CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-384.732528
Energy at 298.15K	-384.740904
HF Energy	-384.732528
Nuclear repulsion energy	401.906457

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3074	9.43
2	A'	3229	3068	9.03
3	A'	3223	3063	7.68
4	A'	3214	3055	6.14
5	A'	3202	3043	0.87
6	A'	3194	3035	6.74
7	A'	3072	2920	1.32
8	A'	1854	1762	174.67
9	A'	1699	1615	14.92
10	A'	1680	1597	7.77
11	A'	1551	1474	2.24
12	A'	1504	1430	20.26
13	A'	1484	1410	6.38
14	A'	1400	1331	82.19
15	A'	1367	1299	3.67
16	A'	1343	1276	1.68
17	A'	1311	1246	151.14
18	A'	1207	1147	9.69
19	A'	1184	1125	0.53
20	A'	1122	1066	7.69
21	A'	1108	1053	2.38
22	A'	1066	1013	4.79
23	A'	1019	969	0.81
24	A'	971	923	16.43
25	A'	751	714	1.15
26	A'	628	597	1.16
27	A'	599	570	27.32
28	A'	466	443	0.81
29	A'	370	352	0.78
30	A'	226	215	5.12
31	A"	3149	2993	5.03
32	A"	1492	1418	10.91
33	A"	1049	997	0.84
34	A"	1030	978	0.23
35	A"	1005	955	0.03
36	A"	960	912	2.20
37	A"	878	835	0.38
38	A"	782	743	34.72
39	A"	711	676	27.01
40	A"	597	568	11.47
41	A"	430	409	0.02
42	A"	412	392	0.07
43	A"	183	174	0.37
44	A"	156	148	0.02
45	A"	60	57	3.31

Unscaled Zero Point Vibrational Energy (zpe) 30585.8 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 29068.7 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 M06-2X/6-31G**

A	B	C
0.12340	0.04074	0.03081

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	2.149	0.000
C2	0.271	1.688	0.000
C3	0.000	0.211	0.000
O4	-0.642	2.485	0.000
C5	1.025	-0.738	0.000
C6	-1.332	-0.213	0.000
C7	0.722	-2.098	0.000
C8	-1.635	-1.569	0.000
C9	-0.607	-2.513	0.000
H10	1.728	3.238	0.000
H11	2.243	1.775	0.883
H12	2.243	1.775	-0.883
H13	2.065	-0.421	0.000
H14	-2.114	0.540	0.000
H15	1.524	-2.830	0.000
H16	-2.671	-1.893	0.000
H17	-0.843	-3.573	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5167	2.5889	2.3816	2.9683	3.8566	4.3616	5.0055	5.2094	1.0891	1.0942	1.0942	2.5942	4.1547	4.9827	5.9656	6.2689
C2	1.5167		1.5022	1.2114	2.5405	2.4872	3.8128	3.7741	4.2926	2.1271	2.1621	2.1621	2.7692	2.6474	4.6886	4.6351	5.3785
C3	2.5889	1.5022		2.3627	1.3967	1.3982	2.4189	2.4169	2.7912	3.4858	2.8735	2.8735	2.1594	2.1398	3.4010	3.4003	3.8771
O4	2.3816	1.2114	2.3627		3.6280	2.7847	4.7811	4.1736	4.9983	2.4867	3.0988	3.0988	3.9713	2.4393	5.7387	4.8254	6.0615
C5	2.9683	2.5405	1.3967	3.6280		2.4154	1.3934	2.7873	2.4122	4.0374	2.9286	2.9286	1.0865	3.3897	2.1507	3.8728	3.3962
C6	3.8566	2.4872	1.3982	2.7847	2.4154		2.7882	1.3894	2.4121	4.6127	4.1849	4.1849	3.4036	1.0856	3.8735	2.1483	3.3958
C7	4.3616	3.8128	2.4189	4.7811	1.3934	2.7882		2.4159	1.3929	5.4298	4.2534	4.2534	2.1476	3.8735	1.0854	3.3995	2.1515
C8	5.0055	3.7741	2.4169	4.1736	2.7873	1.3894	2.4159		1.3960	5.8668	5.1962	5.1962	3.8737	2.1628	3.4010	1.0855	2.1551
C9	5.2094	4.2926	2.7912	4.9983	2.4122	2.4121	1.3929	1.3960		6.2077	5.2244	5.2244	3.3935	3.4052	2.1540	2.1551	1.0859
H10	1.0891	2.1271	3.4858	2.4867	4.0374	4.6127	5.4298	5.8668	6.2077		1.7847	1.7847	3.6751	4.6950	6.0715	6.7590	7.2808
H11	1.0942	2.1621	2.8735	3.0988	2.9286	4.1849	4.2534	5.1962	5.2244	1.7847		1.7667	2.3744	4.6139	4.7439	6.1953	6.2380
H12	1.0942	2.1621	2.8735	3.0988	2.9286	4.1849	4.2534	5.1962	5.2244	1.7847	1.7667		2.3744	4.6139	4.7439	6.1953	6.2380
H13	2.5942	2.7692	2.1594	3.9713	1.0865	3.4036	2.1476	3.8737	3.3935	3.6751	2.3744	2.3744		4.2883	2.4685	4.9593	4.2887
H14	4.1547	2.6474	2.1398	2.4393	3.3897	1.0856	3.8735	2.1628	3.4052	4.6950	4.6139	4.6139	4.2883		4.9588	2.4962	4.3053
H15	4.9827	4.6886	3.4010	5.7387	2.1507	3.8735	1.0854	3.4010	2.1540	6.0715	4.7439	4.7439	2.4685	4.9588		4.2979	2.4810
H16	5.9656	4.6351	3.4003	4.8254	3.8728	2.1483	3.3995	1.0855	2.1551	6.7590	6.1953	6.1953	4.9593	2.4962	4.2979		2.4826
H17	6.2689	5.3785	3.8771	6.0615	3.3962	3.3958	2.1515	2.1551	1.0859	7.2808	6.2380	6.2380	4.2887	4.3053	2.4810	2.4826

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.086	C1	C2	O4	121.209
C2	C1	H10	108.315	C2	C1	H11	110.767
C2	C1	H12	110.767	C2	C3	C5	122.373
C2	C3	C6	118.042	C3	C2	O4	120.705
C3	C5	C7	120.209	C3	C5	H13	120.313
C3	C6	C8	120.228	C3	C6	H14	118.435
C5	C3	C6	119.585	C5	C7	C9	119.930
C5	C7	H15	119.858	C6	C8	C9	119.995
C6	C8	H16	119.963	C7	C5	H13	119.478
C7	C9	C8	120.053	C7	C9	H17	119.936
C8	C6	H14	121.337	C8	C9	H17	120.011
C9	C7	H15	120.213	C9	C8	H16	120.042
H10	C1	H11	109.659	H10	C1	H12	109.659
H11	C1	H12	107.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.444
2	C	0.406
3	C	-0.003
4	O	-0.457
5	C	-0.138
6	C	-0.119
7	C	-0.127
8	C	-0.126
9	C	-0.112
10	H	0.161
11	H	0.149
12	H	0.149
13	H	0.120
14	H	0.157
15	H	0.127
16	H	0.130
17	H	0.128

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

	x	y	z	Total
	1.818	-2.282	0.000	2.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.787	5.306	0.000
y	5.306	-53.064	0.000
z	0.000	0.000	-54.591

Traceless
	x	y	z
x	7.041	5.306	0.000
y	5.306	-2.376	0.000
z	0.000	0.000	-4.666

Polar
3z²-r²	-9.332
x²-y²	6.278
xy	5.306
xz	0.000
yz	0.000

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

	x	y	z
x	13.625	0.520	0.000
y	0.520	16.334	0.000
z	0.000	0.000	5.374

<r²> (average value of r²) Å²

<r²>	343.927
(<r²>)^1/2	18.545

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: M06-2X/6-31G**

States and conformations

	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: M06-2X/6-31G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)