CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-384.759081
Energy at 298.15K	-384.767377
HF Energy	-384.759081
Nuclear repulsion energy	401.273208

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3095	6.91
2	A'	3221	3087	12.59
3	A'	3212	3079	19.66
4	A'	3203	3070	6.12
5	A'	3193	3061	0.09
6	A'	3186	3053	9.39
7	A'	3059	2931	2.17
8	A'	1796	1722	163.79
9	A'	1667	1597	20.05
10	A'	1648	1579	7.82
11	A'	1533	1469	1.45
12	A'	1490	1428	19.67
13	A'	1474	1413	8.28
14	A'	1389	1331	64.10
15	A'	1385	1328	9.80
16	A'	1339	1284	2.91
17	A'	1294	1240	174.30
18	A'	1203	1153	14.25
19	A'	1186	1137	0.73
20	A'	1113	1067	7.19
21	A'	1098	1052	1.56
22	A'	1054	1010	5.48
23	A'	1016	974	0.86
24	A'	963	923	23.63
25	A'	745	714	0.70
26	A'	627	601	1.02
27	A'	594	570	25.49
28	A'	465	446	0.79
29	A'	365	350	0.88
30	A'	215	206	4.97
31	A"	3132	3001	6.96
32	A"	1485	1423	10.81
33	A"	1043	1000	1.45
34	A"	1012	970	0.40
35	A"	991	950	0.33
36	A"	946	907	2.39
37	A"	867	831	0.18
38	A"	776	744	33.48
39	A"	706	677	28.84
40	A"	600	575	9.00
41	A"	428	410	0.06
42	A"	412	395	0.01
43	A"	166	159	0.35
44	A"	153	147	0.03
45	A"	64	61	3.36

Unscaled Zero Point Vibrational Energy (zpe) 30370.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 29107.5 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 B3PW91/6-31G**

A	B	C
0.12319	0.04058	0.03070

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.626	2.231	0.000
C2	0.210	1.694	0.000
C3	0.000	0.211	0.000
O4	-0.743	2.455	0.000
C5	1.058	-0.707	0.000
C6	-1.318	-0.264	0.000
C7	0.800	-2.075	0.000
C8	-1.575	-1.630	0.000
C9	-0.514	-2.538	0.000
H10	1.586	3.321	0.000
H11	2.176	1.888	0.883
H12	2.176	1.888	-0.883
H13	2.086	-0.359	0.000
H14	-2.122	0.465	0.000
H15	1.626	-2.781	0.000
H16	-2.600	-1.990	0.000
H17	-0.714	-3.606	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5141	2.5929	2.3792	2.9923	3.8594	4.3851	5.0149	5.2275	1.0902	1.0954	1.0954	2.6304	4.1434	5.0124	5.9725	6.2887
C2	1.5141		1.4973	1.2197	2.5456	2.4841	3.8152	3.7724	4.2935	2.1304	2.1637	2.1637	2.7805	2.6365	4.6937	4.6330	5.3800
C3	2.5929	1.4973		2.3634	1.4004	1.4013	2.4229	2.4225	2.7972	3.4903	2.8853	2.8853	2.1627	2.1371	3.4059	3.4062	3.8837
O4	2.3792	1.2197	2.3634		3.6383	2.7798	4.7862	4.1686	4.9984	2.4842	3.1018	3.1018	3.9899	2.4216	5.7473	4.8172	6.0615
C5	2.9923	2.5456	1.4004	3.6383		2.4164	1.3928	2.7892	2.4135	4.0618	2.9599	2.9599	1.0859	3.3885	2.1511	3.8756	3.3976
C6	3.8594	2.4841	1.4013	2.7798	2.4164		2.7870	1.3890	2.4115	4.6136	4.1977	4.1977	3.4055	1.0855	3.8733	2.1492	3.3961
C7	4.3851	3.8152	2.4229	4.7862	1.3928	2.7870		2.4165	1.3938	5.4530	4.2870	4.2870	2.1449	3.8722	1.0863	3.4009	2.1529
C8	5.0149	3.7724	2.4225	4.1686	2.7892	1.3890	2.4165		1.3962	5.8731	5.2172	5.2172	3.8751	2.1648	3.4016	1.0864	2.1561
C9	5.2275	4.2935	2.7972	4.9984	2.4135	2.4115	1.3938	1.3962		6.2238	5.2541	5.2541	3.3930	3.4062	2.1544	2.1559	1.0866
H10	1.0902	2.1304	3.4903	2.4842	4.0618	4.6136	5.4530	5.8731	6.2238		1.7836	1.7836	3.7131	4.6803	6.1020	6.7615	7.2985
H11	1.0954	2.1637	2.8853	3.1018	2.9599	4.1977	4.2870	5.2172	5.2541	1.7836		1.7653	2.4151	4.6130	4.7833	6.2146	6.2699
H12	1.0954	2.1637	2.8853	3.1018	2.9599	4.1977	4.2870	5.2172	5.2541	1.7836	1.7653		2.4151	4.6130	4.7833	6.2146	6.2699
H13	2.6304	2.7805	2.1627	3.9899	1.0859	3.4055	2.1449	3.8751	3.3930	3.7131	2.4151	2.4151		4.2881	2.4659	4.9614	4.2877
H14	4.1434	2.6365	2.1371	2.4216	3.3885	1.0855	3.8722	2.1648	3.4062	4.6803	4.6130	4.6130	4.2881		4.9585	2.5006	4.3079
H15	5.0124	4.6937	3.4059	5.7473	2.1511	3.8733	1.0863	3.4016	2.1544	6.1020	4.7833	4.7833	2.4659	4.9585		4.2991	2.4808
H16	5.9725	4.6330	3.4062	4.8172	3.8756	2.1492	3.4009	1.0864	2.1559	6.7615	6.2146	6.2146	4.9614	2.5006	4.2991		2.4839
H17	6.2887	5.3800	3.8837	6.0615	3.3976	3.3961	2.1529	2.1561	1.0866	7.2985	6.2699	6.2699	4.2877	4.3079	2.4808	2.4839

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.863	C1	C2	O4	120.595
C2	C1	H10	108.680	C2	C1	H11	111.003
C2	C1	H12	111.003	C2	C3	C5	122.883
C2	C3	C6	117.930	C3	C2	O4	120.541
C3	C5	C7	120.323	C3	C5	H13	120.349
C3	C6	C8	120.494	C3	C6	H14	117.941
C5	C3	C6	119.188	C5	C7	C9	120.021
C5	C7	H15	119.881	C6	C8	C9	119.952
C6	C8	H16	120.008	C7	C5	H13	119.328
C7	C9	C8	120.022	C7	C9	H17	119.937
C8	C6	H14	121.565	C8	C9	H17	120.040
C9	C7	H15	120.097	C9	C8	H16	120.040
H10	C1	H11	109.383	H10	C1	H12	109.383
H11	C1	H12	107.364

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.478
2	C	0.409
3	C	0.010
4	O	-0.456
5	C	-0.143
6	C	-0.119
7	C	-0.129
8	C	-0.126
9	C	-0.111
10	H	0.167
11	H	0.156
12	H	0.156
13	H	0.123
14	H	0.155
15	H	0.128
16	H	0.130
17	H	0.129

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

	x	y	z	Total
	1.872	-2.331	0.000	2.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.563	5.474	0.000
y	5.474	-52.477	0.000
z	0.000	0.000	-54.104

Traceless
	x	y	z
x	6.727	5.474	0.000
y	5.474	-2.143	0.000
z	0.000	0.000	-4.584

Polar
3z²-r²	-9.168
x²-y²	5.913
xy	5.474
xz	0.000
yz	0.000

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

	x	y	z
x	13.755	0.634	0.000
y	0.634	16.910	0.000
z	0.000	0.000	5.386

<r²> (average value of r²) Å²

<r²>	344.791
(<r²>)^1/2	18.569

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

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**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)