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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-384.788396
Energy at 298.15K	-384.796791
HF Energy	-384.788396
Nuclear repulsion energy	401.396549

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3095	6.41
2	A	3243	3090	14.54
3	A	3229	3076	17.52
4	A	3220	3068	0.95
5	A	3212	3060	2.94
6	A	3189	3038	9.72
7	A	3144	2995	6.82
8	A	3067	2922	2.77
9	A	1815	1729	222.05
10	A	1685	1605	20.03
11	A	1663	1585	6.17
12	A	1544	1471	1.22
13	A	1499	1428	19.25
14	A	1491	1421	13.86
15	A	1479	1409	10.41
16	A	1403	1336	69.92
17	A	1366	1301	3.77
18	A	1346	1282	5.43
19	A	1295	1234	164.64
20	A	1211	1154	17.39
21	A	1193	1136	0.96
22	A	1119	1066	5.95
23	A	1107	1054	2.29
24	A	1058	1008	8.45
25	A	1052	1002	0.81
26	A	1028	979	0.11
27	A	1025	977	0.77
28	A	1009	961	0.05
29	A	973	927	23.06
30	A	957	912	3.24
31	A	875	833	0.45
32	A	777	740	41.51
33	A	751	715	1.00
34	A	706	672	43.76
35	A	635	605	0.95
36	A	605	576	14.05
37	A	601	573	25.99
38	A	470	448	1.00
39	A	432	411	0.28
40	A	415	396	0.04
41	A	370	353	0.57
42	A	223	213	5.46
43	A	164	156	0.13
44	A	152	145	0.02
45	A	63	60	4.16

Unscaled Zero Point Vibrational Energy (zpe) 30554.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 29106.6 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 wB97X-D/cc-pVDZ

A	B	C
0.12332	0.04058	0.03071

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.483	0.855	0.699
C2	1.708	-0.141	-0.129
C3	0.208	-0.052	-0.059
O4	2.253	-1.026	-0.759
C5	-0.452	1.152	-0.318
C6	-0.535	-1.193	0.253
C7	-1.842	1.212	-0.274
C8	-1.924	-1.125	0.321
C9	-2.579	0.076	0.055
H10	3.557	0.691	0.591
H11	2.243	1.881	0.398
H12	2.201	0.759	1.753
H13	0.117	2.041	-0.574
H14	-0.023	-2.132	0.435
H15	-2.350	2.146	-0.491
H16	-2.496	-2.012	0.571
H17	-3.663	0.127	0.100

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5097	2.5640	2.3909	3.1202	3.6745	4.4480	4.8465	5.1625	1.0913	1.0953	1.0954	2.9365	3.9075	5.1425	5.7473	6.2176
C2	1.5097		1.5044	1.2149	2.5246	2.5068	3.8024	3.7899	4.2969	2.1516	2.1569	2.1440	2.7368	2.6973	4.6726	4.6546	5.3820
C3	2.5640	1.5044		2.3705	1.3978	1.3963	2.4185	2.4166	2.7926	3.4914	2.8437	2.8132	2.1579	2.1494	3.4007	3.3984	3.8777
O4	2.3909	1.2149	2.3705		3.5006	2.9705	4.6919	4.3154	5.0225	2.5439	3.1287	3.0821	3.7419	2.7972	5.5966	5.0290	6.0873
C5	3.1202	2.5246	1.3978	3.5006		2.4149	1.3925	2.7857	2.4132	4.1362	2.8816	3.3883	1.0860	3.3964	2.1499	3.8709	3.3963
C6	3.6745	2.5068	1.3963	2.9705	2.4149		2.7874	1.3924	2.4142	4.5172	4.1452	3.6807	3.4010	1.0852	3.8725	2.1489	3.3976
C7	4.4480	3.8024	2.4185	4.6919	1.3925	2.7874		2.4126	1.3934	5.4929	4.1938	4.5459	2.1488	3.8724	1.0851	3.3969	2.1519
C8	4.8465	3.7899	2.4166	4.3154	2.7857	1.3924	2.4126		1.3935	5.7802	5.1383	4.7562	3.8717	2.1550	3.3968	1.0852	2.1530
C9	5.1625	4.2969	2.7926	5.0225	2.4132	2.4142	1.3934	1.3935		6.1902	5.1602	5.1192	3.3953	3.3996	2.1529	2.1531	1.0851
H10	1.0913	2.1516	3.4914	2.5439	4.1362	4.5172	5.4929	5.7802	6.1902		1.7832	1.7862	3.8744	4.5608	6.1793	6.6289	7.2579
H11	1.0953	2.1569	2.8437	3.1287	2.8816	4.1452	4.1938	5.1383	5.1602	1.7832		1.7588	2.3427	4.6077	4.6859	6.1352	6.1674
H12	1.0954	2.1440	2.8132	3.0821	3.3883	3.6807	4.5459	4.7562	5.1192	1.7862	1.7588		3.3761	3.8781	5.2608	5.5806	6.1250
H13	2.9365	2.7368	2.1579	3.7419	1.0860	3.4010	2.1488	3.8717	3.3953	3.8744	2.3427	3.3761		4.2953	2.4712	4.9569	4.2902
H14	3.9075	2.6973	2.1494	2.7972	3.3964	1.0852	3.8724	2.1550	3.3996	4.5608	4.6077	3.8781	4.2953		4.9574	2.4801	4.2967
H15	5.1425	4.6726	3.4007	5.5966	2.1499	3.8725	1.0851	3.3968	2.1529	6.1793	4.6859	5.2608	2.4712	4.9574		4.2946	2.4798
H16	5.7473	4.6546	3.3984	5.0290	3.8709	2.1489	3.3969	1.0852	2.1531	6.6289	6.1352	5.5806	4.9569	2.4801	4.2946		2.4816
H17	6.2176	5.3820	3.8777	6.0873	3.3963	3.3976	2.1519	2.1530	1.0851	7.2579	6.1674	6.1250	4.2902	4.2967	2.4798	2.4816

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.573	C1	C2	O4	122.323
C2	C1	H10	110.600	C2	C1	H11	110.785
C2	C1	H12	109.755	C2	C3	C5	120.850
C2	C3	C6	119.536	C3	C2	O4	120.953
C3	C5	C7	120.165	C3	C5	H13	120.114
C3	C6	C8	120.121	C3	C6	H14	119.515
C5	C3	C6	119.609	C5	C7	C9	120.040
C5	C7	H15	119.871	C6	C8	C9	120.124
C6	C8	H16	119.781	C7	C5	H13	119.710
C7	C9	C8	119.924	C7	C9	H17	119.990
C8	C6	H14	120.363	C8	C9	H17	120.086
C9	C7	H15	120.088	C9	C8	H16	120.091
H10	C1	H11	109.275	H10	C1	H12	109.542
H11	C1	H12	106.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	0.037
3	C	0.633
4	O	-0.422
5	C	-0.775
6	C	0.349
7	C	-0.359
8	C	-0.215
9	C	-0.149
10	H	0.200
11	H	0.179
12	H	0.179
13	H	0.150
14	H	0.186
15	H	0.158
16	H	0.161
17	H	0.160

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

	x	y	z	Total
	-1.936	2.614	-0.000	3.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.035	7.047	-0.000
y	7.047	-50.693	-0.000
z	-0.000	-0.000	-55.701

Traceless
	x	y	z
x	2.161	7.047	-0.000
y	7.047	2.675	-0.000
z	-0.000	-0.000	-4.837

Polar
3z²-r²	-9.674
x²-y²	-0.343
xy	7.047
xz	-0.000
yz	-0.000

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

	x	y	z
x	17.976	-0.317	0.000
y	-0.317	14.894	-0.000
z	0.000	-0.000	8.098

<r²> (average value of r²) Å²

<r²>	345.524
(<r²>)^1/2	18.588

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-384.788363
Energy at 298.15K	-384.796692
HF Energy	-384.788363
Nuclear repulsion energy	401.416125

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3098	4.67
2	A'	3243	3089	14.80
3	A'	3229	3076	20.32
4	A'	3222	3069	1.85
5	A'	3212	3060	1.36
6	A'	3200	3048	9.85
7	A'	3073	2927	2.83
8	A'	1813	1727	222.15
9	A'	1685	1605	19.62
10	A'	1665	1586	6.27
11	A'	1548	1474	0.77
12	A'	1499	1428	19.02
13	A'	1477	1407	10.57
14	A'	1398	1332	74.25
15	A'	1373	1307	2.24
16	A'	1351	1287	3.94
17	A'	1297	1236	172.72
18	A'	1223	1165	9.31
19	A'	1195	1138	0.63
20	A'	1128	1075	5.45
21	A'	1106	1054	4.43
22	A'	1062	1012	6.71
23	A'	1025	976	0.89
24	A'	966	920	20.99
25	A'	749	714	0.97
26	A'	635	605	1.04
27	A'	599	571	26.57
28	A'	468	446	0.76
29	A'	372	355	0.59
30	A'	230	219	5.56
31	A"	3149	2999	6.90
32	A"	1482	1412	13.87
33	A"	1051	1001	0.61
34	A"	1026	977	0.33
35	A"	1014	966	0.77
36	A"	954	909	2.62
37	A"	872	831	0.01
38	A"	777	740	41.78
39	A"	705	671	43.77
40	A"	602	573	13.78
41	A"	429	408	0.29
42	A"	415	395	0.00
43	A"	153	146	0.03
44	A"	135	129	0.38
45	A"	51	48	3.89

Unscaled Zero Point Vibrational Energy (zpe) 30553.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 29104.8 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 wB97X-D/cc-pVDZ

A	B	C
0.12334	0.04058	0.03071

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.741	2.135	0.000
C2	0.291	1.688	0.000
C3	0.000	0.212	0.000
O4	-0.612	2.500	0.000
C5	1.015	-0.750	0.000
C6	-1.337	-0.203	0.000
C7	0.700	-2.108	0.000
C8	-1.653	-1.557	0.000
C9	-0.634	-2.512	0.000
H10	1.768	3.225	0.000
H11	2.264	1.756	0.884
H12	2.264	1.756	-0.884
H13	2.059	-0.449	0.000
H14	-2.116	0.554	0.000
H15	1.494	-2.848	0.000
H16	-2.692	-1.871	0.000
H17	-0.880	-3.570	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5172	2.5937	2.3815	2.9744	3.8651	4.3683	5.0143	5.2183	1.0901	1.0948	1.0948	2.6030	4.1680	4.9887	5.9745	6.2777
C2	1.5172		1.5045	1.2145	2.5434	2.4953	3.8178	3.7825	4.3006	2.1314	2.1633	2.1633	2.7734	2.6605	4.6928	4.6437	5.3867
C3	2.5937	1.5045		2.3685	1.3987	1.4002	2.4230	2.4208	2.7967	3.4930	2.8796	2.8796	2.1623	2.1432	3.4052	3.4038	3.8829
O4	2.3815	1.2145	2.3685		3.6347	2.7983	4.7909	4.1880	5.0119	2.4884	3.0999	3.0999	3.9788	2.4592	5.7477	4.8403	6.0757
C5	2.9744	2.5434	1.3987	3.6347		2.4155	1.3940	2.7874	2.4135	4.0450	2.9362	2.9362	1.0860	3.3917	2.1519	3.8732	3.3977
C6	3.8651	2.4953	1.4002	2.7983	2.4155		2.7890	1.3903	2.4139	4.6249	4.1940	4.1940	3.4051	1.0855	3.8748	2.1489	3.3981
C7	4.3683	3.8178	2.4230	4.7909	1.3940	2.7890		2.4161	1.3936	5.4381	4.2612	4.2612	2.1445	3.8744	1.0857	3.4001	2.1524
C8	5.0143	3.7825	2.4208	4.1880	2.7874	1.3903	2.4161		1.3965	5.8790	5.2056	5.2056	3.8734	2.1608	3.4013	1.0858	2.1563
C9	5.2183	4.3006	2.7967	5.0119	2.4135	2.4139	1.3936	1.3965		6.2190	5.2342	5.2342	3.3922	3.4051	2.1543	2.1557	1.0862
H10	1.0901	2.1314	3.4930	2.4884	4.0450	4.6249	5.4381	5.8790	6.2190		1.7842	1.7842	3.6847	4.7135	6.0785	6.7717	7.2921
H11	1.0948	2.1633	2.8796	3.0999	2.9362	4.1940	4.2612	5.2056	5.2342	1.7842		1.7681	2.3844	4.6271	4.7510	6.2049	6.2476
H12	1.0948	2.1633	2.8796	3.0999	2.9362	4.1940	4.2612	5.2056	5.2342	1.7842	1.7681		2.3844	4.6271	4.7510	6.2049	6.2476
H13	2.6030	2.7734	2.1623	3.9788	1.0860	3.4051	2.1445	3.8734	3.3922	3.6847	2.3844	2.3844		4.2933	2.4647	4.9592	4.2868
H14	4.1680	2.6605	2.1432	2.4592	3.3917	1.0855	3.8744	2.1608	3.4051	4.7135	4.6271	4.6271	4.2933		4.9600	2.4922	4.3049
H15	4.9887	4.6928	3.4052	5.7477	2.1519	3.8748	1.0857	3.4013	2.1543	6.0785	4.7510	4.7510	2.4647	4.9600		4.2987	2.4812
H16	5.9745	4.6437	3.4038	4.8403	3.8732	2.1489	3.4001	1.0858	2.1557	6.7717	6.2049	6.2049	4.9592	2.4922	4.2987		2.4842
H17	6.2777	5.3867	3.8829	6.0757	3.3977	3.3981	2.1524	2.1563	1.0862	7.2921	6.2476	6.2476	4.2868	4.3049	2.4812	2.4842

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.265	C1	C2	O4	120.933
C2	C1	H10	108.551	C2	C1	H11	110.792
C2	C1	H12	110.792	C2	C3	C5	122.304
C2	C3	C6	118.378	C3	C2	O4	120.802
C3	C5	C7	120.366	C3	C5	H13	120.453
C3	C6	C8	120.339	C3	C6	H14	118.582
C5	C3	C6	119.318	C5	C7	C9	119.946
C5	C7	H15	119.894	C6	C8	C9	120.044
C6	C8	H16	119.916	C7	C5	H13	119.181
C7	C9	C8	119.987	C7	C9	H17	119.946
C8	C6	H14	121.079	C8	C9	H17	120.067
C9	C7	H15	120.159	C9	C8	H16	120.040
H10	C1	H11	109.493	H10	C1	H12	109.493
H11	C1	H12	107.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	C	0.035
3	C	0.637
4	O	-0.422
5	C	-0.777
6	C	0.349
7	C	-0.360
8	C	-0.214
9	C	-0.149
10	H	0.200
11	H	0.179
12	H	0.179
13	H	0.150
14	H	0.186
15	H	0.158
16	H	0.161
17	H	0.160

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

	x	y	z	Total
	1.981	-2.579	0.000	3.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.006	5.894	0.000
y	5.894	-54.728	0.000
z	0.000	0.000	-55.698

Traceless
	x	y	z
x	8.207	5.894	0.000
y	5.894	-3.376	0.000
z	0.000	0.000	-4.831

Polar
3z²-r²	-9.663
x²-y²	7.722
xy	5.894
xz	0.000
yz	0.000

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

	x	y	z
x	14.962	0.542	0.000
y	0.542	17.908	0.000
z	0.000	0.000	8.098

<r²> (average value of r²) Å²

<r²>	345.494
(<r²>)^1/2	18.587

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)