CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-384.753109
Energy at 298.15K	-384.761538
HF Energy	-384.753109
Nuclear repulsion energy	402.701992

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3072	7.48
2	A'	3221	3068	11.12
3	A'	3214	3061	3.35
4	A'	3205	3052	5.33
5	A'	3191	3039	1.21
6	A'	3182	3030	6.82
7	A'	3061	2915	1.17
8	A'	1850	1762	173.86
9	A'	1681	1601	13.58
10	A'	1664	1585	7.10
11	A'	1537	1464	1.48
12	A'	1491	1420	20.42
13	A'	1471	1401	6.20
14	A'	1385	1319	75.70
15	A'	1350	1285	2.89
16	A'	1334	1271	1.47
17	A'	1301	1240	148.38
18	A'	1202	1145	9.98
19	A'	1178	1122	0.57
20	A'	1117	1064	7.63
21	A'	1102	1050	2.14
22	A'	1061	1011	4.65
23	A'	1016	967	0.72
24	A'	964	918	19.35
25	A'	747	711	1.21
26	A'	624	595	1.08
27	A'	598	569	26.95
28	A'	464	442	0.62
29	A'	369	351	0.85
30	A'	227	216	5.05
31	A"	3140	2990	3.60
32	A"	1480	1409	9.37
33	A"	1052	1002	0.57
34	A"	1029	980	0.37
35	A"	998	950	0.05
36	A"	964	918	2.01
37	A"	886	843	0.33
38	A"	792	754	28.22
39	A"	720	685	26.39
40	A"	604	575	10.07
41	A"	433	413	0.02
42	A"	413	393	0.05
43	A"	200	190	0.27
44	A"	157	150	0.02
45	A"	62	59	3.01

Unscaled Zero Point Vibrational Energy (zpe) 30479.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 29028.5 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(2df,p)

A	B	C
0.12389	0.04090	0.03092

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	2.131	0.000
C2	0.280	1.684	0.000
C3	0.000	0.211	0.000
O4	-0.623	2.483	0.000
C5	1.017	-0.741	0.000
C6	-1.331	-0.204	0.000
C7	0.707	-2.096	0.000
C8	-1.641	-1.555	0.000
C9	-0.622	-2.503	0.000
H10	1.752	3.219	0.000
H11	2.250	1.750	0.882
H12	2.250	1.750	-0.882
H13	2.056	-0.431	0.000
H14	-2.108	0.553	0.000
H15	1.503	-2.832	0.000
H16	-2.678	-1.873	0.000
H17	-0.864	-3.560	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5153	2.5827	2.3767	2.9585	3.8485	4.3485	4.9936	5.1954	1.0887	1.0937	1.0937	2.5823	4.1473	4.9678	5.9531	6.2534
C2	1.5153		1.4993	1.2055	2.5345	2.4823	3.8042	3.7659	4.2831	2.1267	2.1594	2.1594	2.7618	2.6418	4.6787	4.6259	5.3676
C3	2.5827	1.4993		2.3560	1.3928	1.3947	2.4131	2.4110	2.7845	3.4809	2.8647	2.8647	2.1541	2.1350	3.3940	3.3932	3.8691
O4	2.3767	1.2055	2.3560		3.6171	2.7795	4.7686	4.1648	4.9865	2.4856	3.0929	3.0929	3.9582	2.4356	5.7245	4.8166	6.0485
C5	2.9585	2.5345	1.3928	3.6171		2.4086	1.3901	2.7798	2.4059	4.0279	2.9160	2.9160	1.0851	3.3814	2.1468	3.8640	3.3888
C6	3.8485	2.4823	1.3947	2.7795	2.4086		2.7810	1.3858	2.4060	4.6071	4.1737	4.1737	3.3953	1.0841	3.8650	2.1441	3.3885
C7	4.3485	3.8042	2.4131	4.7686	1.3901	2.7810		2.4098	1.3893	5.4171	4.2367	4.2367	2.1437	3.8649	1.0841	3.3922	2.1472
C8	4.9936	3.7659	2.4110	4.1648	2.7798	1.3858	2.4098		1.3926	5.8571	5.1806	5.1806	3.8649	2.1586	3.3938	1.0842	2.1509
C9	5.1954	4.2831	2.7845	4.9865	2.4059	2.4060	1.3893	1.3926		6.1949	5.2066	5.2066	3.3862	3.3980	2.1497	2.1510	1.0846
H10	1.0887	2.1267	3.4809	2.4856	4.0279	4.6071	5.4171	5.8571	6.1949		1.7849	1.7849	3.6625	4.6908	6.0563	6.7490	7.2666
H11	1.0937	2.1594	2.8647	3.0929	2.9160	4.1737	4.2367	5.1806	5.2066	1.7849		1.7649	2.3601	4.6039	4.7253	6.1791	6.2184
H12	1.0937	2.1594	2.8647	3.0929	2.9160	4.1737	4.2367	5.1806	5.2066	1.7849	1.7649		2.3601	4.6039	4.7253	6.1791	6.2184
H13	2.5823	2.7618	2.1541	3.9582	1.0851	3.3953	2.1437	3.8649	3.3862	3.6625	2.3601	2.3601		4.2784	2.4644	4.9491	4.2805
H14	4.1473	2.6418	2.1350	2.4356	3.3814	1.0841	3.8649	2.1586	3.3980	4.6908	4.6039	4.6039	4.2784		4.9489	2.4916	4.2970
H15	4.9678	4.6787	3.3940	5.7245	2.1468	3.8650	1.0841	3.3938	2.1497	6.0563	4.7253	4.7253	2.4644	4.9489		4.2896	2.4762
H16	5.9531	4.6259	3.3932	4.8166	3.8640	2.1441	3.3922	1.0842	2.1510	6.7490	6.1791	6.1791	4.9491	2.4916	4.2896		2.4779
H17	6.2534	5.3676	3.8691	6.0485	3.3888	3.3885	2.1472	2.1509	1.0846	7.2666	6.2184	6.2184	4.2805	4.2970	2.4762	2.4779

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.901	C1	C2	O4	121.322
C2	C1	H10	108.399	C2	C1	H11	110.679
C2	C1	H12	110.679	C2	C3	C5	122.369
C2	C3	C6	118.082	C3	C2	O4	120.777
C3	C5	C7	120.251	C3	C5	H13	120.249
C3	C6	C8	120.252	C3	C6	H14	118.389
C5	C3	C6	119.548	C5	C7	C9	119.908
C5	C7	H15	119.873	C6	C8	C9	119.988
C6	C8	H16	119.967	C7	C5	H13	119.501
C7	C9	C8	120.053	C7	C9	H17	119.938
C8	C6	H14	121.359	C8	C9	H17	120.009
C9	C7	H15	120.219	C9	C8	H16	120.045
H10	C1	H11	109.745	H10	C1	H12	109.745
H11	C1	H12	107.588

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.524
2	C	0.367
3	C	0.119
4	O	-0.338
5	C	-0.210
6	C	-0.174
7	C	-0.122
8	C	-0.127
9	C	-0.131
10	H	0.161
11	H	0.156
12	H	0.156
13	H	0.122
14	H	0.156
15	H	0.128
16	H	0.131
17	H	0.130

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

	x	y	z	Total
	1.754	-2.221	0.000	2.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.881	5.106	0.000
y	5.106	-52.935	0.000
z	0.000	0.000	-54.197

Traceless
	x	y	z
x	6.686	5.106	0.000
y	5.106	-2.396	0.000
z	0.000	0.000	-4.289

Polar
3z²-r²	-8.579
x²-y²	6.054
xy	5.106
xz	0.000
yz	0.000

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

	x	y	z
x	13.891	0.663	0.000
y	0.663	16.677	0.000
z	0.000	0.000	6.151

<r²> (average value of r²) Å²

<r²>	342.654
(<r²>)^1/2	18.511

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: M06-2X/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)