CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-384.826867
Energy at 298.15K	-384.835178
HF Energy	-384.826867
Nuclear repulsion energy	401.887453

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3094	7.33
2	A'	3204	3085	16.29
3	A'	3195	3076	26.04
4	A'	3185	3067	8.69
5	A'	3175	3056	0.07
6	A'	3163	3045	13.84
7	A'	3047	2933	2.89
8	A'	1782	1715	181.23
9	A'	1660	1598	21.31
10	A'	1640	1579	8.35
11	A'	1531	1473	0.79
12	A'	1487	1432	20.04
13	A'	1480	1425	12.47
14	A'	1393	1341	69.12
15	A'	1373	1322	3.22
16	A'	1343	1293	2.80
17	A'	1288	1240	180.66
18	A'	1204	1159	13.74
19	A'	1186	1142	0.52
20	A'	1112	1070	7.77
21	A'	1099	1058	1.19
22	A'	1052	1012	5.98
23	A'	1019	981	0.81
24	A'	963	927	28.33
25	A'	745	717	0.82
26	A'	629	606	1.03
27	A'	597	575	25.94
28	A'	465	448	0.66
29	A'	365	351	0.75
30	A'	215	207	4.89
31	A"	3111	2995	10.02
32	A"	1490	1434	12.90
33	A"	1051	1012	1.25
34	A"	1007	970	0.45
35	A"	984	947	0.39
36	A"	940	905	2.55
37	A"	860	828	0.24
38	A"	776	747	37.01
39	A"	706	680	46.98
40	A"	604	582	12.18
41	A"	428	412	0.47
42	A"	413	397	0.01
43	A"	169	163	0.28
44	A"	153	147	0.01
45	A"	62	59	3.31

Unscaled Zero Point Vibrational Energy (zpe) 30281.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 29151.5 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 B3PW91/6-311G*

A	B	C
0.12367	0.04067	0.03078

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	2.213	0.000
C2	0.223	1.692	0.000
C3	0.000	0.212	0.000
O4	-0.718	2.459	0.000
C5	1.048	-0.714	0.000
C6	-1.319	-0.254	0.000
C7	0.781	-2.079	0.000
C8	-1.586	-1.615	0.000
C9	-0.535	-2.531	0.000
H10	1.617	3.302	0.000
H11	2.192	1.867	0.882
H12	2.192	1.867	-0.882
H13	2.079	-0.376	0.000
H14	-2.120	0.478	0.000
H15	1.601	-2.790	0.000
H16	-2.613	-1.967	0.000
H17	-0.742	-3.597	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5126	2.5895	2.3735	2.9868	3.8550	4.3773	5.0078	5.2195	1.0891	1.0945	1.0945	2.6258	4.1435	5.0035	5.9651	6.2801
C2	1.5126		1.4974	1.2134	2.5436	2.4833	3.8120	3.7695	4.2902	2.1296	2.1641	2.1641	2.7794	2.6387	4.6897	4.6292	5.3762
C3	2.5895	1.4974		2.3590	1.3980	1.3988	2.4197	2.4188	2.7937	3.4879	2.8845	2.8845	2.1609	2.1362	3.4022	3.4018	3.8798
O4	2.3735	1.2134	2.3590		3.6308	2.7789	4.7785	4.1652	4.9926	2.4826	3.0970	3.0970	3.9826	2.4269	5.7384	4.8141	6.0554
C5	2.9868	2.5436	1.3980	3.6308		2.4110	1.3906	2.7833	2.4092	4.0559	2.9572	2.9572	1.0853	3.3841	2.1489	3.8692	3.3932
C6	3.8550	2.4833	1.3988	2.7789	2.4110		2.7818	1.3866	2.4075	4.6118	4.1953	4.1953	3.4005	1.0848	3.8676	2.1462	3.3918
C7	4.3773	3.8120	2.4197	4.7785	1.3906	2.7818		2.4116	1.3911	5.4450	4.2817	4.2817	2.1409	3.8663	1.0858	3.3959	2.1503
C8	5.0078	3.7695	2.4188	4.1652	2.7833	1.3866	2.4116		1.3938	5.8681	5.2123	5.2123	3.8686	2.1598	3.3965	1.0859	2.1537
C9	5.2195	4.2902	2.7937	4.9926	2.4092	2.4075	1.3911	1.3938		6.2167	5.2484	5.2484	3.3873	3.4001	2.1515	2.1535	1.0861
H10	1.0891	2.1296	3.4879	2.4826	4.0559	4.6118	5.4450	5.8681	6.2167		1.7793	1.7793	3.7070	4.6841	6.0921	6.7566	7.2907
H11	1.0945	2.1641	2.8845	3.0970	2.9572	4.1953	4.2817	5.2123	5.2484	1.7793		1.7630	2.4127	4.6145	4.7765	6.2094	6.2636
H12	1.0945	2.1641	2.8845	3.0970	2.9572	4.1953	4.2817	5.2123	5.2484	1.7793	1.7630		2.4127	4.6145	4.7765	6.2094	6.2636
H13	2.6258	2.7794	2.1609	3.9826	1.0853	3.4005	2.1409	3.8686	3.3873	3.7070	2.4127	2.4127		4.2849	2.4609	4.9545	4.2813
H14	4.1435	2.6387	2.1362	2.4269	3.3841	1.0848	3.8663	2.1598	3.4001	4.6841	4.6145	4.6145	4.2849		4.9521	2.4936	4.3009
H15	5.0035	4.6897	3.4022	5.7384	2.1489	3.8676	1.0858	3.3965	2.1515	6.0921	4.7765	4.7765	2.4609	4.9521		4.2939	2.4779
H16	5.9651	4.6292	3.4018	4.8141	3.8692	2.1462	3.3959	1.0859	2.1535	6.7566	6.2094	6.2094	4.9545	2.4936	4.2939		2.4815
H17	6.2801	5.3762	3.8798	6.0554	3.3932	3.3918	2.1503	2.1537	1.0861	7.2907	6.2636	6.2636	4.2813	4.3009	2.4779	2.4815

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.700	C1	C2	O4	120.687
C2	C1	H10	108.789	C2	C1	H11	111.207
C2	C1	H12	111.207	C2	C3	C5	122.887
C2	C3	C6	118.016	C3	C2	O4	120.613
C3	C5	C7	120.389	C3	C5	H13	120.431
C3	C6	C8	120.539	C3	C6	H14	118.108
C5	C3	C6	119.097	C5	C7	C9	120.016
C5	C7	H15	119.891	C6	C8	C9	119.974
C6	C8	H16	119.975	C7	C5	H13	119.180
C7	C9	C8	119.985	C7	C9	H17	119.956
C8	C6	H14	121.353	C8	C9	H17	120.059
C9	C7	H15	120.093	C9	C8	H16	120.051
H10	C1	H11	109.148	H10	C1	H12	109.148
H11	C1	H12	107.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.780
2	C	0.333
3	C	-0.123
4	O	-0.307
5	C	-0.199
6	C	-0.161
7	C	-0.200
8	C	-0.201
9	C	-0.183
10	H	0.256
11	H	0.249
12	H	0.249
13	H	0.214
14	H	0.229
15	H	0.206
16	H	0.209
17	H	0.208

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

	x	y	z	Total
	1.854	-2.407	0.000	3.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.980	5.421	0.000
y	5.421	-53.159	0.000
z	0.000	0.000	-55.348

Traceless
	x	y	z
x	7.274	5.421	0.000
y	5.421	-1.996	0.000
z	0.000	0.000	-5.278

Polar
3z²-r²	-10.556
x²-y²	6.180
xy	5.421
xz	0.000
yz	0.000

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

	x	y	z
x	14.241	0.732	0.000
y	0.732	17.334	0.000
z	0.000	0.000	6.268

<r²> (average value of r²) Å²

<r²>	344.478
(<r²>)^1/2	18.560

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)