CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-380.340537
Energy at 298.15K	-380.349632
HF Energy	-380.340537
Nuclear repulsion energy	404.110627

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3071	3.70
2	A'	3390	3060	8.58
3	A'	3379	3050	20.45
4	A'	3367	3039	8.71
5	A'	3355	3028	0.04
6	A'	3311	2988	10.09
7	A'	3210	2897	1.79
8	A'	1914	1727	148.78
9	A'	1776	1603	12.56
10	A'	1751	1581	7.92
11	A'	1670	1507	2.85
12	A'	1634	1475	13.58
13	A'	1620	1462	19.86
14	A'	1558	1406	37.92
15	A'	1500	1353	6.21
16	A'	1365	1232	153.30
17	A'	1363	1231	22.44
18	A'	1329	1199	22.70
19	A'	1259	1136	5.07
20	A'	1207	1090	6.66
21	A'	1197	1080	1.93
22	A'	1140	1029	5.44
23	A'	1107	999	0.11
24	A'	1036	935	33.85
25	A'	802	724	0.05
26	A'	711	642	0.77
27	A'	634	572	32.18
28	A'	509	459	1.62
29	A'	397	359	1.63
30	A'	243	219	6.27
31	A"	3266	2948	8.02
32	A"	1655	1494	14.13
33	A"	1210	1092	0.68
34	A"	1188	1072	2.17
35	A"	1173	1059	0.73
36	A"	1109	1001	5.13
37	A"	999	902	0.31
38	A"	901	814	34.82
39	A"	809	730	72.22
40	A"	691	624	18.61
41	A"	489	442	0.54
42	A"	473	427	0.03
43	A"	209	189	0.39
44	A"	179	161	0.00
45	A"	81	73	4.25

Unscaled Zero Point Vibrational Energy (zpe) 32783.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 29590.7 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/3-21G*

A	B	C
0.12442	0.04122	0.03114

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.576	2.245	0.000
C2	0.168	1.690	0.000
C3	0.000	0.206	0.000
O4	-0.802	2.422	0.000
C5	1.066	-0.679	0.000
C6	-1.297	-0.288	0.000
C7	0.838	-2.044	0.000
C8	-1.528	-1.648	0.000
C9	-0.458	-2.529	0.000
H10	1.520	3.324	0.000
H11	2.117	1.915	0.880
H12	2.117	1.915	-0.880
H13	2.074	-0.317	0.000
H14	-2.107	0.411	0.000
H15	1.666	-2.724	0.000
H16	-2.532	-2.022	0.000
H17	-0.633	-3.587	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5142	2.5773	2.3851	2.9685	3.8309	4.3524	4.9796	5.1894	1.0799	1.0842	1.0842	2.6100	4.1153	4.9699	5.9238	6.2362
C2	1.5142		1.4932	1.2148	2.5339	2.4615	3.7938	3.7442	4.2650	2.1207	2.1507	2.1507	2.7681	2.6100	4.6614	4.5902	5.3369
C3	2.5773	1.4932		2.3560	1.3861	1.3881	2.4013	2.4029	2.7732	3.4681	2.8594	2.8594	2.1391	2.1173	3.3708	3.3731	3.8452
O4	2.3851	1.2148	2.3560		3.6202	2.7546	4.7573	4.1341	4.9624	2.4911	3.0909	3.0909	3.9714	2.3972	5.7069	4.7687	6.0104
C5	2.9685	2.5339	1.3861	3.6202		2.3956	1.3839	2.7694	2.3968	4.0284	2.9338	2.9338	1.0709	3.3558	2.1309	3.8410	3.3676
C6	3.8309	2.4615	1.3881	2.7546	2.3956		2.7643	1.3795	2.3927	4.5805	4.1576	4.1576	3.3714	1.0703	3.8359	2.1289	3.3644
C7	4.3524	3.7938	2.4013	4.7573	1.3839	2.7643		2.3987	1.3835	5.4109	4.2525	4.2525	2.1240	3.8344	1.0716	3.3701	2.1315
C8	4.9796	3.7442	2.4029	4.1341	2.7694	1.3795	2.3987		1.3858	5.8317	5.1728	5.1728	3.8402	2.1392	3.3705	1.0716	2.1347
C9	5.1894	4.2650	2.7732	4.9624	2.3968	2.3927	1.3835	1.3858		6.1777	5.2108	5.2108	3.3621	3.3710	2.1331	2.1352	1.0720
H10	1.0799	2.1207	3.4681	2.4911	4.0284	4.5805	5.4109	5.8317	6.1777		1.7651	1.7651	3.6825	4.6520	6.0493	6.7080	7.2378
H11	1.0842	2.1507	2.8594	3.0909	2.9338	4.1576	4.2525	5.1728	5.2108	1.7651		1.7593	2.3992	4.5699	4.7429	6.1556	6.2132
H12	1.0842	2.1507	2.8594	3.0909	2.9338	4.1576	4.2525	5.1728	5.2108	1.7651	1.7593		2.3992	4.5699	4.7429	6.1556	6.2132
H13	2.6100	2.7681	2.1391	3.9714	1.0709	3.3714	2.1240	3.8402	3.3621	3.6825	2.3992	2.3992		4.2445	2.4413	4.9118	4.2450
H14	4.1153	2.6100	2.1173	2.3972	3.3558	1.0703	3.8344	2.1392	3.3710	4.6520	4.5699	4.5699	4.2445		4.9060	2.4700	4.2606
H15	4.9699	4.6614	3.3708	5.7069	2.1309	3.8359	1.0716	3.3705	2.1331	6.0493	4.7429	4.7429	2.4413	4.9060		4.2567	2.4560
H16	5.9238	4.5902	3.3731	4.7687	3.8410	2.1289	3.3701	1.0716	2.1352	6.7080	6.1556	6.1556	4.9118	2.4700	4.2567		2.4602
H17	6.2362	5.3369	3.8452	6.0104	3.3676	3.3644	2.1315	2.1347	1.0720	7.2378	6.2132	6.2132	4.2450	4.2606	2.4560	2.4602

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.957	C1	C2	O4	121.462
C2	C1	H10	108.506	C2	C1	H11	110.636
C2	C1	H12	110.636	C2	C3	C5	123.255
C2	C3	C6	117.318	C3	C2	O4	120.580
C3	C5	C7	120.201	C3	C5	H13	120.522
C3	C6	C8	120.502	C3	C6	H14	118.344
C5	C3	C6	119.427	C5	C7	C9	120.017
C5	C7	H15	119.871	C6	C8	C9	119.820
C6	C8	H16	120.057	C7	C5	H13	119.277
C7	C9	C8	120.034	C7	C9	H17	119.927
C8	C6	H14	121.154	C8	C9	H17	120.039
C9	C7	H15	120.113	C9	C8	H16	120.123
H10	C1	H11	109.295	H10	C1	H12	109.295
H11	C1	H12	108.451

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.676
2	C	0.584
3	C	-0.224
4	O	-0.574
5	C	-0.224
6	C	-0.176
7	C	-0.238
8	C	-0.244
9	C	-0.225
10	H	0.255
11	H	0.233
12	H	0.233
13	H	0.249
14	H	0.285
15	H	0.245
16	H	0.248
17	H	0.249

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

	x	y	z	Total
	2.189	-2.382	0.000	3.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.884	6.295	0.000
y	6.295	-53.993	0.000
z	0.000	0.000	-56.946

Traceless
	x	y	z
x	7.585	6.295	0.000
y	6.295	-1.578	0.000
z	0.000	0.000	-6.007

Polar
3z²-r²	-12.015
x²-y²	6.108
xy	6.295
xz	0.000
yz	0.000

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

	x	y	z
x	12.240	0.165	0.000
y	0.165	14.446	0.000
z	0.000	0.000	4.052

<r²> (average value of r²) Å²

<r²>	341.424
(<r²>)^1/2	18.478

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HF/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: HF/3-21G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)