CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-382.599759
Energy at 298.15K	-382.608410
HF Energy	-382.599759
Nuclear repulsion energy	402.450438

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3119	8.94
2	A'	3252	3111	5.43
3	A'	3243	3103	11.37
4	A'	3234	3094	4.65
5	A'	3225	3085	0.04
6	A'	3201	3063	8.18
7	A'	3082	2948	1.32
8	A'	1752	1677	94.63
9	A'	1657	1585	13.72
10	A'	1637	1566	9.83
11	A'	1551	1483	0.20
12	A'	1523	1457	13.60
13	A'	1511	1446	19.05
14	A'	1429	1367	51.38
15	A'	1386	1326	4.28
16	A'	1354	1296	2.35
17	A'	1294	1238	186.27
18	A'	1242	1188	25.40
19	A'	1231	1178	5.48
20	A'	1132	1083	8.82
21	A'	1122	1073	2.19
22	A'	1067	1021	7.56
23	A'	1046	1001	0.01
24	A'	974	932	27.93
25	A'	755	722	0.11
26	A'	653	624	0.66
27	A'	591	565	21.89
28	A'	477	457	0.59
29	A'	378	361	1.46
30	A'	231	221	5.31
31	A"	3149	3012	4.15
32	A"	1546	1479	16.30
33	A"	1097	1050	2.55
34	A"	1062	1016	0.93
35	A"	1037	992	0.55
36	A"	981	939	4.24
37	A"	893	854	0.44
38	A"	815	780	25.87
39	A"	739	707	67.46
40	A"	637	609	12.41
41	A"	441	422	1.11
42	A"	428	409	0.05
43	A"	219	209	1.10
44	A"	160	153	0.03
45	A"	85	82	3.05

Unscaled Zero Point Vibrational Energy (zpe) 30888.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29550.8 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 B1B95/3-21G

A	B	C
0.12242	0.04122	0.03102

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.558	2.239	0.000
C2	0.142	1.697	0.000
C3	0.000	0.212	0.000
O4	-0.848	2.424	0.000
C5	1.086	-0.662	0.000
C6	-1.298	-0.293	0.000
C7	0.871	-2.037	0.000
C8	-1.514	-1.663	0.000
C9	-0.428	-2.538	0.000
H10	1.500	3.326	0.000
H11	2.104	1.899	0.886
H12	2.104	1.899	-0.886
H13	2.097	-0.275	0.000
H14	-2.118	0.412	0.000
H15	1.714	-2.715	0.000
H16	-2.524	-2.052	0.000
H17	-0.595	-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		1.5165	2.5565	2.4135	2.9387	3.8167	4.3307	4.9661	5.1730	1.0886	1.0943	1.0943	2.5709	4.1049	4.9558	5.9221	6.2297
C2	1.5165		1.4920	1.2278	2.5410	2.4564	3.8049	3.7460	4.2732	2.1206	2.1624	2.1624	2.7774	2.5995	4.6838	4.6001	5.3553
C3	2.5565	1.4920		2.3688	1.3938	1.3926	2.4118	2.4099	2.7829	3.4562	2.8387	2.8387	2.1530	2.1276	3.3918	3.3903	3.8651
O4	2.4135	1.2278	2.3688		3.6416	2.7538	4.7806	4.1405	4.9792	2.5155	3.1265	3.1265	3.9948	2.3785	5.7419	4.7790	6.0361
C5	2.9387	2.5410	1.3938	3.6416		2.4120	1.3920	2.7861	2.4107	4.0090	2.8948	2.8948	1.0828	3.3794	2.1469	3.8680	3.3911
C6	3.8167	2.4564	1.3926	2.7538	2.4120		2.7829	1.3867	2.4072	4.5743	4.1429	4.1429	3.3950	1.0823	3.8647	2.1438	3.3877
C7	4.3307	3.8049	2.4118	4.7806	1.3920	2.7829		2.4143	1.3922	5.3996	4.2190	4.2190	2.1468	3.8647	1.0818	3.3946	2.1478
C8	4.9661	3.7460	2.4099	4.1405	2.7861	1.3867	2.4143		1.3946	5.8285	5.1541	5.1541	3.8689	2.1616	3.3955	1.0818	2.1507
C9	5.1730	4.2732	2.7829	4.9792	2.4107	2.4072	1.3922	1.3946		6.1724	5.1849	5.1849	3.3908	3.4002	2.1497	2.1511	1.0822
H10	1.0886	2.1206	3.4562	2.5155	4.0090	4.5743	5.3996	5.8285	6.1724		1.7843	1.7843	3.6499	4.6451	6.0442	6.7163	7.2424
H11	1.0943	2.1624	2.8387	3.1265	2.8948	4.1429	4.2190	5.1541	5.1849	1.7843		1.7712	2.3477	4.5630	4.7143	6.1491	6.1958
H12	1.0943	2.1624	2.8387	3.1265	2.8948	4.1429	4.2190	5.1541	5.1849	1.7843	1.7712		2.3477	4.5630	4.7143	6.1491	6.1958
H13	2.5709	2.7774	2.1530	3.9948	1.0828	3.3950	2.1468	3.8689	3.3908	3.6499	2.3477	2.3477		4.2711	2.4695	4.9507	4.2836
H14	4.1049	2.5995	2.1276	2.3785	3.3794	1.0823	3.8647	2.1616	3.4002	4.6451	4.5630	4.5630	4.2711		4.9465	2.4977	4.2987
H15	4.9558	4.6838	3.3918	5.7419	2.1469	3.8647	1.0818	3.3955	2.1497	6.0442	4.7143	4.7143	2.4695	4.9465		4.2895	2.4756
H16	5.9221	4.6001	3.3903	4.7790	3.8680	2.1438	3.3946	1.0818	2.1511	6.7163	6.1491	6.1491	4.9507	2.4977	4.2895		2.4778
H17	6.2297	5.3553	3.8651	6.0361	3.3911	3.3877	2.1478	2.1507	1.0822	7.2424	6.1958	6.1958	4.2836	4.2987	2.4756	2.4778

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.370	C1	C2	O4	122.808
C2	C1	H10	107.856	C2	C1	H11	110.803
C2	C1	H12	110.803	C2	C3	C5	123.371
C2	C3	C6	116.721	C3	C2	O4	120.823
C3	C5	C7	119.940	C3	C5	H13	120.248
C3	C6	C8	120.250	C3	C6	H14	118.022
C5	C3	C6	119.908	C5	C7	C9	119.959
C5	C7	H15	119.895	C6	C8	C9	119.873
C6	C8	H16	120.056	C7	C5	H13	119.811
C7	C9	C8	120.070	C7	C9	H17	119.935
C8	C6	H14	121.728	C8	C9	H17	119.995
C9	C7	H15	120.146	C9	C8	H16	120.072
H10	C1	H11	109.658	H10	C1	H12	109.658
H11	C1	H12	108.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.685
2	C	0.431
3	C	-0.119
4	O	-0.460
5	C	-0.213
6	C	-0.173
7	C	-0.210
8	C	-0.214
9	C	-0.204
10	H	0.249
11	H	0.237
12	H	0.237
13	H	0.216
14	H	0.246
15	H	0.220
16	H	0.222
17	H	0.222

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

	x	y	z	Total
	1.981	-2.117	0.000	2.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.064	5.615	0.000
y	5.615	-51.679	0.000
z	0.000	0.000	-55.776

Traceless
	x	y	z
x	6.664	5.615	0.000
y	5.615	-0.259	0.000
z	0.000	0.000	-6.404

Polar
3z²-r²	-12.809
x²-y²	4.615
xy	5.615
xz	0.000
yz	0.000

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

	x	y	z
x	12.736	0.384	0.000
y	0.384	15.607	0.000
z	0.000	0.000	4.234

<r²> (average value of r²) Å²

<r²>	341.739
(<r²>)^1/2	18.486

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)