CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-382.779948
Energy at 298.15K	-382.788495
HF Energy	-382.779948
Nuclear repulsion energy	400.494579

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3105	8.07
2	A'	3222	3099	8.85
3	A'	3212	3090	14.59
4	A'	3202	3080	6.90
5	A'	3192	3071	0.02
6	A'	3165	3044	10.53
7	A'	3057	2941	1.61
8	A'	1717	1652	86.48
9	A'	1632	1570	15.57
10	A'	1612	1551	8.97
11	A'	1543	1484	0.71
12	A'	1525	1467	14.93
13	A'	1505	1448	16.12
14	A'	1430	1376	38.89
15	A'	1386	1334	5.76
16	A'	1329	1278	1.94
17	A'	1272	1224	167.23
18	A'	1238	1191	30.14
19	A'	1228	1182	14.55
20	A'	1123	1080	7.43
21	A'	1114	1072	1.01
22	A'	1061	1021	7.27
23	A'	1036	997	0.08
24	A'	962	926	38.09
25	A'	750	721	0.02
26	A'	658	633	0.75
27	A'	590	567	21.36
28	A'	476	458	0.48
29	A'	373	359	1.43
30	A'	225	216	5.11
31	A"	3113	2995	6.59
32	A"	1548	1489	13.09
33	A"	1095	1053	2.60
34	A"	1049	1009	0.73
35	A"	1024	985	0.60
36	A"	971	934	3.25
37	A"	882	848	0.29
38	A"	809	779	21.46
39	A"	734	706	58.73
40	A"	634	610	11.36
41	A"	442	425	0.91
42	A"	430	414	0.01
43	A"	194	186	0.78
44	A"	160	154	0.00
45	A"	83	80	2.85

Unscaled Zero Point Vibrational Energy (zpe) 30614.4 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 29451.1 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/3-21G*

A	B	C
0.12162	0.04068	0.03066

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	2.308	0.000
C2	0.108	1.705	0.000
C3	0.000	0.212	0.000
O4	-0.909	2.413	0.000
C5	1.107	-0.647	0.000
C6	-1.293	-0.332	0.000
C7	0.919	-2.030	0.000
C8	-1.482	-1.709	0.000
C9	-0.373	-2.563	0.000
H10	1.416	3.395	0.000
H11	2.064	1.987	0.888
H12	2.064	1.987	-0.888
H13	2.112	-0.245	0.000
H14	-2.127	0.360	0.000
H15	1.778	-2.692	0.000
H16	-2.484	-2.122	0.000
H17	-0.514	-3.637	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5227	2.5809	2.4175	2.9818	3.8474	4.3775	5.0064	5.2203	1.0911	1.0962	1.0962	2.6237	4.1224	5.0068	5.9617	6.2791
C2	1.5227		1.4971	1.2392	2.5556	2.4721	3.8225	3.7664	4.2948	2.1371	2.1667	2.1667	2.7966	2.6085	4.7032	4.6220	5.3787
C3	2.5809	1.4971		2.3818	1.4011	1.4026	2.4234	2.4262	2.7996	3.4839	2.8639	2.8639	2.1613	2.1320	3.4047	3.4081	3.8835
O4	2.4175	1.2392	2.3818		3.6648	2.7719	4.8051	4.1625	5.0051	2.5237	3.1319	3.1319	4.0244	2.3878	5.7690	4.8010	6.0638
C5	2.9818	2.5556	1.4011	3.6648		2.4204	1.3957	2.7977	2.4202	4.0541	2.9405	2.9405	1.0831	3.3868	2.1518	3.8815	3.4013
C6	3.8474	2.4721	1.4026	2.7719	2.4204		2.7892	1.3907	2.4136	4.6074	4.1758	4.1758	3.4066	1.0832	3.8730	2.1501	3.3963
C7	4.3775	3.8225	2.4234	4.8051	1.3957	2.7892		2.4221	1.3972	5.4481	4.2710	4.2710	2.1473	3.8718	1.0838	3.4041	2.1535
C8	5.0064	3.7664	2.4262	4.1625	2.7977	1.3907	2.4221		1.3993	5.8696	5.1988	5.1988	3.8808	2.1675	3.4041	1.0837	2.1570
C9	5.2203	4.2948	2.7996	5.0051	2.4202	2.4136	1.3972	1.3993		6.2205	5.2374	5.2374	3.3981	3.4086	2.1542	2.1567	1.0840
H10	1.0911	2.1371	3.4839	2.5237	4.0541	4.6074	5.4481	5.8696	6.2205		1.7859	1.7859	3.7061	4.6654	6.0975	6.7561	7.2926
H11	1.0962	2.1667	2.8639	3.1319	2.9405	4.1758	4.2710	5.1988	5.2374	1.7859		1.7753	2.4030	4.5829	4.7712	6.1934	6.2511
H12	1.0962	2.1667	2.8639	3.1319	2.9405	4.1758	4.2710	5.1988	5.2374	1.7859	1.7753		2.4030	4.5829	4.7712	6.1934	6.2511
H13	2.6237	2.7966	2.1613	4.0244	1.0831	3.4066	2.1473	3.8808	3.3981	3.7061	2.4030	2.4030		4.2822	2.4695	4.9646	4.2904
H14	4.1224	2.6085	2.1320	2.3878	3.3868	1.0832	3.8718	2.1675	3.4086	4.6654	4.5829	4.5829	4.2822		4.9556	2.5072	4.3102
H15	5.0068	4.7032	3.4047	5.7690	2.1518	3.8730	1.0838	3.4041	2.1542	6.0975	4.7712	4.7712	2.4695	4.9556		4.2994	2.4794
H16	5.9617	4.6220	3.4081	4.8010	3.8815	2.1501	3.4041	1.0837	2.1567	6.7561	6.1934	6.1934	4.9646	2.5072	4.2994		2.4851
H17	6.2791	5.3787	3.8835	6.0638	3.4013	3.3963	2.1535	2.1570	1.0840	7.2926	6.2511	6.2511	4.2904	4.3102	2.4794	2.4851

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.447	C1	C2	O4	121.826
C2	C1	H10	108.569	C2	C1	H11	110.599
C2	C1	H12	110.599	C2	C3	C5	123.685
C2	C3	C6	116.938	C3	C2	O4	120.726
C3	C5	C7	120.100	C3	C5	H13	120.380
C3	C6	C8	120.591	C3	C6	H14	117.535
C5	C3	C6	119.377	C5	C7	C9	120.122
C5	C7	H15	119.889	C6	C8	C9	119.787
C6	C8	H16	120.161	C7	C5	H13	119.520
C7	C9	C8	120.023	C7	C9	H17	119.911
C8	C6	H14	121.874	C8	C9	H17	120.067
C9	C7	H15	119.988	C9	C8	H16	120.052
H10	C1	H11	109.462	H10	C1	H12	109.462
H11	C1	H12	108.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.633
2	C	0.423
3	C	-0.082
4	O	-0.455
5	C	-0.201
6	C	-0.156
7	C	-0.181
8	C	-0.186
9	C	-0.177
10	H	0.227
11	H	0.217
12	H	0.217
13	H	0.190
14	H	0.217
15	H	0.192
16	H	0.194
17	H	0.194

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

	x	y	z	Total
	1.955	-2.088	0.000	2.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.754	5.551	0.000
y	5.551	-52.103	0.000
z	0.000	0.000	-55.662

Traceless
	x	y	z
x	6.129	5.551	0.000
y	5.551	-0.395	0.000
z	0.000	0.000	-5.734

Polar
3z²-r²	-11.467
x²-y²	4.350
xy	5.551
xz	0.000
yz	0.000

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

	x	y	z
x	12.845	0.391	0.000
y	0.391	15.897	0.000
z	0.000	0.000	4.235

<r²> (average value of r²) Å²

<r²>	345.512
(<r²>)^1/2	18.588

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)