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	-384.747586
Energy at 298.15K	-384.755865
HF Energy	-384.747586
Nuclear repulsion energy	401.176125

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'	3234	3094	6.29
2	A'	3224	3084	14.43
3	A'	3215	3076	23.36
4	A'	3206	3067	7.24
5	A'	3196	3057	0.07
6	A'	3186	3048	10.14
7	A'	3062	2930	2.30
8	A'	1797	1719	164.39
9	A'	1670	1598	20.44
10	A'	1651	1579	7.74
11	A'	1540	1473	1.32
12	A'	1496	1431	19.52
13	A'	1493	1428	9.25
14	A'	1405	1344	60.26
15	A'	1387	1327	3.29
16	A'	1348	1290	4.13
17	A'	1298	1242	182.61
18	A'	1210	1158	13.71
19	A'	1193	1142	0.64
20	A'	1118	1069	6.68
21	A'	1102	1055	1.25
22	A'	1057	1011	4.69
23	A'	1018	974	0.75
24	A'	969	927	25.21
25	A'	746	713	0.72
26	A'	628	601	1.01
27	A'	595	569	25.59
28	A'	466	445	0.75
29	A'	365	349	0.81
30	A'	215	205	4.88
31	A"	3131	2996	7.63
32	A"	1502	1437	11.35
33	A"	1053	1007	1.67
34	A"	1011	967	0.43
35	A"	988	945	0.38
36	A"	946	905	2.46
37	A"	867	829	0.18
38	A"	777	744	34.85
39	A"	706	675	30.23
40	A"	602	576	9.32
41	A"	429	410	0.06
42	A"	413	395	0.01
43	A"	167	160	0.34
44	A"	154	147	0.02
45	A"	64	61	3.33

Unscaled Zero Point Vibrational Energy (zpe) 30447.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29128.8 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 B3PW91/6-31G*

A	B	C
0.12314	0.04056	0.03068

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	1.634	2.226	0.000
C2	0.215	1.693	0.000
C3	0.000	0.212	0.000
O4	-0.734	2.459	0.000
C5	1.055	-0.710	0.000
C6	-1.319	-0.261	0.000
C7	0.794	-2.078	0.000
C8	-1.580	-1.625	0.000
C9	-0.522	-2.537	0.000
H10	1.599	3.317	0.000
H11	2.185	1.881	0.883
H12	2.185	1.881	-0.883
H13	2.085	-0.365	0.000
H14	-2.123	0.469	0.000
H15	1.618	-2.786	0.000
H16	-2.607	-1.982	0.000
H17	-0.725	-3.605	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5151	2.5934	2.3798	2.9920	3.8607	4.3850	5.0160	5.2282	1.0913	1.0966	1.0966	2.6296	4.1475	5.0120	5.9743	6.2900
C2	1.5151		1.4971	1.2197	2.5454	2.4848	3.8155	3.7731	4.2943	2.1325	2.1663	2.1663	2.7805	2.6397	4.6941	4.6342	5.3814
C3	2.5934	1.4971		2.3637	1.4006	1.4015	2.4236	2.4230	2.7981	3.4921	2.8878	2.8878	2.1633	2.1389	3.4070	3.4072	3.8853
O4	2.3798	1.2197	2.3637		3.6384	2.7814	4.7870	4.1704	5.0000	2.4857	3.1038	3.1038	3.9900	2.4260	5.7483	4.8195	6.0638
C5	2.9920	2.5454	1.4006	3.6384		2.4163	1.3930	2.7893	2.4138	4.0627	2.9613	2.9613	1.0865	3.3897	2.1517	3.8763	3.3986
C6	3.8607	2.4848	1.4015	2.7814	2.4163		2.7873	1.3892	2.4119	4.6164	4.2007	4.2007	3.4061	1.0859	3.8743	2.1497	3.3971
C7	4.3850	3.8155	2.4236	4.7870	1.3930	2.7873		2.4167	1.3940	5.4542	4.2883	4.2883	2.1453	3.8729	1.0869	3.4018	2.1537
C8	5.0160	3.7731	2.4230	4.1704	2.7893	1.3892	2.4167		1.3964	5.8757	5.2198	5.2198	3.8757	2.1640	3.4026	1.0870	2.1569
C9	5.2282	4.2943	2.7981	5.0000	2.4138	2.4119	1.3940	1.3964		6.2260	5.2562	5.2562	3.3937	3.4062	2.1553	2.1568	1.0872
H10	1.0913	2.1325	3.4921	2.4857	4.0627	4.6164	5.4542	5.8757	6.2260		1.7844	1.7844	3.7133	4.6860	6.1028	6.7648	7.3013
H11	1.0966	2.1663	2.8878	3.1038	2.9613	4.2007	4.2883	5.2198	5.2562	1.7844		1.7670	2.4155	4.6185	4.7838	6.2179	6.2725
H12	1.0966	2.1663	2.8878	3.1038	2.9613	4.2007	4.2883	5.2198	5.2562	1.7844	1.7670		2.4155	4.6185	4.7838	6.2179	6.2725
H13	2.6296	2.7805	2.1633	3.9900	1.0865	3.4061	2.1453	3.8757	3.3937	3.7133	2.4155	2.4155		4.2903	2.4660	4.9627	4.2889
H14	4.1475	2.6397	2.1389	2.4260	3.3897	1.0859	3.8729	2.1640	3.4062	4.6860	4.6185	4.6185	4.2903		4.9598	2.4991	4.3081
H15	5.0120	4.6941	3.4070	5.7483	2.1517	3.8743	1.0869	3.4026	2.1553	6.1028	4.7838	4.7838	2.4660	4.9598		4.3008	2.4821
H16	5.9743	4.6342	3.4072	4.8195	3.8763	2.1497	3.4018	1.0870	2.1568	6.7648	6.2179	6.2179	4.9627	2.4991	4.3008		2.4850
H17	6.2900	5.3814	3.8853	6.0638	3.3986	3.3971	2.1537	2.1569	1.0872	7.3013	6.2725	6.2725	4.2889	4.3081	2.4821	2.4850

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.849	C1	C2	O4	120.573
C2	C1	H10	108.713	C2	C1	H11	111.075
C2	C1	H12	111.075	C2	C3	C5	122.866
C2	C3	C6	117.977	C3	C2	O4	120.578
C3	C5	C7	120.349	C3	C5	H13	120.353
C3	C6	C8	120.510	C3	C6	H14	118.051
C5	C3	C6	119.156	C5	C7	C9	120.018
C5	C7	H15	119.868	C6	C8	C9	119.958
C6	C8	H16	119.994	C7	C5	H13	119.298
C7	C9	C8	120.008	C7	C9	H17	119.949
C8	C6	H14	121.439	C8	C9	H17	120.043
C9	C7	H15	120.114	C9	C8	H16	120.048
H10	C1	H11	109.295	H10	C1	H12	109.295
H11	C1	H12	107.356

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.618
2	C	0.424
3	C	0.039
4	O	-0.454
5	C	-0.203
6	C	-0.179
7	C	-0.167
8	C	-0.166
9	C	-0.152
10	H	0.209
11	H	0.195
12	H	0.195
13	H	0.167
14	H	0.198
15	H	0.169
16	H	0.172
17	H	0.171

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

	x	y	z	Total
	1.850	-2.368	0.000	3.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.508	5.416	0.000
y	5.416	-52.481	0.000
z	0.000	0.000	-54.157

Traceless
	x	y	z
x	6.811	5.416	0.000
y	5.416	-2.149	0.000
z	0.000	0.000	-4.662

Polar
3z²-r²	-9.325
x²-y²	5.973
xy	5.416
xz	0.000
yz	0.000

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

	x	y	z
x	13.658	0.628	0.000
y	0.628	16.809	0.000
z	0.000	0.000	5.308

<r²> (average value of r²) Å²

<r²>	344.949
(<r²>)^1/2	18.573

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)