CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-384.925389
Energy at 298.15K	-384.933674
HF Energy	-384.925389
Nuclear repulsion energy	402.932074

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3081	7.08
2	A'	3225	3076	8.09
3	A'	3216	3068	12.07
4	A'	3207	3060	4.97
5	A'	3197	3050	0.10
6	A'	3183	3037	9.62
7	A'	3065	2924	1.94
8	A'	1792	1709	200.23
9	A'	1666	1589	21.30
10	A'	1648	1572	8.29
11	A'	1536	1466	0.68
12	A'	1494	1425	19.12
13	A'	1472	1405	11.08
14	A'	1392	1328	69.15
15	A'	1372	1309	3.60
16	A'	1348	1286	2.98
17	A'	1292	1233	177.53
18	A'	1208	1153	15.42
19	A'	1192	1137	0.60
20	A'	1117	1065	7.33
21	A'	1104	1053	2.35
22	A'	1058	1009	7.22
23	A'	1026	979	0.93
24	A'	965	921	25.81
25	A'	750	716	0.91
26	A'	633	604	0.97
27	A'	603	575	25.33
28	A'	469	447	0.79
29	A'	367	351	0.67
30	A'	216	206	5.04
31	A"	3133	2989	5.51
32	A"	1480	1412	13.82
33	A"	1046	998	0.71
34	A"	1008	961	0.44
35	A"	992	946	0.22
36	A"	946	902	2.08
37	A"	871	831	0.16
38	A"	768	732	57.08
39	A"	683	651	24.35
40	A"	597	569	9.36
41	A"	423	403	0.24
42	A"	410	391	0.00
43	A"	153	146	0.01
44	A"	144	138	0.13
45	A"	52	50	3.83

Unscaled Zero Point Vibrational Energy (zpe) 30372.5 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 28975.4 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 mPW1PW91/TZVP

A	B	C
0.12430	0.04088	0.03094

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.681	2.173	0.000
C2	0.254	1.684	0.000
C3	0.000	0.211	0.000
O4	-0.669	2.469	0.000
C5	1.030	-0.728	0.000
C6	-1.323	-0.231	0.000
C7	0.742	-2.085	0.000
C8	-1.610	-1.584	0.000
C9	-0.577	-2.514	0.000
H10	1.679	3.260	0.000
H11	2.216	1.811	0.880
H12	2.216	1.811	-0.880
H13	2.063	-0.406	0.000
H14	-2.111	0.511	0.000
H15	1.549	-2.808	0.000
H16	-2.640	-1.919	0.000
H17	-0.801	-3.573	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5083	2.5835	2.3678	2.9733	3.8473	4.3600	4.9944	5.2022	1.0869	1.0919	1.0919	2.6074	4.1401	4.9825	5.9506	6.2596
C2	1.5083		1.4950	1.2111	2.5342	2.4808	3.8006	3.7623	4.2794	2.1244	2.1541	2.1541	2.7648	2.6400	4.6748	4.6210	5.3625
C3	2.5835	1.4950		2.3550	1.3938	1.3948	2.4127	2.4112	2.7851	3.4806	2.8714	2.8714	2.1536	2.1323	3.3926	3.3918	3.8683
O4	2.3678	1.2111	2.3550		3.6204	2.7782	4.7673	4.1609	4.9836	2.4770	3.0865	3.0865	3.9661	2.4322	5.7236	4.8100	6.0439
C5	2.9733	2.5342	1.3938	3.6204		2.4049	1.3868	2.7752	2.4022	4.0405	2.9375	2.9375	1.0824	3.3766	2.1432	3.8582	3.3836
C6	3.8473	2.4808	1.3948	2.7782	2.4049		2.7751	1.3830	2.4015	4.6040	4.1794	4.1794	3.3908	1.0823	3.8580	2.1406	3.3829
C7	4.3600	3.8006	2.4127	4.7673	1.3868	2.7751		2.4050	1.3872	5.4261	4.2573	4.2573	2.1362	3.8572	1.0829	3.3863	2.1443
C8	4.9944	3.7623	2.4112	4.1609	2.7752	1.3830	2.4050		1.3898	5.8548	5.1902	5.1902	3.8576	2.1538	3.3872	1.0830	2.1476
C9	5.2022	4.2794	2.7851	4.9836	2.4022	2.4015	1.3872	1.3898		6.1987	5.2229	5.2229	3.3784	3.3913	2.1456	2.1472	1.0832
H10	1.0869	2.1244	3.4806	2.4770	4.0405	4.6040	5.4261	5.8548	6.1987		1.7782	1.7782	3.6861	4.6819	6.0690	6.7430	7.2695
H11	1.0919	2.1541	2.8714	3.0865	2.9375	4.1794	4.2573	5.1902	5.2229	1.7782		1.7608	2.3905	4.6029	4.7492	6.1857	6.2346
H12	1.0919	2.1541	2.8714	3.0865	2.9375	4.1794	4.2573	5.1902	5.2229	1.7782	1.7608		2.3905	4.6029	4.7492	6.1857	6.2346
H13	2.6074	2.7648	2.1536	3.9661	1.0824	3.3908	2.1362	3.8576	3.3784	3.6861	2.3905	2.3905		4.2739	2.4562	4.9405	4.2706
H14	4.1401	2.6400	2.1323	2.4322	3.3766	1.0823	3.8572	2.1538	3.3913	4.6819	4.6029	4.6029	4.2739		4.9401	2.4862	4.2891
H15	4.9825	4.6748	3.3926	5.7236	2.1432	3.8580	1.0829	3.3872	2.1456	6.0690	4.7492	4.7492	2.4562	4.9401		4.2818	2.4713
H16	5.9506	4.6210	3.3918	4.8100	3.8582	2.1406	3.3863	1.0830	2.1472	6.7430	6.1857	6.1857	4.9405	2.4862	4.2818		2.4739
H17	6.2596	5.3625	3.8683	6.0439	3.3836	3.3829	2.1443	2.1476	1.0832	7.2695	6.2346	6.2346	4.2706	4.2891	2.4713	2.4739

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.682	C1	C2	O4	120.700
C2	C1	H10	108.808	C2	C1	H11	110.860
C2	C1	H12	110.860	C2	C3	C5	122.585
C2	C3	C6	118.247	C3	C2	O4	120.617
C3	C5	C7	120.382	C3	C5	H13	120.332
C3	C6	C8	120.454	C3	C6	H14	118.260
C5	C3	C6	119.167	C5	C7	C9	119.988
C5	C7	H15	119.907	C6	C8	C9	120.009
C6	C8	H16	119.972	C7	C5	H13	119.286
C7	C9	C8	119.999	C7	C9	H17	119.959
C8	C6	H14	121.286	C8	C9	H17	120.042
C9	C7	H15	120.105	C9	C8	H16	120.020
H10	C1	H11	109.407	H10	C1	H12	109.407
H11	C1	H12	107.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.423
2	C	0.130
3	C	-0.012
4	O	-0.277
5	C	-0.084
6	C	-0.122
7	C	-0.106
8	C	-0.085
9	C	-0.096
10	H	0.163
11	H	0.143
12	H	0.143
13	H	0.139
14	H	0.144
15	H	0.111
16	H	0.116
17	H	0.114

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

	x	y	z	Total
	1.921	-2.508	0.000	3.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.050	5.696	0.000
y	5.696	-54.167	0.000
z	0.000	0.000	-55.284

Traceless
	x	y	z
x	7.675	5.696	0.000
y	5.696	-3.000	0.000
z	0.000	0.000	-4.676

Polar
3z²-r²	-9.351
x²-y²	7.117
xy	5.696
xz	0.000
yz	0.000

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

	x	y	z
x	14.693	0.665	0.000
y	0.665	17.723	0.000
z	0.000	0.000	7.675

<r²> (average value of r²) Å²

<r²>	343.007
(<r²>)^1/2	18.520

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: mPW1PW91/TZVP

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: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)