CCCBDB calculation results Page

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

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-384.536898
Energy at 298.15K	-384.544894
HF Energy	-384.536898
Nuclear repulsion energy	399.784369

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3097	10.97
2	A'	3128	3093	10.85
3	A'	3121	3086	10.74
4	A'	3112	3077	5.35
5	A'	3103	3068	0.09
6	A'	3093	3059	10.04
7	A'	2976	2942	2.30
8	A'	1690	1671	165.22
9	A'	1594	1576	23.81
10	A'	1577	1559	9.80
11	A'	1475	1458	0.83
12	A'	1438	1422	17.44
13	A'	1419	1403	11.51
14	A'	1351	1336	2.25
15	A'	1332	1317	61.63
16	A'	1299	1284	1.68
17	A'	1239	1225	183.14
18	A'	1168	1155	18.73
19	A'	1155	1142	1.07
20	A'	1079	1067	8.02
21	A'	1061	1050	1.90
22	A'	1022	1011	7.23
23	A'	992	981	1.14
24	A'	925	915	32.85
25	A'	723	715	0.72
26	A'	612	606	0.90
27	A'	581	574	21.12
28	A'	453	448	0.65
29	A'	357	353	0.61
30	A'	209	207	4.78
31	A"	3040	3005	5.46
32	A"	1427	1411	13.37
33	A"	1002	991	0.41
34	A"	955	945	0.56
35	A"	932	922	0.32
36	A"	897	887	1.60
37	A"	830	820	0.24
38	A"	737	729	49.14
39	A"	660	653	27.11
40	A"	574	568	7.56
41	A"	405	400	0.35
42	A"	390	386	0.00
43	A"	145	144	0.00
44	A"	132	131	0.18
45	A"	52	52	3.49

Unscaled Zero Point Vibrational Energy (zpe) 29296.1 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 28967.9 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 PBEPBE/TZVP

A	B	C
0.12228	0.04028	0.03047

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.675	2.201	0.000
C2	0.242	1.697	0.000
C3	0.000	0.214	0.000
O4	-0.698	2.485	0.000
C5	1.045	-0.727	0.000
C6	-1.330	-0.243	0.000
C7	0.765	-2.095	0.000
C8	-1.609	-1.608	0.000
C9	-0.561	-2.537	0.000
H10	1.663	3.296	0.000
H11	2.221	1.842	0.886
H12	2.221	1.842	-0.886
H13	2.084	-0.394	0.000
H14	-2.129	0.500	0.000
H15	1.583	-2.818	0.000
H16	-2.644	-1.953	0.000
H17	-0.779	-3.607	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5186	2.5988	2.3896	2.9945	3.8733	4.3911	5.0287	5.2393	1.0954	1.1010	1.1010	2.6270	4.1666	5.0197	5.9926	6.3053
C2	1.5186		1.5028	1.2268	2.5528	2.4973	3.8276	3.7878	4.3097	2.1394	2.1725	2.1725	2.7864	2.6560	4.7096	4.6535	5.4016
C3	2.5988	1.5028		2.3762	1.4055	1.4062	2.4320	2.4302	2.8077	3.5026	2.8924	2.8924	2.1709	2.1480	3.4200	3.4187	3.8997
O4	2.3896	1.2268	2.3762		3.6539	2.8009	4.8079	4.1933	5.0244	2.4964	3.1170	3.1170	4.0035	2.4472	5.7727	4.8463	6.0931
C5	2.9945	2.5528	1.4055	3.6539		2.4231	1.3967	2.7958	2.4202	4.0701	2.9602	2.9602	1.0913	3.4023	2.1595	3.8876	3.4095
C6	3.8733	2.4973	1.4062	2.8009	2.4231		2.7955	1.3927	2.4192	4.6355	4.2116	4.2116	3.4172	1.0915	3.8872	2.1566	3.4086
C7	4.3911	3.8276	2.4320	4.8079	1.3967	2.7955		2.4227	1.3977	5.4655	4.2895	4.2895	2.1526	3.8867	1.0918	3.4121	2.1612
C8	5.0287	3.7878	2.4302	4.1933	2.7958	1.3927	2.4227		1.4003	5.8954	5.2293	5.2293	3.8870	2.1713	3.4129	1.0919	2.1646
C9	5.2393	4.3097	2.8077	5.0244	2.4202	2.4192	1.3977	1.4003		6.2433	5.2628	5.2628	3.4045	3.4181	2.1621	2.1637	1.0920
H10	1.0954	2.1394	3.5026	2.4964	4.0701	4.6355	5.4655	5.8954	6.2433		1.7922	1.7922	3.7142	4.7115	6.1147	6.7904	7.3229
H11	1.1010	2.1725	2.8924	3.1170	2.9602	4.2116	4.2895	5.2293	5.2628	1.7922		1.7724	2.4087	4.6370	4.7857	6.2331	6.2828
H12	1.1010	2.1725	2.8924	3.1170	2.9602	4.2116	4.2895	5.2293	5.2628	1.7922	1.7724		2.4087	4.6370	4.7857	6.2331	6.2828
H13	2.6270	2.7864	2.1709	4.0035	1.0913	3.4172	2.1526	3.8870	3.4045	3.7142	2.4087	2.4087		4.3067	2.4752	4.9789	4.3039
H14	4.1666	2.6560	2.1480	2.4472	3.4023	1.0915	3.8867	2.1713	3.4181	4.7115	4.6370	4.6370	4.3067		4.9784	2.5067	4.3235
H15	5.0197	4.7096	3.4200	5.7727	2.1595	3.8872	1.0918	3.4129	2.1621	6.1147	4.7857	4.7857	2.4752	4.9784		4.3148	2.4903
H16	5.9926	4.6535	3.4187	4.8463	3.8876	2.1566	3.4121	1.0919	2.1637	6.7904	6.2331	6.2331	4.9789	2.5067	4.3148		2.4933
H17	6.3053	5.4016	3.8997	6.0931	3.4095	3.4086	2.1612	2.1646	1.0920	7.3229	6.2828	6.2828	4.3039	4.3235	2.4903	2.4933

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.662	C1	C2	O4	120.634
C2	C1	H10	108.772	C2	C1	H11	111.051
C2	C1	H12	111.051	C2	C3	C5	122.711
C2	C3	C6	118.255	C3	C2	O4	120.704
C3	C5	C7	120.428	C3	C5	H13	120.268
C3	C6	C8	120.521	C3	C6	H14	118.083
C5	C3	C6	119.034	C5	C7	C9	120.017
C5	C7	H15	119.911	C6	C8	C9	120.038
C6	C8	H16	119.964	C7	C5	H13	119.304
C7	C9	C8	119.963	C7	C9	H17	119.969
C8	C6	H14	121.396	C8	C9	H17	120.068
C9	C7	H15	120.073	C9	C8	H16	119.998
H10	C1	H11	109.368	H10	C1	H12	109.368
H11	C1	H12	107.200

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.418
2	C	0.059
3	C	-0.011
4	O	-0.224
5	C	-0.061
6	C	-0.107
7	C	-0.100
8	C	-0.083
9	C	-0.090
10	H	0.160
11	H	0.143
12	H	0.143
13	H	0.129
14	H	0.133
15	H	0.107
16	H	0.111
17	H	0.109

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

	x	y	z	Total
	1.853	-2.497	0.000	3.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.836	5.574	0.000
y	5.574	-54.557	0.000
z	0.000	0.000	-55.675

Traceless
	x	y	z
x	7.280	5.574	0.000
y	5.574	-2.802	0.000
z	0.000	0.000	-4.478

Polar
3z²-r²	-8.957
x²-y²	6.721
xy	5.574
xz	0.000
yz	0.000

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

	x	y	z
x	15.483	0.875	0.000
y	0.875	18.993	0.000
z	0.000	0.000	7.865

<r²> (average value of r²) Å²

<r²>	348.085
(<r²>)^1/2	18.657

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBEPBE/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: PBEPBE/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)