CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-384.830343
Energy at 298.15K	-384.838709
HF Energy	-384.830343
Nuclear repulsion energy	402.630564

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3091	6.59
2	A'	3230	3084	10.24
3	A'	3221	3075	15.95
4	A'	3212	3067	4.87
5	A'	3202	3057	0.11
6	A'	3192	3047	9.40
7	A'	3067	2928	1.90
8	A'	1813	1730	168.84
9	A'	1665	1590	18.51
10	A'	1648	1573	6.80
11	A'	1531	1462	0.97
12	A'	1488	1420	20.57
13	A'	1468	1402	7.77
14	A'	1383	1320	72.54
15	A'	1376	1314	4.04
16	A'	1337	1277	2.68
17	A'	1296	1237	162.27
18	A'	1202	1148	14.42
19	A'	1185	1131	0.55
20	A'	1113	1062	6.86
21	A'	1099	1050	1.52
22	A'	1056	1009	5.26
23	A'	1019	973	0.77
24	A'	963	920	23.87
25	A'	745	712	0.92
26	A'	625	597	0.92
27	A'	595	568	26.20
28	A'	465	444	0.65
29	A'	364	348	0.97
30	A'	214	204	4.89
31	A"	3142	2999	5.19
32	A"	1478	1411	9.34
33	A"	1051	1004	0.94
34	A"	1018	972	0.62
35	A"	992	947	0.42
36	A"	955	912	1.98
37	A"	880	840	0.12
38	A"	790	754	28.20
39	A"	717	685	27.60
40	A"	607	580	8.26
41	A"	433	413	0.04
42	A"	415	396	0.00
43	A"	178	170	0.23
44	A"	155	148	0.03
45	A"	64	61	3.11

Unscaled Zero Point Vibrational Energy (zpe) 30442.9 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 29063.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.12399	0.04086	0.03091

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.632	2.215	0.000
C2	0.214	1.690	0.000
C3	0.000	0.211	0.000
O4	-0.728	2.450	0.000
C5	1.050	-0.708	0.000
C6	-1.315	-0.258	0.000
C7	0.789	-2.071	0.000
C8	-1.577	-1.618	0.000
C9	-0.523	-2.527	0.000
H10	1.602	3.303	0.000
H11	2.177	1.865	0.881
H12	2.177	1.865	-0.881
H13	2.078	-0.363	0.000
H14	-2.114	0.474	0.000
H15	1.610	-2.779	0.000
H16	-2.601	-1.973	0.000
H17	-0.726	-3.592	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5117	2.5846	2.3714	2.9800	3.8474	4.3685	4.9984	5.2088	1.0888	1.0937	1.0937	2.6166	4.1313	4.9938	5.9546	6.2678
C2	1.5117		1.4946	1.2103	2.5390	2.4768	3.8049	3.7613	4.2810	2.1278	2.1585	2.1585	2.7727	2.6274	4.6817	4.6200	5.3653
C3	2.5846	1.4946		2.3541	1.3950	1.3964	2.4146	2.4143	2.7873	3.4828	2.8726	2.8726	2.1556	2.1307	3.3956	3.3962	3.8717
O4	2.3714	1.2103	2.3541		3.6234	2.7705	4.7685	4.1547	4.9807	2.4811	3.0915	3.0915	3.9728	2.4139	5.7273	4.8030	6.0418
C5	2.9800	2.5390	1.3950	3.6234		2.4078	1.3885	2.7799	2.4053	4.0488	2.9434	2.9434	1.0838	3.3778	2.1456	3.8640	3.3876
C6	3.8474	2.4768	1.3964	2.7705	2.4078		2.7778	1.3844	2.4033	4.6035	4.1809	4.1809	3.3947	1.0834	3.8618	2.1434	3.3859
C7	4.3685	3.8049	2.4146	4.7685	1.3885	2.7778		2.4087	1.3891	5.4358	4.2656	4.2656	2.1397	3.8609	1.0840	3.3912	2.1468
C8	4.9984	3.7613	2.4143	4.1547	2.7799	1.3844	2.4087		1.3917	5.8581	5.1955	5.1955	3.8637	2.1592	3.3919	1.0842	2.1500
C9	5.2088	4.2810	2.7873	4.9807	2.4053	2.4033	1.3891	1.3917		6.2055	5.2303	5.2303	3.3833	3.3964	2.1484	2.1501	1.0844
H10	1.0888	2.1278	3.4828	2.4811	4.0488	4.6035	5.4358	5.8581	6.2055		1.7825	1.7825	3.6974	4.6709	6.0821	6.7456	7.2779
H11	1.0937	2.1585	2.8726	3.0915	2.9434	4.1809	4.2656	5.1955	5.2303	1.7825		1.7621	2.3979	4.5967	4.7602	6.1915	6.2437
H12	1.0937	2.1585	2.8726	3.0915	2.9434	4.1809	4.2656	5.1955	5.2303	1.7825	1.7621		2.3979	4.5967	4.7602	6.1915	6.2437
H13	2.6166	2.7727	2.1556	3.9728	1.0838	3.3947	2.1397	3.8637	3.3833	3.6974	2.3979	2.3979		4.2749	2.4603	4.9478	4.2765
H14	4.1313	2.6274	2.1307	2.4139	3.3778	1.0834	3.8609	2.1592	3.3964	4.6709	4.5967	4.5967	4.2749		4.9449	2.4947	4.2964
H15	4.9938	4.6817	3.3956	5.7273	2.1456	3.8618	1.0840	3.3919	2.1484	6.0821	4.7602	4.7602	2.4603	4.9449		4.2875	2.4741
H16	5.9546	4.6200	3.3962	4.8030	3.8640	2.1434	3.3912	1.0842	2.1501	6.7456	6.1915	6.1915	4.9478	2.4947	4.2875		2.4770
H17	6.2678	5.3653	3.8717	6.0418	3.3876	3.3859	2.1468	2.1500	1.0844	7.2779	6.2437	6.2437	4.2765	4.2964	2.4741	2.4770

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.572	C1	C2	O4	120.803
C2	C1	H10	108.732	C2	C1	H11	110.867
C2	C1	H12	110.867	C2	C3	C5	122.927
C2	C3	C6	117.863	C3	C2	O4	120.625
C3	C5	C7	120.335	C3	C5	H13	120.302
C3	C6	C8	120.495	C3	C6	H14	117.908
C5	C3	C6	119.211	C5	C7	C9	119.990
C5	C7	H15	119.899	C6	C8	C9	119.926
C6	C8	H16	120.027	C7	C5	H13	119.364
C7	C9	C8	120.044	C7	C9	H17	119.936
C8	C6	H14	121.598	C8	C9	H17	120.020
C9	C7	H15	120.111	C9	C8	H16	120.047
H10	C1	H11	109.515	H10	C1	H12	109.515
H11	C1	H12	107.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.571
2	C	0.360
3	C	0.142
4	O	-0.329
5	C	-0.226
6	C	-0.182
7	C	-0.130
8	C	-0.135
9	C	-0.138
10	H	0.172
11	H	0.168
12	H	0.168
13	H	0.132
14	H	0.160
15	H	0.135
16	H	0.137
17	H	0.137

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

	x	y	z	Total
	1.818	-2.275	0.000	2.912
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.617	5.288	0.000
y	5.288	-52.348	0.000
z	0.000	0.000	-53.695

Traceless
	x	y	z
x	6.405	5.288	0.000
y	5.288	-2.192	0.000
z	0.000	0.000	-4.212

Polar
3z²-r²	-8.425
x²-y²	5.731
xy	5.288
xz	0.000
yz	0.000

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

	x	y	z
x	13.907	0.732	0.000
y	0.732	17.053	0.000
z	0.000	0.000	6.159

<r²> (average value of r²) Å²

<r²>	342.580
(<r²>)^1/2	18.509

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: mPW1PW91/6-31G(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: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)