CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-382.759266
Energy at 298.15K	-382.767409
HF Energy	-382.759266
Nuclear repulsion energy	402.949124

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3085	10.46
2	A'	3136	3078	9.74
3	A'	3129	3071	2.05
4	A'	3126	3067	2.38
5	A'	3123	3065	3.41
6	A'	3117	3059	0.70
7	A'	2989	2933	1.81
8	A'	1770	1737	139.08
9	A'	1647	1616	22.32
10	A'	1630	1599	7.94
11	A'	1493	1465	5.88
12	A'	1456	1429	22.63
13	A'	1431	1405	2.07
14	A'	1402	1376	6.75
15	A'	1334	1309	191.82
16	A'	1280	1257	2.46
17	A'	1275	1251	77.18
18	A'	1156	1134	14.37
19	A'	1143	1122	1.30
20	A'	1081	1060	10.35
21	A'	1074	1054	2.15
22	A'	1036	1017	9.14
23	A'	993	974	1.41
24	A'	933	916	11.92
25	A'	739	726	0.80
26	A'	611	599	1.01
27	A'	581	571	22.27
28	A'	457	449	0.87
29	A'	361	355	1.25
30	A'	212	208	5.24
31	A"	3065	3008	1.32
32	A"	1411	1385	14.61
33	A"	1004	985	1.09
34	A"	975	957	0.96
35	A"	952	934	0.51
36	A"	910	893	2.56
37	A"	838	823	0.19
38	A"	756	742	27.74
39	A"	690	677	32.09
40	A"	583	572	6.58
41	A"	415	408	0.12
42	A"	402	395	0.01
43	A"	163	160	0.77
44	A"	149	146	0.01
45	A"	76	74	3.25

Unscaled Zero Point Vibrational Energy (zpe) 29624.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 29070.2 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 LSDA/6-31G**

A	B	C
0.12341	0.04128	0.03111

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.564	2.237	0.000
C2	0.173	1.684	0.000
C3	0.000	0.213	0.000
O4	-0.802	2.423	0.000
C5	1.076	-0.676	0.000
C6	-1.305	-0.282	0.000
C7	0.846	-2.045	0.000
C8	-1.535	-1.647	0.000
C9	-0.458	-2.530	0.000
H10	1.512	3.333	0.000
H11	2.126	1.892	0.886
H12	2.126	1.892	-0.886
H13	2.102	-0.292	0.000
H14	-2.114	0.459	0.000
H15	1.690	-2.742	0.000
H16	-2.560	-2.032	0.000
H17	-0.637	-3.611	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4970	2.5579	2.3735	2.9533	3.8176	4.3415	4.9685	5.1779	1.0981	1.1041	1.1041	2.5851	4.0854	4.9804	5.9359	6.2481
C2	1.4970		1.4810	1.2233	2.5264	2.4591	3.7889	3.7429	4.2608	2.1247	2.1545	2.1545	2.7613	2.5945	4.6787	4.6129	5.3562
C3	2.5579	1.4810		2.3507	1.3954	1.3955	2.4111	2.4112	2.7810	3.4676	2.8504	2.8504	2.1622	2.1282	3.4044	3.4051	3.8765
O4	2.3735	1.2233	2.3507		3.6230	2.7506	4.7617	4.1348	4.9646	2.4866	3.1045	3.1045	3.9753	2.3619	5.7346	4.7893	6.0358
C5	2.9533	2.5264	1.3954	3.6230		2.4130	1.3882	2.7852	2.4062	4.0331	2.9126	2.9126	1.0963	3.3854	2.1557	3.8805	3.3980
C6	3.8176	2.4591	1.3955	2.7506	2.4130		2.7811	1.3843	2.4028	4.5830	4.1570	4.1570	3.4074	1.0966	3.8763	2.1541	3.3957
C7	4.3415	3.7889	2.4111	4.7617	1.3882	2.7811		2.4137	1.3909	5.4196	4.2338	4.2338	2.1571	3.8766	1.0952	3.4058	2.1563
C8	4.9685	3.7429	2.4112	4.1348	2.7852	1.3843	2.4137		1.3930	5.8383	5.1682	5.1682	3.8815	2.1836	3.4062	1.0953	2.1598
C9	5.1779	4.2608	2.7810	4.9646	2.4062	2.4028	1.3909	1.3930		6.1856	5.1978	5.1978	3.4007	3.4170	2.1586	2.1604	1.0955
H10	1.0981	2.1247	3.4676	2.4866	4.0331	4.5830	5.4196	5.8383	6.1856		1.7998	1.7998	3.6731	4.6272	6.0783	6.7359	7.2692
H11	1.1041	2.1545	2.8504	3.1045	2.9126	4.1570	4.2338	5.1682	5.1978	1.7998		1.7721	2.3570	4.5624	4.7384	6.1762	6.2210
H12	1.1041	2.1545	2.8504	3.1045	2.9126	4.1570	4.2338	5.1682	5.1978	1.7998	1.7721		2.3570	4.5624	4.7384	6.1762	6.2210
H13	2.5851	2.7613	2.1622	3.9753	1.0963	3.4074	2.1571	3.8815	3.4007	3.6731	2.3570	2.3570		4.2827	2.4847	4.9768	4.3034
H14	4.0854	2.5945	2.1282	2.3619	3.3854	1.0966	3.8766	2.1836	3.4170	4.6272	4.5624	4.5624	4.2827		4.9717	2.5306	4.3295
H15	4.9804	4.6787	3.4044	5.7346	2.1557	3.8763	1.0952	3.4062	2.1586	6.0783	4.7384	4.7384	2.4847	4.9717		4.3093	2.4839
H16	5.9359	4.6129	3.4051	4.7893	3.8805	2.1541	3.4058	1.0953	2.1604	6.7359	6.1762	6.1762	4.9768	2.5306	4.3093		2.4883
H17	6.2481	5.3562	3.8765	6.0358	3.3980	3.3957	2.1563	2.1598	1.0955	7.2692	6.2210	6.2210	4.3034	4.3295	2.4839	2.4883

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.389	C1	C2	O4	121.170
C2	C1	H10	108.938	C2	C1	H11	110.941
C2	C1	H12	110.941	C2	C3	C5	122.852
C2	C3	C6	117.471	C3	C2	O4	120.441
C3	C5	C7	120.032	C3	C5	H13	119.922
C3	C6	C8	120.319	C3	C6	H14	116.782
C5	C3	C6	119.677	C5	C7	C9	119.948
C5	C7	H15	120.000	C6	C8	C9	119.796
C6	C8	H16	120.172	C7	C5	H13	120.046
C7	C9	C8	120.229	C7	C9	H17	119.808
C8	C6	H14	122.899	C8	C9	H17	119.963
C9	C7	H15	120.052	C9	C8	H16	120.033
H10	C1	H11	109.625	H10	C1	H12	109.625
H11	C1	H12	106.743

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.517
2	C	0.321
3	C	0.086
4	O	-0.398
5	C	-0.139
6	C	-0.128
7	C	-0.128
8	C	-0.124
9	C	-0.106
10	H	0.173
11	H	0.169
12	H	0.169
13	H	0.108
14	H	0.143
15	H	0.122
16	H	0.125
17	H	0.123

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

	x	y	z	Total
	1.924	-2.239	0.000	2.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.997	5.516	0.000
y	5.516	-52.054	0.000
z	0.000	0.000	-54.101

Traceless
	x	y	z
x	6.080	5.516	0.000
y	5.516	-1.505	0.000
z	0.000	0.000	-4.575

Polar
3z²-r²	-9.150
x²-y²	5.057
xy	5.516
xz	0.000
yz	0.000

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

	x	y	z
x	14.030	0.710	0.000
y	0.710	17.456	0.000
z	0.000	0.000	5.428

<r²> (average value of r²) Å²

<r²>	340.829
(<r²>)^1/2	18.462

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)