/Def2TZVPP

A	B	C
0.12590	0.04095	0.03108

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.489	0.790	0.746
C2	1.697	-0.136	-0.136
C3	0.201	-0.048	-0.062
O4	2.225	-0.950	-0.821
C5	-0.458	1.141	-0.320
C6	-0.532	-1.177	0.254
C7	-1.836	1.198	-0.271
C8	-1.909	-1.113	0.327
C9	-2.562	0.073	0.061
H10	3.548	0.627	0.611
H11	2.255	1.824	0.524
H12	2.224	0.618	1.783
H13	0.098	2.020	-0.579
H14	-0.025	-2.102	0.436
H15	-2.341	2.118	-0.487
H16	-2.470	-1.991	0.579
H17	-3.632	0.119	0.109

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5038	2.5681	2.3560	3.1545	3.6392	4.4619	4.8106	5.1478	1.0795	1.0830	1.0839	2.9983	3.8448	5.1590	5.6882	6.1905
C2	1.5038		1.5011	1.1877	2.5124	2.4916	3.7790	3.7646	4.2690	2.1363	2.1413	2.1272	2.7208	2.6758	4.6379	4.6172	5.3406
C3	2.5681	1.5011		2.3425	1.3841	1.3824	2.3966	2.3947	2.7680	3.4806	2.8403	2.8182	2.1342	2.1256	3.3663	3.3640	3.8396
O4	2.3560	1.1877	2.3425		3.4387	2.9685	4.6269	4.2933	4.9740	2.5070	3.0824	3.0391	3.6610	2.8235	5.5111	5.0090	6.0258
C5	3.1545	2.5124	1.3841	3.4387		2.3892	1.3795	2.7576	2.3900	4.1455	2.9223	3.4484	1.0716	3.3586	2.1273	3.8292	3.3611
C6	3.6392	2.4916	1.3824	2.9685	2.3892		2.7592	1.3795	2.3910	4.4756	4.1043	3.6274	3.3630	1.0712	3.8309	2.1265	3.3623
C7	4.4619	3.7790	2.3966	4.6269	1.3795	2.7592		2.3882	1.3796	5.4856	4.2138	4.5864	2.1235	3.8302	1.0717	3.3600	2.1287
C8	4.8106	3.7646	2.3947	4.2933	2.7576	1.3795	2.3882		1.3799	5.7344	5.0988	4.7113	3.8291	2.1304	3.3602	1.0717	2.1297
C9	5.1478	4.2690	2.7680	4.9740	2.3900	2.3910	1.3796	1.3799		6.1596	5.1459	5.1153	3.3578	3.3628	2.1291	2.1292	1.0717
H10	1.0795	2.1363	3.4806	2.5070	4.1455	4.4756	5.4856	5.7344	6.1596		1.7646	1.7677	3.9070	4.4990	6.1733	6.5626	7.2149
H11	1.0830	2.1413	2.8403	3.0824	2.9223	4.1043	4.2138	5.0988	5.1459	1.7646		1.7432	2.4307	4.5405	4.7145	6.0724	6.1420
H12	1.0839	2.1272	2.8182	3.0391	3.4484	3.6274	4.5864	4.7113	5.1153	1.7677	1.7432		3.4734	3.7775	5.3139	5.5034	6.1104
H13	2.9983	2.7208	2.1342	3.6610	1.0716	3.3630	2.1235	3.8291	3.3578	3.9070	2.4307	3.4734		4.2471	2.4421	4.9008	4.2417
H14	3.8448	2.6758	2.1256	2.8235	3.3586	1.0712	3.8302	2.1304	3.3628	4.4990	4.5405	3.7775	4.2471		4.9018	2.4520	4.2487
H15	5.1590	4.6379	3.3663	5.5111	2.1273	3.8309	1.0717	3.3602	2.1291	6.1733	4.7145	5.3139	2.4421	4.9018		4.2466	2.4528
H16	5.6882	4.6172	3.3640	5.0090	3.8292	2.1265	3.3600	1.0717	2.1292	6.5626	6.0724	5.5034	4.9008	2.4520	4.2466		2.4539
H17	6.1905	5.3406	3.8396	6.0258	3.3611	3.3623	2.1287	2.1297	1.0717	7.2149	6.1420	6.1104	4.2417	4.2487	2.4528	2.4539

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.436	C1	C2	O4	121.730
C2	C1	H10	110.502	C2	C1	H11	110.685
C2	C1	H12	109.512	C2	C3	C5	121.050
C2	C3	C6	119.495	C3	C2	O4	120.747
C3	C5	C7	120.269	C3	C5	H13	120.171
C3	C6	C8	120.231	C3	C6	H14	119.530
C5	C3	C6	119.451	C5	C7	C9	120.042
C5	C7	H15	119.895	C6	C8	C9	120.116
C6	C8	H16	119.831	C7	C5	H13	119.549
C7	C9	C8	119.875	C7	C9	H17	120.030
C8	C6	H14	120.238	C8	C9	H17	120.095
C9	C7	H15	120.062	C9	C8	H16	120.049
H10	C1	H11	109.366	H10	C1	H12	109.594
H11	C1	H12	107.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	0.374
3	C	-0.050
4	O	-0.430
5	C	-0.106
6	C	-0.069
7	C	-0.123
8	C	-0.099
9	C	-0.063
10	H	0.114
11	H	0.071
12	H	0.071
13	H	0.092
14	H	0.128
15	H	0.098
16	H	0.100
17	H	0.099

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

	x	y	z	Total
	-1.871	2.647	0.003	3.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.377	7.072	0.007
y	7.072	-51.177	-0.009
z	0.007	-0.009	-56.103

Traceless
	x	y	z
x	2.264	7.072	0.007
y	7.072	2.563	-0.009
z	0.007	-0.009	-4.826

Polar
3z²-r²	-9.653
x²-y²	-0.199
xy	7.072
xz	0.007
yz	-0.009

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

	x	y	z
x	16.852	-0.189	-0.000
y	-0.189	14.147	-0.001
z	-0.000	-0.001	8.003

<r²> (average value of r²) Å²

<r²>	342.046
(<r²>)^1/2	18.494

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-382.618683
Energy at 298.15K	-382.627518
HF Energy	-382.618683
Nuclear repulsion energy	404.543038

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3056	3.85
2	A'	3360	3046	10.62
3	A'	3346	3033	23.93
4	A'	3334	3022	11.25
5	A'	3320	3010	0.15
6	A'	3285	2977	18.44
7	A'	3177	2880	4.37
8	A'	1952	1769	284.18
9	A'	1785	1618	17.43
10	A'	1761	1596	7.28
11	A'	1653	1498	0.49
12	A'	1598	1449	20.74
13	A'	1590	1441	9.59
14	A'	1523	1380	42.30
15	A'	1462	1325	5.39
16	A'	1378	1249	171.94
17	A'	1333	1209	3.12
18	A'	1290	1169	10.39
19	A'	1211	1098	6.90
20	A'	1184	1073	3.72
21	A'	1166	1057	0.21
22	A'	1116	1011	2.81
23	A'	1086	985	0.65
24	A'	1035	938	29.99
25	A'	791	717	0.91
26	A'	675	612	1.03
27	A'	641	581	36.59
28	A'	494	448	1.25
29	A'	388	352	0.85
30	A'	234	212	5.77
31	A"	3234	2931	13.71
32	A"	1602	1452	9.51
33	A"	1152	1044	0.87
34	A"	1129	1024	0.17
35	A"	1115	1010	0.23
36	A"	1057	958	2.46
37	A"	957	868	0.15
38	A"	851	772	47.43
39	A"	764	692	41.10
40	A"	657	596	17.22
41	A"	472	427	0.15
42	A"	453	411	0.00
43	A"	183	166	0.01
44	A"	169	153	0.01
45	A"	55	50	4.34

Unscaled Zero Point Vibrational Energy (zpe) 32194.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 29181.0 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 HF/Def2TZVPP

A	B	C
0.12592	0.04095	0.03108

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.737	2.134	0.000
C2	0.298	1.676	0.000
C3	0.000	0.207	0.000
O4	-0.586	2.472	0.000
C5	0.999	-0.753	0.000
C6	-1.328	-0.200	0.000
C7	0.681	-2.097	0.000
C8	-1.647	-1.540	0.000
C9	-0.642	-2.491	0.000
H10	1.755	3.212	0.000
H11	2.256	1.764	0.876
H12	2.256	1.764	-0.876
H13	2.031	-0.464	0.000
H14	-2.096	0.546	0.000
H15	1.462	-2.832	0.000
H16	-2.675	-1.845	0.000
H17	-0.890	-3.535	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5102	2.5947	2.3473	2.9797	3.8526	4.3614	4.9951	5.2008	1.0783	1.0833	1.0833	2.6148	4.1487	4.9738	5.9418	6.2481
C2	1.5102		1.4994	1.1893	2.5281	2.4827	3.7929	3.7585	4.2716	2.1172	2.1469	2.1469	2.7540	2.6470	4.6561	4.6088	5.3447
C3	2.5947	1.4994		2.3401	1.3852	1.3887	2.4024	2.4007	2.7728	3.4805	2.8777	2.8777	2.1388	2.1229	3.3721	3.3717	3.8459
O4	2.3473	1.1893	2.3401		3.5934	2.7736	4.7418	4.1501	4.9634	2.4549	3.0570	3.0570	3.9331	2.4476	5.6858	4.7966	6.0147
C5	2.9797	2.5281	1.3852	3.5934		2.3916	1.3819	2.7609	2.3903	4.0364	2.9460	2.9460	1.0714	3.3562	2.1302	3.8335	3.3629
C6	3.8526	2.4827	1.3887	2.7736	2.3916		2.7626	1.3772	2.3911	4.5988	4.1795	4.1795	3.3691	1.0706	3.8352	2.1265	3.3631
C7	4.3614	3.7929	2.4024	4.7418	1.3819	2.7626		2.3934	1.3794	5.4173	4.2612	4.2612	2.1193	3.8331	1.0726	3.3653	2.1290
C8	4.9951	3.7585	2.4007	4.1501	2.7609	1.3772	2.3934		1.3839	5.8445	5.1880	5.1880	3.8322	2.1334	3.3669	1.0727	2.1336
C9	5.2008	4.2716	2.7728	4.9634	2.3903	2.3911	1.3794	1.3839		6.1862	5.2216	5.2216	3.3542	3.3668	2.1311	2.1337	1.0731
H10	1.0783	2.1172	3.4805	2.4549	4.0364	4.5988	5.4173	5.8445	6.1862		1.7654	1.7654	3.6868	4.6837	6.0514	6.7236	7.2470
H11	1.0833	2.1469	2.8777	3.0570	2.9460	4.1795	4.2612	5.1880	5.2216	1.7654		1.7513	2.4043	4.6030	4.7453	6.1734	6.2241
H12	1.0833	2.1469	2.8777	3.0570	2.9460	4.1795	4.2612	5.1880	5.2216	1.7654	1.7513		2.4043	4.6030	4.7453	6.1734	6.2241
H13	2.6148	2.7540	2.1388	3.9331	1.0714	3.3691	2.1193	3.8322	3.3542	3.6868	2.4043	2.4043		4.2484	2.4353	4.9048	4.2381
H14	4.1487	2.6470	2.1229	2.4476	3.3562	1.0706	3.8331	2.1334	3.3668	4.6837	4.6030	4.6030	4.2484		4.9057	2.4604	4.2549
H15	4.9738	4.6561	3.3721	5.6858	2.1302	3.8352	1.0726	3.3669	2.1311	6.0514	4.7453	4.7453	2.4353	4.9057		4.2534	2.4548
H16	5.9418	4.6088	3.3717	4.7966	3.8335	2.1265	3.3653	1.0727	2.1337	6.7236	6.1734	6.1734	4.9048	2.4604	4.2534		2.4579
H17	6.2481	5.3447	3.8459	6.0147	3.3629	3.3631	2.1290	2.1336	1.0731	7.2470	6.2241	6.2241	4.2381	4.2549	2.4548	2.4579

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.109	C1	C2	O4	120.336
C2	C1	H10	108.603	C2	C1	H11	110.667
C2	C1	H12	110.667	C2	C3	C5	122.379
C2	C3	C6	118.498	C3	C2	O4	120.555
C3	C5	C7	120.502	C3	C5	H13	120.535
C3	C6	C8	120.448	C3	C6	H14	118.784
C5	C3	C6	119.123	C5	C7	C9	119.907
C5	C7	H15	119.894	C6	C8	C9	119.996
C6	C8	H16	119.949	C7	C5	H13	118.963
C7	C9	C8	120.024	C7	C9	H17	119.959
C8	C6	H14	120.767	C8	C9	H17	120.017
C9	C7	H15	120.199	C9	C8	H16	120.056
H10	C1	H11	109.509	H10	C1	H12	109.509
H11	C1	H12	107.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	0.374
3	C	-0.050
4	O	-0.430
5	C	-0.106
6	C	-0.069
7	C	-0.123
8	C	-0.099
9	C	-0.062
10	H	0.114
11	H	0.071
12	H	0.071
13	H	0.092
14	H	0.128
15	H	0.098
16	H	0.100
17	H	0.099

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

	x	y	z	Total
	1.985	-2.564	0.000	3.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.242	5.812	0.000
y	5.812	-55.309	0.000
z	0.000	0.000	-56.102

Traceless
	x	y	z
x	8.464	5.812	0.000
y	5.812	-3.637	0.000
z	0.000	0.000	-4.827

Polar
3z²-r²	-9.654
x²-y²	8.067
xy	5.812
xz	0.000
yz	0.000

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

	x	y	z
x	14.271	0.599	0.000
y	0.599	16.728	0.000
z	0.000	0.000	8.002

<r²> (average value of r²) Å²

<r²>	342.036
(<r²>)^1/2	18.494

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)