CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-382.368433
Energy at 298.15K	-382.377364
HF Energy	-382.368433
Nuclear repulsion energy	401.378278

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3091	7.48
2	A'	3421	3081	20.96
3	A'	3410	3070	38.21
4	A'	3397	3058	12.72
5	A'	3384	3047	0.01
6	A'	3341	3008	21.94
7	A'	3216	2895	8.90
8	A'	1853	1669	235.86
9	A'	1798	1619	16.55
10	A'	1768	1592	22.32
11	A'	1660	1495	1.37
12	A'	1627	1465	23.20
13	A'	1603	1443	23.68
14	A'	1562	1407	35.35
15	A'	1488	1340	6.61
16	A'	1413	1272	163.23
17	A'	1380	1242	10.51
18	A'	1323	1191	8.28
19	A'	1280	1152	4.64
20	A'	1207	1087	3.38
21	A'	1197	1078	4.63
22	A'	1128	1015	3.88
23	A'	1096	987	1.38
24	A'	1060	954	21.92
25	A'	799	720	0.75
26	A'	688	619	0.75
27	A'	638	574	37.55
28	A'	506	456	3.50
29	A'	391	352	1.03
30	A'	236	212	6.60
31	A"	3294	2966	22.49
32	A"	1639	1475	19.04
33	A"	1183	1065	1.46
34	A"	1162	1046	0.32
35	A"	1148	1034	0.45
36	A"	1091	983	4.12
37	A"	989	891	0.18
38	A"	883	795	62.75
39	A"	790	711	69.28
40	A"	672	605	25.33
41	A"	480	432	0.27
42	A"	461	415	0.05
43	A"	186	168	0.06
44	A"	175	158	0.05
45	A"	62	56	6.39

Unscaled Zero Point Vibrational Energy (zpe) 32757.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 29495.2 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 HF/SDD

A	B	C
0.12349	0.04047	0.03065

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.704	2.179	0.000
C2	0.274	1.683	0.000
C3	0.000	0.211	0.000
O4	-0.655	2.485	0.000
C5	1.028	-0.737	0.000
C6	-1.332	-0.224	0.000
C7	0.732	-2.100	0.000
C8	-1.629	-1.583	0.000
C9	-0.596	-2.524	0.000
H10	1.698	3.258	0.000
H11	2.235	1.827	0.877
H12	2.235	1.827	-0.877
H13	2.054	-0.430	0.000
H14	-2.113	0.508	0.000
H15	1.526	-2.819	0.000
H16	-2.651	-1.907	0.000
H17	-0.825	-3.572	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5137	2.6032	2.3789	2.9934	3.8716	4.3877	5.0257	5.2351	1.0789	1.0837	1.0837	2.6322	4.1664	5.0013	5.9713	6.2818
C2	1.5137		1.4972	1.2278	2.5347	2.4927	3.8101	3.7794	4.2956	2.1231	2.1529	2.1529	2.7628	2.6600	4.6730	4.6302	5.3679
C3	2.6032	1.4972		2.3672	1.3983	1.4010	2.4237	2.4228	2.7989	3.4879	2.8942	2.8942	2.1518	2.1336	3.3928	3.3928	3.8712
O4	2.3789	1.2278	2.3672		3.6357	2.7927	4.7904	4.1832	5.0097	2.4761	3.0909	3.0909	3.9800	2.4566	5.7358	4.8246	6.0595
C5	2.9934	2.5347	1.3983	3.6357		2.4148	1.3944	2.7880	2.4145	4.0507	2.9669	2.9669	1.0713	3.3785	2.1409	3.8600	3.3860
C6	3.8716	2.4927	1.4010	2.7927	2.4148		2.7887	1.3909	2.4146	4.6151	4.2068	4.2068	3.3922	1.0705	3.8607	2.1382	3.3859
C7	4.3877	3.8101	2.4237	4.7904	1.3944	2.7887		2.4166	1.3940	5.4439	4.2954	4.2954	2.1300	3.8591	1.0720	3.3879	2.1420
C8	5.0257	3.7794	2.4228	4.1832	2.7880	1.3909	2.4166		1.3971	5.8733	5.2274	5.2274	3.8592	2.1462	3.3889	1.0720	2.1453
C9	5.2351	4.2956	2.7989	5.0097	2.4145	2.4146	1.3940	1.3971		6.2199	5.2646	5.2646	3.3777	3.3901	2.1431	2.1450	1.0724
H10	1.0789	2.1231	3.4879	2.4761	4.0507	4.6151	5.4439	5.8733	6.2199		1.7617	1.7617	3.7049	4.6988	6.0794	6.7514	7.2802
H11	1.0837	2.1529	2.8942	3.0909	2.9669	4.2068	4.2954	5.2274	5.2646	1.7617		1.7539	2.4284	4.6272	4.7814	6.2114	6.2671
H12	1.0837	2.1529	2.8942	3.0909	2.9669	4.2068	4.2954	5.2274	5.2646	1.7617	1.7539		2.4284	4.6272	4.7814	6.2114	6.2671
H13	2.6322	2.7628	2.1518	3.9800	1.0713	3.3922	2.1300	3.8592	3.3777	3.7049	2.4284	2.4284		4.2713	2.4469	4.9312	4.2611
H14	4.1664	2.6600	2.1336	2.4566	3.3785	1.0705	3.8591	2.1462	3.3901	4.6988	4.6272	4.6272	4.2713		4.9311	2.4743	4.2783
H15	5.0013	4.6730	3.3928	5.7358	2.1409	3.8607	1.0720	3.3889	2.1431	6.0794	4.7814	4.7814	2.4469	4.9311		4.2755	2.4683
H16	5.9713	4.6302	3.3928	4.8246	3.8600	2.1382	3.3879	1.0720	2.1450	6.7514	6.2114	6.2114	4.9312	2.4743	4.2755		2.4709
H17	6.2818	5.3679	3.8712	6.0595	3.3860	3.3859	2.1420	2.1453	1.0724	7.2802	6.2671	6.2671	4.2611	4.2783	2.4683	2.4709

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.670	C1	C2	O4	120.036
C2	C1	H10	108.788	C2	C1	H11	110.883
C2	C1	H12	110.883	C2	C3	C5	122.148
C2	C3	C6	118.617	C3	C2	O4	120.294
C3	C5	C7	120.426	C3	C5	H13	120.648
C3	C6	C8	120.411	C3	C6	H14	118.772
C5	C3	C6	119.235	C5	C7	C9	119.969
C5	C7	H15	119.899	C6	C8	C9	120.012
C6	C8	H16	119.939	C7	C5	H13	118.926
C7	C9	C8	119.948	C7	C9	H17	119.999
C8	C6	H14	120.817	C8	C9	H17	120.053
C9	C7	H15	120.132	C9	C8	H16	120.049
H10	C1	H11	109.103	H10	C1	H12	109.103
H11	C1	H12	108.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.703
2	C	0.357
3	C	0.195
4	O	-0.399
5	C	-0.287
6	C	-0.281
7	C	-0.247
8	C	-0.228
9	C	-0.197
10	H	0.238
11	H	0.203
12	H	0.203
13	H	0.220
14	H	0.268
15	H	0.217
16	H	0.221
17	H	0.220

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

	x	y	z	Total
	2.401	-3.015	0.000	3.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.622	7.144	0.000
y	7.144	-56.952	0.000
z	0.000	0.000	-57.320

Traceless
	x	y	z
x	9.514	7.144	0.000
y	7.144	-4.480	0.000
z	0.000	0.000	-5.034

Polar
3z²-r²	-10.067
x²-y²	9.330
xy	7.144
xz	0.000
yz	0.000

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

	x	y	z
x	12.972	0.095	0.000
y	0.095	15.370	0.000
z	0.000	0.000	5.767

<r²> (average value of r²) Å²

<r²>	346.885
(<r²>)^1/2	18.625

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)