CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-384.813345
Energy at 298.15K	-384.821689
HF Energy	-384.813345
Nuclear repulsion energy	401.955088

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3091	7.06
2	A'	3241	3084	11.61
3	A'	3232	3075	18.08
4	A'	3223	3067	5.05
5	A'	3214	3058	0.10
6	A'	3205	3049	8.63
7	A'	3076	2927	1.99
8	A'	1817	1729	169.33
9	A'	1682	1600	19.93
10	A'	1662	1582	7.63
11	A'	1544	1469	1.57
12	A'	1500	1427	20.35
13	A'	1482	1410	8.22
14	A'	1399	1331	74.92
15	A'	1392	1325	5.97
16	A'	1347	1282	2.84
17	A'	1305	1242	169.04
18	A'	1209	1151	13.76
19	A'	1192	1134	0.63
20	A'	1120	1065	7.34
21	A'	1106	1052	1.67
22	A'	1061	1010	5.68
23	A'	1022	973	0.84
24	A'	970	923	21.51
25	A'	750	714	0.79
26	A'	630	599	1.01
27	A'	598	569	26.36
28	A'	468	445	0.83
29	A'	367	349	0.90
30	A'	216	206	5.02
31	A"	3152	2999	6.32
32	A"	1492	1420	11.16
33	A"	1050	999	1.48
34	A"	1020	971	0.42
35	A"	1000	952	0.35
36	A"	954	907	2.48
37	A"	874	831	0.17
38	A"	781	743	34.52
39	A"	711	676	29.60
40	A"	604	574	9.49
41	A"	430	409	0.06
42	A"	415	395	0.01
43	A"	169	161	0.35
44	A"	154	147	0.03
45	A"	64	61	3.43

Unscaled Zero Point Vibrational Energy (zpe) 30573.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 29090.8 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**

A	B	C
0.12357	0.04073	0.03081

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.626	2.225	0.000
C2	0.212	1.691	0.000
C3	0.000	0.211	0.000
O4	-0.738	2.451	0.000
C5	1.055	-0.706	0.000
C6	-1.317	-0.262	0.000
C7	0.797	-2.073	0.000
C8	-1.574	-1.625	0.000
C9	-0.516	-2.533	0.000
H10	1.588	3.313	0.000
H11	2.174	1.880	0.882
H12	2.174	1.880	-0.882
H13	2.083	-0.359	0.000
H14	-2.118	0.468	0.000
H15	1.621	-2.778	0.000
H16	-2.598	-1.984	0.000
H17	-0.716	-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		1.5112	2.5881	2.3749	2.9856	3.8523	4.3764	5.0058	5.2175	1.0886	1.0938	1.0938	2.6237	4.1359	5.0030	5.9623	6.2771
C2	1.5112		1.4951	1.2169	2.5411	2.4799	3.8089	3.7663	4.2862	2.1264	2.1593	2.1593	2.7753	2.6318	4.6862	4.6258	5.3710
C3	2.5881	1.4951		2.3589	1.3981	1.3989	2.4188	2.4183	2.7920	3.4843	2.8790	2.8790	2.1593	2.1338	3.4005	3.4008	3.8769
O4	2.3749	1.2169	2.3589		3.6312	2.7742	4.7775	4.1610	4.9892	2.4801	3.0959	3.0959	3.9819	2.4165	5.7372	4.8091	6.0506
C5	2.9856	2.5411	1.3981	3.6312		2.4132	1.3908	2.7854	2.4099	4.0537	2.9522	2.9522	1.0845	3.3838	2.1482	3.8701	3.3925
C6	3.8523	2.4799	1.3989	2.7742	2.4132		2.7833	1.3871	2.4079	4.6055	4.1891	4.1891	3.4007	1.0840	3.8680	2.1462	3.3910
C7	4.3764	3.8089	2.4188	4.7775	1.3908	2.7833		2.4133	1.3918	5.4429	4.2773	4.2773	2.1423	3.8670	1.0846	3.3961	2.1496
C8	5.0058	3.7663	2.4183	4.1610	2.7854	1.3871	2.4133		1.3941	5.8630	5.2066	5.2066	3.8699	2.1622	3.3968	1.0847	2.1528
C9	5.2175	4.2862	2.7920	4.9892	2.4099	2.4079	1.3918	1.3941		6.2125	5.2428	5.2428	3.3884	3.4015	2.1511	2.1527	1.0849
H10	1.0886	2.1264	3.4843	2.4801	4.0537	4.6055	5.4429	5.8630	6.2125		1.7815	1.7815	3.7048	4.6719	6.0911	6.7504	7.2856
H11	1.0938	2.1593	2.8790	3.0959	2.9522	4.1891	4.2773	5.2066	5.2428	1.7815		1.7631	2.4079	4.6038	4.7732	6.2028	6.2571
H12	1.0938	2.1593	2.8790	3.0959	2.9522	4.1891	4.2773	5.2066	5.2428	1.7815	1.7631		2.4079	4.6038	4.7732	6.2028	6.2571
H13	2.6237	2.7753	2.1593	3.9819	1.0845	3.4007	2.1423	3.8699	3.3884	3.7048	2.4079	2.4079		4.2817	2.4632	4.9546	4.2818
H14	4.1359	2.6318	2.1338	2.4165	3.3838	1.0840	3.8670	2.1622	3.4015	4.6719	4.6038	4.6038	4.2817		4.9516	2.4979	4.3019
H15	5.0030	4.6862	3.4005	5.7372	2.1482	3.8680	1.0846	3.3968	2.1511	6.0911	4.7732	4.7732	2.4632	4.9516		4.2928	2.4769
H16	5.9623	4.6258	3.4008	4.8091	3.8701	2.1462	3.3961	1.0847	2.1527	6.7504	6.2028	6.2028	4.9546	2.4979	4.2928		2.4800
H17	6.2771	5.3710	3.8769	6.0506	3.3925	3.3910	2.1496	2.1528	1.0849	7.2856	6.2571	6.2571	4.2818	4.3019	2.4769	2.4800

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.825	C1	C2	O4	120.656
C2	C1	H10	108.661	C2	C1	H11	110.951
C2	C1	H12	110.951	C2	C3	C5	122.838
C2	C3	C6	117.903	C3	C2	O4	120.519
C3	C5	C7	120.289	C3	C5	H13	120.349
C3	C6	C8	120.457	C3	C6	H14	117.942
C5	C3	C6	119.259	C5	C7	C9	120.006
C5	C7	H15	119.898	C6	C8	C9	119.939
C6	C8	H16	120.022	C7	C5	H13	119.362
C7	C9	C8	120.050	C7	C9	H17	119.924
C8	C6	H14	121.602	C8	C9	H17	120.027
C9	C7	H15	120.096	C9	C8	H16	120.039
H10	C1	H11	109.426	H10	C1	H12	109.426
H11	C1	H12	107.405

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.486
2	C	0.418
3	C	-0.005
4	O	-0.461
5	C	-0.144
6	C	-0.120
7	C	-0.135
8	C	-0.133
9	C	-0.116
10	H	0.170
11	H	0.159
12	H	0.159
13	H	0.129
14	H	0.161
15	H	0.133
16	H	0.136
17	H	0.135

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

	x	y	z	Total
	1.885	-2.336	0.000	3.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.471	5.494	0.000
y	5.494	-52.435	0.000
z	0.000	0.000	-54.155

Traceless
	x	y	z
x	6.824	5.494	0.000
y	5.494	-2.121	0.000
z	0.000	0.000	-4.703

Polar
3z²-r²	-9.405
x²-y²	5.964
xy	5.494
xz	0.000
yz	0.000

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

	x	y	z
x	13.645	0.604	0.000
y	0.604	16.711	0.000
z	0.000	0.000	5.371

<r²> (average value of r²) Å²

<r²>	343.659
(<r²>)^1/2	18.538

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)