CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-384.775162
Energy at 298.15K	-384.783481
HF Energy	-384.775162
Nuclear repulsion energy	401.962411

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3095	6.53
2	A'	3211	3087	11.06
3	A'	3202	3079	17.20
4	A'	3193	3070	5.79
5	A'	3183	3060	0.11
6	A'	3173	3050	10.04
7	A'	3049	2931	2.06
8	A'	1793	1723	164.04
9	A'	1650	1587	18.61
10	A'	1633	1570	6.90
11	A'	1520	1461	0.85
12	A'	1478	1421	19.99
13	A'	1460	1404	7.79
14	A'	1373	1320	63.05
15	A'	1370	1317	6.41
16	A'	1330	1279	2.79
17	A'	1285	1235	167.83
18	A'	1197	1151	14.95
19	A'	1179	1134	0.63
20	A'	1106	1064	6.71
21	A'	1092	1050	1.45
22	A'	1049	1009	5.10
23	A'	1013	974	0.79
24	A'	956	919	26.01
25	A'	740	711	0.83
26	A'	622	598	0.93
27	A'	592	569	25.31
28	A'	463	445	0.62
29	A'	362	348	0.94
30	A'	213	205	4.84
31	A"	3122	3002	5.70
32	A"	1471	1414	9.09
33	A"	1045	1004	0.91
34	A"	1010	971	0.61
35	A"	984	946	0.41
36	A"	948	911	1.90
37	A"	873	840	0.13
38	A"	785	755	27.76
39	A"	713	685	27.12
40	A"	604	581	7.90
41	A"	430	413	0.05
42	A"	412	396	0.00
43	A"	175	168	0.23
44	A"	154	148	0.03
45	A"	63	61	3.06

Unscaled Zero Point Vibrational Energy (zpe) 30245.7 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 29078.2 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 B3PW91/6-31G(2df,p)

A	B	C
0.12362	0.04071	0.03080

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	2.222	0.000
C2	0.212	1.693	0.000
C3	0.000	0.211	0.000
O4	-0.733	2.453	0.000
C5	1.052	-0.708	0.000
C6	-1.317	-0.261	0.000
C7	0.793	-2.074	0.000
C8	-1.577	-1.623	0.000
C9	-0.521	-2.532	0.000
H10	1.599	3.312	0.000
H11	2.179	1.873	0.882
H12	2.179	1.873	-0.882
H13	2.081	-0.363	0.000
H14	-2.118	0.470	0.000
H15	1.616	-2.781	0.000
H16	-2.602	-1.980	0.000
H17	-0.723	-3.599	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5145	2.5893	2.3756	2.9866	3.8543	4.3770	5.0072	5.2187	1.0903	1.0953	1.0953	2.6233	4.1387	5.0030	5.9645	6.2792
C2	1.5145		1.4967	1.2130	2.5436	2.4809	3.8112	3.7673	4.2882	2.1318	2.1629	2.1629	2.7780	2.6318	4.6890	4.6269	5.3741
C3	2.5893	1.4967		2.3585	1.3974	1.3987	2.4187	2.4184	2.7925	3.4887	2.8788	2.8788	2.1588	2.1339	3.4010	3.4015	3.8784
O4	2.3756	1.2130	2.3585		3.6303	2.7759	4.7770	4.1620	4.9898	2.4853	3.0973	3.0973	3.9807	2.4188	5.7371	4.8107	6.0523
C5	2.9866	2.5436	1.3974	3.6303		2.4109	1.3904	2.7835	2.4089	4.0568	2.9510	2.9510	1.0852	3.3824	2.1484	3.8693	3.3926
C6	3.8543	2.4809	1.3987	2.7759	2.4109		2.7814	1.3864	2.4068	4.6116	4.1893	4.1893	3.3993	1.0849	3.8670	2.1463	3.3908
C7	4.3770	3.8112	2.4187	4.7770	1.3904	2.7814		2.4118	1.3911	5.4457	4.2752	4.2752	2.1422	3.8659	1.0856	3.3958	2.1500
C8	5.0072	3.7673	2.4184	4.1620	2.7835	1.3864	2.4118		1.3936	5.8681	5.2059	5.2059	3.8687	2.1618	3.3966	1.0857	2.1532
C9	5.2187	4.2882	2.7925	4.9898	2.4089	2.4068	1.3911	1.3936		6.2167	5.2414	5.2414	3.3878	3.4010	2.1515	2.1532	1.0859
H10	1.0903	2.1318	3.4887	2.4853	4.0568	4.6116	5.4457	5.8681	6.2167		1.7844	1.7844	3.7058	4.6792	6.0929	6.7565	7.2906
H11	1.0953	2.1629	2.8788	3.0973	2.9510	4.1893	4.2752	5.2059	5.2414	1.7844		1.7642	2.4052	4.6056	4.7702	6.2031	6.2564
H12	1.0953	2.1629	2.8788	3.0973	2.9510	4.1893	4.2752	5.2059	5.2414	1.7844	1.7642		2.4052	4.6056	4.7702	6.2031	6.2564
H13	2.6233	2.7780	2.1588	3.9807	1.0852	3.3993	2.1422	3.8687	3.3878	3.7058	2.4052	2.4052		4.2811	2.4628	4.9544	4.2822
H14	4.1387	2.6318	2.1339	2.4188	3.3824	1.0849	3.8659	2.1618	3.4010	4.6792	4.6056	4.6056	4.2811		4.9515	2.4972	4.3021
H15	5.0030	4.6890	3.4010	5.7371	2.1484	3.8670	1.0856	3.3966	2.1515	6.0929	4.7702	4.7702	2.4628	4.9515		4.2936	2.4779
H16	5.9645	4.6269	3.4015	4.8107	3.8693	2.1463	3.3958	1.0857	2.1532	6.7565	6.2031	6.2031	4.9544	2.4972	4.2936		2.4808
H17	6.2792	5.3741	3.8784	6.0523	3.3926	3.3908	2.1500	2.1532	1.0859	7.2906	6.2564	6.2564	4.2822	4.3021	2.4779	2.4808

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.605	C1	C2	O4	120.747
C2	C1	H10	108.758	C2	C1	H11	110.920
C2	C1	H12	110.920	C2	C3	C5	122.978
C2	C3	C6	117.885	C3	C2	O4	120.648
C3	C5	C7	120.369	C3	C5	H13	120.303
C3	C6	C8	120.534	C3	C6	H14	117.907
C5	C3	C6	119.137	C5	C7	C9	120.006
C5	C7	H15	119.882	C6	C8	C9	119.939
C6	C8	H16	120.012	C7	C5	H13	119.327
C7	C9	C8	120.015	C7	C9	H17	119.951
C8	C6	H14	121.559	C8	C9	H17	120.034
C9	C7	H15	120.112	C9	C8	H16	120.049
H10	C1	H11	109.465	H10	C1	H12	109.465
H11	C1	H12	107.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.567
2	C	0.354
3	C	0.154
4	O	-0.323
5	C	-0.226
6	C	-0.182
7	C	-0.126
8	C	-0.130
9	C	-0.135
10	H	0.169
11	H	0.165
12	H	0.165
13	H	0.128
14	H	0.156
15	H	0.131
16	H	0.133
17	H	0.134

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

	x	y	z	Total
	1.808	-2.271	0.000	2.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.731	5.273	0.000
y	5.273	-52.411	0.000
z	0.000	0.000	-53.665

Traceless
	x	y	z
x	6.307	5.273	0.000
y	5.273	-2.214	0.000
z	0.000	0.000	-4.093

Polar
3z²-r²	-8.187
x²-y²	5.680
xy	5.273
xz	0.000
yz	0.000

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

	x	y	z
x	14.016	0.759	0.000
y	0.759	17.246	0.000
z	0.000	0.000	6.173

<r²> (average value of r²) Å²

<r²>	343.700
(<r²>)^1/2	18.539

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)