CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-384.770967
Energy at 298.15K	-384.779232
HF Energy	-384.770967
Nuclear repulsion energy	400.964399

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3099	7.55
2	A'	3221	3093	11.08
3	A'	3213	3085	16.38
4	A'	3204	3076	6.15
5	A'	3194	3067	0.07
6	A'	3182	3055	9.20
7	A'	3056	2934	2.67
8	A'	1774	1703	206.37
9	A'	1659	1593	23.30
10	A'	1640	1575	8.56
11	A'	1527	1467	2.03
12	A'	1484	1425	18.03
13	A'	1467	1409	11.26
14	A'	1387	1331	61.38
15	A'	1383	1328	14.02
16	A'	1338	1285	2.85
17	A'	1290	1238	176.40
18	A'	1201	1154	14.15
19	A'	1184	1137	0.72
20	A'	1110	1066	7.31
21	A'	1096	1052	1.89
22	A'	1050	1009	7.01
23	A'	1015	974	0.91
24	A'	962	924	24.78
25	A'	744	714	0.86
26	A'	626	601	0.94
27	A'	594	571	25.31
28	A'	465	446	0.89
29	A'	364	350	0.67
30	A'	214	205	5.36
31	A"	3128	3004	5.98
32	A"	1478	1419	13.24
33	A"	1041	999	0.65
34	A"	1014	973	0.22
35	A"	997	957	0.27
36	A"	947	909	2.46
37	A"	864	830	0.22
38	A"	773	742	45.50
39	A"	702	674	38.90
40	A"	599	575	11.58
41	A"	426	409	0.35
42	A"	411	395	0.02
43	A"	154	148	0.16
44	A"	153	147	0.00
45	A"	58	55	3.97

Unscaled Zero Point Vibrational Energy (zpe) 30307.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 29098.4 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 B3PW91/6-31+G**

A	B	C
0.12312	0.04049	0.03064

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.663	2.205	0.000
C2	0.240	1.691	0.000
C3	0.000	0.213	0.000
O4	-0.700	2.472	0.000
C5	1.045	-0.722	0.000
C6	-1.326	-0.245	0.000
C7	0.768	-2.088	0.000
C8	-1.601	-1.608	0.000
C9	-0.554	-2.533	0.000
H10	1.641	3.296	0.000
H11	2.207	1.853	0.883
H12	2.207	1.853	-0.883
H13	2.079	-0.390	0.000
H14	-2.123	0.493	0.000
H15	1.585	-2.805	0.000
H16	-2.632	-1.953	0.000
H17	-0.768	-3.598	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5130	2.5952	2.3777	2.9917	3.8644	4.3859	5.0193	5.2309	1.0904	1.0957	1.0957	2.6287	4.1546	5.0115	5.9775	6.2920
C2	1.5130		1.4976	1.2218	2.5436	2.4896	3.8161	3.7777	4.2976	2.1303	2.1626	2.1626	2.7772	2.6489	4.6932	4.6392	5.3842
C3	2.5952	1.4976		2.3649	1.4017	1.4025	2.4259	2.4245	2.8007	3.4924	2.8883	2.8883	2.1644	2.1410	3.4088	3.4080	3.8874
O4	2.3777	1.2218	2.3649		3.6390	2.7875	4.7906	4.1777	5.0064	2.4819	3.1007	3.1007	3.9889	2.4371	5.7503	4.8276	6.0699
C5	2.9917	2.5436	1.4017	3.6390		2.4180	1.3942	2.7905	2.4156	4.0614	2.9600	2.9600	1.0859	3.3922	2.1524	3.8770	3.4000
C6	3.8644	2.4896	1.4025	2.7875	2.4180		2.7900	1.3905	2.4146	4.6190	4.2027	4.2027	3.4076	1.0857	3.8764	2.1500	3.3991
C7	4.3859	3.8161	2.4259	4.7906	1.3942	2.7900		2.4180	1.3949	5.4542	4.2879	4.2879	2.1450	3.8754	1.0864	3.4027	2.1542
C8	5.0193	3.7777	2.4245	4.1777	2.7905	1.3905	2.4180		1.3974	5.8784	5.2214	5.2214	3.8764	2.1640	3.4036	1.0865	2.1575
C9	5.2309	4.2976	2.8007	5.0064	2.4156	2.4146	1.3949	1.3974		6.2278	5.2573	5.2573	3.3943	3.4078	2.1557	2.1572	1.0867
H10	1.0904	2.1303	3.4924	2.4819	4.0614	4.6190	5.4542	5.8784	6.2278		1.7836	1.7836	3.7116	4.6926	6.1013	6.7676	7.3025
H11	1.0957	2.1626	2.8883	3.1007	2.9600	4.2027	4.2879	5.2214	5.2573	1.7836		1.7663	2.4143	4.6236	4.7823	6.2192	6.2729
H12	1.0957	2.1626	2.8883	3.1007	2.9600	4.2027	4.2879	5.2214	5.2573	1.7836	1.7663		2.4143	4.6236	4.7823	6.2192	6.2729
H13	2.6287	2.7772	2.1644	3.9889	1.0859	3.4076	2.1450	3.8764	3.3943	3.7116	2.4143	2.4143		4.2931	2.4654	4.9628	4.2892
H14	4.1546	2.6489	2.1410	2.4371	3.3922	1.0857	3.8754	2.1640	3.4078	4.6926	4.6236	4.6236	4.2931		4.9618	2.4978	4.3089
H15	5.0115	4.6932	3.4088	5.7503	2.1524	3.8764	1.0864	3.4036	2.1557	6.1013	4.7823	4.7823	2.4654	4.9618		4.3015	2.4828
H16	5.9775	4.6392	3.4080	4.8276	3.8770	2.1500	3.4027	1.0865	2.1572	6.7676	6.2192	6.2192	4.9628	2.4978	4.3015		2.4856
H17	6.2920	5.3842	3.8874	6.0699	3.4000	3.3991	2.1542	2.1575	1.0867	7.3025	6.2729	6.2729	4.2892	4.3089	2.4828	2.4856

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.088	C1	C2	O4	120.414
C2	C1	H10	108.739	C2	C1	H11	110.982
C2	C1	H12	110.982	C2	C3	C5	122.601
C2	C3	C6	118.250	C3	C2	O4	120.498
C3	C5	C7	120.376	C3	C5	H13	120.401
C3	C6	C8	120.473	C3	C6	H14	118.179
C5	C3	C6	119.150	C5	C7	C9	120.011
C5	C7	H15	119.869	C6	C8	C9	120.010
C6	C8	H16	119.951	C7	C5	H13	119.223
C7	C9	C8	119.980	C7	C9	H17	119.961
C8	C6	H14	121.348	C8	C9	H17	120.058
C9	C7	H15	120.121	C9	C8	H16	120.038
H10	C1	H11	109.344	H10	C1	H12	109.344
H11	C1	H12	107.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.489
2	C	-0.071
3	C	0.846
4	O	-0.394
5	C	-0.924
6	C	0.464
7	C	-0.404
8	C	-0.247
9	C	-0.156
10	H	0.202
11	H	0.184
12	H	0.184
13	H	0.151
14	H	0.183
15	H	0.155
16	H	0.158
17	H	0.156

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

	x	y	z	Total
	1.984	-2.572	0.000	3.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.230	5.933	0.000
y	5.933	-54.383	0.000
z	0.000	0.000	-55.573

Traceless
	x	y	z
x	7.747	5.933	0.000
y	5.933	-2.982	0.000
z	0.000	0.000	-4.766

Polar
3z²-r²	-9.532
x²-y²	7.153
xy	5.933
xz	0.000
yz	0.000

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

	x	y	z
x	15.108	0.609	0.000
y	0.609	18.421	0.000
z	0.000	0.000	8.027

<r²> (average value of r²) Å²

<r²>	346.173
(<r²>)^1/2	18.606

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)