CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-384.908157
Energy at 298.15K	-384.916468
HF Energy	-384.908157
Nuclear repulsion energy	400.611074

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3095	5.57
2	A'	3211	3085	13.33
3	A'	3202	3076	23.78
4	A'	3192	3067	8.91
5	A'	3182	3057	0.07
6	A'	3169	3045	11.08
7	A'	3049	2929	2.72
8	A'	1778	1708	160.05
9	A'	1656	1591	19.97
10	A'	1636	1572	8.03
11	A'	1534	1473	0.91
12	A'	1490	1432	18.17
13	A'	1482	1424	8.20
14	A'	1396	1341	50.13
15	A'	1366	1313	2.77
16	A'	1345	1292	4.76
17	A'	1288	1237	180.52
18	A'	1206	1159	14.55
19	A'	1188	1142	0.69
20	A'	1112	1069	5.48
21	A'	1097	1054	1.45
22	A'	1051	1010	4.08
23	A'	1018	978	0.80
24	A'	962	924	29.06
25	A'	743	714	0.51
26	A'	631	607	1.06
27	A'	595	571	25.74
28	A'	466	448	0.75
29	A'	366	352	0.89
30	A'	218	209	4.85
31	A"	3112	2990	9.33
32	A"	1492	1434	8.99
33	A"	1048	1007	1.26
34	A"	1012	972	0.36
35	A"	990	951	0.29
36	A"	947	910	2.08
37	A"	868	834	0.14
38	A"	779	748	28.48
39	A"	707	679	24.47
40	A"	602	578	8.36
41	A"	431	414	0.01
42	A"	416	399	0.00
43	A"	163	156	0.21
44	A"	155	149	0.08
45	A"	64	62	3.28

Unscaled Zero Point Vibrational Energy (zpe) 30316.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 29127.8 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/6-31G**

A	B	C
0.12288	0.04040	0.03058

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.644	2.227	0.000
C2	0.221	1.695	0.000
C3	0.000	0.212	0.000
O4	-0.727	2.465	0.000
C5	1.054	-0.715	0.000
C6	-1.323	-0.258	0.000
C7	0.788	-2.084	0.000
C8	-1.587	-1.624	0.000
C9	-0.531	-2.540	0.000
H10	1.609	3.317	0.000
H11	2.193	1.881	0.882
H12	2.193	1.881	-0.882
H13	2.084	-0.373	0.000
H14	-2.123	0.473	0.000
H15	1.610	-2.794	0.000
H16	-2.614	-1.978	0.000
H17	-0.736	-3.607	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5191	2.6011	2.3830	3.0005	3.8705	4.3951	5.0271	5.2398	1.0901	1.0955	1.0955	2.6373	4.1556	5.0210	5.9845	6.3005
C2	1.5191		1.4996	1.2219	2.5491	2.4898	3.8209	3.7794	4.3009	2.1345	2.1684	2.1684	2.7829	2.6436	4.6984	4.6399	5.3871
C3	2.6011	1.4996		2.3681	1.4028	1.4038	2.4270	2.4265	2.8022	3.4972	2.8940	2.8940	2.1641	2.1394	3.4094	3.4098	3.8884
O4	2.3830	1.2219	2.3681		3.6445	2.7881	4.7948	4.1787	5.0091	2.4862	3.1062	3.1062	3.9946	2.4325	5.7549	4.8275	6.0719
C5	3.0005	2.5491	1.4028	3.6445		2.4197	1.3947	2.7928	2.4169	4.0694	2.9688	2.9688	1.0852	3.3917	2.1523	3.8788	3.4007
C6	3.8705	2.4898	1.4038	2.7881	2.4197		2.7908	1.3908	2.4150	4.6235	4.2092	4.2092	3.4083	1.0847	3.8768	2.1504	3.3992
C7	4.3951	3.8209	2.4270	4.7948	1.3947	2.7908		2.4195	1.3957	5.4625	4.2978	4.2978	2.1457	3.8752	1.0860	3.4036	2.1544
C8	5.0271	3.7794	2.4265	4.1787	2.7928	1.3908	2.4195		1.3982	5.8842	5.2300	5.2300	3.8779	2.1649	3.4045	1.0860	2.1577
C9	5.2398	4.3009	2.8022	5.0091	2.4169	2.4150	1.3957	1.3982		6.2352	5.2670	5.2670	3.3955	3.4084	2.1558	2.1573	1.0862
H10	1.0901	2.1345	3.4972	2.4862	4.0694	4.6235	5.4625	5.8842	6.2352		1.7838	1.7838	3.7203	4.6918	6.1104	6.7725	7.3096
H11	1.0955	2.1684	2.8940	3.1062	2.9688	4.2092	4.2978	5.2300	5.2670	1.7838		1.7648	2.4230	4.6252	4.7927	6.2272	6.2825
H12	1.0955	2.1684	2.8940	3.1062	2.9688	4.2092	4.2978	5.2300	5.2670	1.7838	1.7648		2.4230	4.6252	4.7927	6.2272	6.2825
H13	2.6373	2.7829	2.1641	3.9946	1.0852	3.4083	2.1457	3.8779	3.3955	3.7203	2.4230	2.4230		4.2913	2.4664	4.9640	4.2900
H14	4.1556	2.6436	2.1394	2.4325	3.3917	1.0847	3.8752	2.1649	3.4084	4.6918	4.6252	4.6252	4.2913		4.9611	2.5003	4.3096
H15	5.0210	4.6984	3.4094	5.7549	2.1523	3.8768	1.0860	3.4045	2.1558	6.1104	4.7927	4.7927	2.4664	4.9611		4.3018	2.4827
H16	5.9845	4.6399	3.4098	4.8275	3.8788	2.1504	3.4036	1.0860	2.1573	6.7725	6.2272	6.2272	4.9640	2.5003	4.3018		2.4856
H17	6.3005	5.3871	3.8884	6.0719	3.4007	3.3992	2.1544	2.1577	1.0862	7.3096	6.2825	6.2825	4.2900	4.3096	2.4827	2.4856

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.003	C1	C2	O4	120.388
C2	C1	H10	108.668	C2	C1	H11	111.020
C2	C1	H12	111.020	C2	C3	C5	122.834
C2	C3	C6	118.048	C3	C2	O4	120.608
C3	C5	C7	120.357	C3	C5	H13	120.341
C3	C6	C8	120.517	C3	C6	H14	118.000
C5	C3	C6	119.118	C5	C7	C9	120.038
C5	C7	H15	119.857	C6	C8	C9	119.976
C6	C8	H16	119.999	C7	C5	H13	119.302
C7	C9	C8	119.995	C7	C9	H17	119.952
C8	C6	H14	121.483	C8	C9	H17	120.053
C9	C7	H15	120.105	C9	C8	H16	120.026
H10	C1	H11	109.402	H10	C1	H12	109.402
H11	C1	H12	107.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	0.393
3	C	0.049
4	O	-0.455
5	C	-0.121
6	C	-0.098
7	C	-0.091
8	C	-0.088
9	C	-0.076
10	H	0.138
11	H	0.130
12	H	0.130
13	H	0.088
14	H	0.120
15	H	0.092
16	H	0.094
17	H	0.093

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

	x	y	z	Total
	1.832	-2.354	0.000	2.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.184	5.389	0.000
y	5.389	-53.243	0.000
z	0.000	0.000	-54.048

Traceless
	x	y	z
x	6.461	5.389	0.000
y	5.389	-2.627	0.000
z	0.000	0.000	-3.834

Polar
3z²-r²	-7.669
x²-y²	6.059
xy	5.389
xz	0.000
yz	0.000

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

	x	y	z
x	13.779	0.663	0.000
y	0.663	16.966	0.000
z	0.000	0.000	5.352

<r²> (average value of r²) Å²

<r²>	346.272
(<r²>)^1/2	18.608

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)