CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-384.982814
Energy at 298.15K	-384.991135
HF Energy	-384.982814
Nuclear repulsion energy	401.130941

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3098	6.62
2	A'	3195	3087	16.92
3	A'	3185	3078	30.79
4	A'	3175	3068	12.16
5	A'	3164	3057	0.07
6	A'	3147	3041	15.83
7	A'	3038	2936	3.60
8	A'	1763	1704	177.14
9	A'	1646	1591	21.22
10	A'	1627	1572	8.62
11	A'	1530	1478	0.28
12	A'	1488	1437	13.33
13	A'	1486	1436	18.53
14	A'	1400	1352	51.98
15	A'	1359	1313	2.25
16	A'	1340	1294	5.22
17	A'	1278	1235	184.69
18	A'	1206	1166	14.46
19	A'	1188	1148	0.54
20	A'	1110	1073	6.60
21	A'	1097	1060	1.01
22	A'	1048	1013	4.93
23	A'	1020	985	0.83
24	A'	960	928	34.88
25	A'	742	717	0.56
26	A'	634	613	1.05
27	A'	597	577	26.04
28	A'	466	450	0.61
29	A'	365	353	0.73
30	A'	218	210	4.82
31	A"	3093	2989	12.81
32	A"	1497	1446	11.64
33	A"	1056	1020	0.94
34	A"	1006	972	0.47
35	A"	981	948	0.38
36	A"	940	908	2.31
37	A"	860	831	0.25
38	A"	777	751	33.90
39	A"	707	683	44.93
40	A"	606	585	12.23
41	A"	431	416	0.33
42	A"	416	402	0.00
43	A"	166	161	0.20
44	A"	154	148	0.00
45	A"	63	60	3.21

Unscaled Zero Point Vibrational Energy (zpe) 30213.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 29194.8 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 B3LYP/6-311G*

A	B	C
0.12332	0.04046	0.03064

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.659	2.213	0.000
C2	0.232	1.695	0.000
C3	0.000	0.211	0.000
O4	-0.705	2.468	0.000
C5	1.045	-0.721	0.000
C6	-1.323	-0.250	0.000
C7	0.771	-2.087	0.000
C8	-1.596	-1.612	0.000
C9	-0.548	-2.534	0.000
H10	1.635	3.301	0.000
H11	2.207	1.866	0.881
H12	2.207	1.866	-0.881
H13	2.077	-0.390	0.000
H14	-2.121	0.483	0.000
H15	1.588	-2.802	0.000
H16	-2.625	-1.958	0.000
H17	-0.760	-3.598	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5188	2.5998	2.3783	2.9979	3.8682	4.3905	5.0225	5.2348	1.0887	1.0941	1.0941	2.6361	4.1572	5.0151	5.9792	6.2947
C2	1.5188		1.5012	1.2149	2.5491	2.4901	3.8198	3.7780	4.2996	2.1335	2.1701	2.1701	2.7841	2.6462	4.6964	4.6370	5.3849
C3	2.5998	1.5012		2.3644	1.4005	1.4015	2.4242	2.4232	2.7992	3.4960	2.8960	2.8960	2.1624	2.1384	3.4058	3.4053	3.8847
O4	2.3783	1.2149	2.3644		3.6380	2.7877	4.7883	4.1759	5.0042	2.4845	3.1021	3.1021	3.9888	2.4380	5.7470	4.8245	6.0665
C5	2.9979	2.5491	1.4005	3.6380		2.4145	1.3927	2.7871	2.4129	4.0657	2.9702	2.9702	1.0843	3.3872	2.1501	3.8723	3.3963
C6	3.8682	2.4901	1.4015	2.7877	2.4145		2.7857	1.3885	2.4114	4.6225	4.2096	4.2096	3.4034	1.0837	3.8709	2.1472	3.3949
C7	4.3905	3.8198	2.4242	4.7883	1.3927	2.7857		2.4147	1.3930	5.4570	4.2970	4.2970	2.1413	3.8693	1.0852	3.3984	2.1517
C8	5.0225	3.7780	2.4232	4.1759	2.7871	1.3885	2.4147		1.3959	5.8806	5.2287	5.2287	3.8713	2.1597	3.3992	1.0852	2.1552
C9	5.2348	4.2996	2.7992	5.0042	2.4129	2.4114	1.3930	1.3959		6.2301	5.2656	5.2656	3.3895	3.4023	2.1528	2.1547	1.0854
H10	1.0887	2.1335	3.4960	2.4845	4.0657	4.6225	5.4570	5.8806	6.2301		1.7787	1.7787	3.7176	4.6959	6.1032	6.7683	7.3036
H11	1.0941	2.1701	2.8960	3.1021	2.9702	4.2096	4.2970	5.2287	5.2656	1.7787		1.7620	2.4253	4.6286	4.7903	6.2250	6.2802
H12	1.0941	2.1701	2.8960	3.1021	2.9702	4.2096	4.2970	5.2287	5.2656	1.7787	1.7620		2.4253	4.6286	4.7903	6.2250	6.2802
H13	2.6361	2.7841	2.1624	3.9888	1.0843	3.4034	2.1413	3.8713	3.3895	3.7176	2.4253	2.4253		4.2881	2.4609	4.9565	4.2831
H14	4.1572	2.6462	2.1384	2.4380	3.3872	1.0837	3.8693	2.1597	3.4023	4.6959	4.6286	4.6286	4.2881		4.9544	2.4929	4.3023
H15	5.0151	4.6964	3.4058	5.7470	2.1501	3.8709	1.0852	3.3992	2.1528	6.1032	4.7903	4.7903	2.4609	4.9544		4.2961	2.4796
H16	5.9792	4.6370	3.4053	4.8245	3.8723	2.1472	3.3984	1.0852	2.1547	6.7683	6.2250	6.2250	4.9565	2.4929	4.2961		2.4830
H17	6.2947	5.3849	3.8847	6.0665	3.3963	3.3949	2.1517	2.1552	1.0854	7.3036	6.2802	6.2802	4.2831	4.3023	2.4796	2.4830

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.826	C1	C2	O4	120.508
C2	C1	H10	108.694	C2	C1	H11	111.272
C2	C1	H12	111.272	C2	C3	C5	122.882
C2	C3	C6	118.106	C3	C2	O4	120.665
C3	C5	C7	120.430	C3	C5	H13	120.447
C3	C6	C8	120.569	C3	C6	H14	118.169
C5	C3	C6	119.013	C5	C7	C9	120.033
C5	C7	H15	119.871	C6	C8	C9	120.000
C6	C8	H16	119.958	C7	C5	H13	119.123
C7	C9	C8	119.956	C7	C9	H17	119.977
C8	C6	H14	121.262	C8	C9	H17	120.066
C9	C7	H15	120.096	C9	C8	H16	120.042
H10	C1	H11	109.147	H10	C1	H12	109.147
H11	C1	H12	107.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.732
2	C	0.309
3	C	-0.091
4	O	-0.296
5	C	-0.194
6	C	-0.161
7	C	-0.191
8	C	-0.191
9	C	-0.176
10	H	0.240
11	H	0.232
12	H	0.232
13	H	0.203
14	H	0.219
15	H	0.197
16	H	0.201
17	H	0.199

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

	x	y	z	Total
	1.811	-2.437	0.000	3.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.699	5.323	0.000
y	5.323	-54.002	0.000
z	0.000	0.000	-55.569

Traceless
	x	y	z
x	7.086	5.323	0.000
y	5.323	-2.368	0.000
z	0.000	0.000	-4.718

Polar
3z²-r²	-9.436
x²-y²	6.303
xy	5.323
xz	0.000
yz	0.000

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

	x	y	z
x	14.334	0.771	0.000
y	0.771	17.455	0.000
z	0.000	0.000	6.269

<r²> (average value of r²) Å²

<r²>	346.275
(<r²>)^1/2	18.608

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)