CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-384.756284
Energy at 298.15K	-384.764444
HF Energy	-384.756284
Nuclear repulsion energy	396.902037

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3130	7.46
2	A'	3119	3124	14.06
3	A'	3109	3114	25.21
4	A'	3098	3103	12.33
5	A'	3087	3092	0.11
6	A'	3071	3076	12.71
7	A'	2955	2960	3.38
8	A'	1680	1682	136.69
9	A'	1584	1586	20.21
10	A'	1565	1568	8.97
11	A'	1467	1470	1.22
12	A'	1429	1432	15.63
13	A'	1400	1402	8.52
14	A'	1335	1338	2.11
15	A'	1322	1324	44.32
16	A'	1291	1293	2.95
17	A'	1230	1232	173.81
18	A'	1160	1162	15.76
19	A'	1143	1145	1.32
20	A'	1070	1072	7.02
21	A'	1053	1054	0.90
22	A'	1014	1015	5.04
23	A'	986	987	1.05
24	A'	920	921	37.48
25	A'	717	718	0.48
26	A'	612	613	0.89
27	A'	574	575	21.98
28	A'	451	452	0.48
29	A'	355	356	0.89
30	A'	212	213	4.21
31	A"	3017	3022	9.45
32	A"	1410	1412	6.85
33	A"	1009	1010	0.47
34	A"	988	989	0.40
35	A"	968	970	0.11
36	A"	923	924	1.59
37	A"	843	844	0.07
38	A"	763	764	17.93
39	A"	693	694	25.60
40	A"	588	589	5.84
41	A"	421	421	0.16
42	A"	404	405	0.00
43	A"	172	172	0.37
44	A"	149	150	0.01
45	A"	68	68	2.45

Unscaled Zero Point Vibrational Energy (zpe) 29274.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 29321.0 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 BLYP/cc-pVDZ

A	B	C
0.12066	0.03967	0.03003

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.625	2.272	0.000
C2	0.199	1.714	0.000
C3	0.000	0.215	0.000
O4	-0.772	2.476	0.000
C5	1.074	-0.708	0.000
C6	-1.328	-0.279	0.000
C7	0.824	-2.092	0.000
C8	-1.577	-1.660	0.000
C9	-0.500	-2.571	0.000
H10	1.578	3.375	0.000
H11	2.187	1.926	0.892
H12	2.187	1.926	-0.892
H13	2.113	-0.352	0.000
H14	-2.147	0.452	0.000
H15	1.665	-2.800	0.000
H16	-2.612	-2.032	0.000
H17	-0.694	-3.653	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5313	2.6209	2.4055	3.0298	3.9021	4.4368	5.0701	5.2881	1.1042	1.1099	1.1099	2.6683	4.1879	5.0717	6.0388	6.3623
C2	1.5313		1.5124	1.2338	2.5756	2.5110	3.8577	3.8126	4.3418	2.1583	2.1900	2.1900	2.8167	2.6638	4.7467	4.6830	5.4414
C3	2.6209	1.5124		2.3892	1.4162	1.4171	2.4501	2.4497	2.8304	3.5316	2.9168	2.9168	2.1878	2.1602	3.4445	3.4452	3.9301
O4	2.4055	1.2338	2.3892		3.6804	2.8109	4.8391	4.2133	5.0542	2.5155	3.1394	3.1394	4.0398	2.4470	5.8119	4.8687	6.1300
C5	3.0298	2.5756	1.4162	3.6804		2.4402	1.4069	2.8169	2.4392	4.1135	2.9954	2.9954	1.0982	3.4238	2.1741	3.9166	3.4353
C6	3.9021	2.5110	1.4171	2.8109	2.4402		2.8139	1.4026	2.4365	4.6684	4.2446	4.2446	3.4419	1.0981	3.9135	2.1723	3.4333
C7	4.4368	3.8577	2.4501	4.8391	1.4069	2.8139		2.4396	1.4079	5.5188	4.3361	4.3361	2.1660	3.9117	1.0995	3.4363	2.1770
C8	5.0701	3.8126	2.4497	4.2133	2.8169	1.4026	2.4396		1.4106	5.9410	5.2747	5.2747	3.9150	2.1873	3.4372	1.0997	2.1808
C9	5.2881	4.3418	2.8304	5.0542	2.4392	2.4365	1.4079	1.4106		6.2981	5.3142	5.3142	3.4284	3.4424	2.1777	2.1794	1.0997
H10	1.1042	2.1583	3.5316	2.5155	4.1135	4.6684	5.5188	5.9410	6.2981		1.8075	1.8075	3.7648	4.7345	6.1754	6.8395	7.3859
H11	1.1099	2.1900	2.9168	3.1394	2.9954	4.2446	4.3361	5.2747	5.3142	1.8075		1.7846	2.4474	4.6643	4.8378	6.2842	6.3423
H12	1.1099	2.1900	2.9168	3.1394	2.9954	4.2446	4.3361	5.2747	5.3142	1.8075	1.7846		2.4474	4.6643	4.8378	6.2842	6.3423
H13	2.6683	2.8167	2.1878	4.0398	1.0982	3.4419	2.1660	3.9150	3.4284	3.7648	2.4474	2.4474		4.3354	2.4889	5.0147	4.3333
H14	4.1879	2.6638	2.1602	2.4470	3.4238	1.0981	3.9117	2.1873	3.4424	4.7345	4.6643	4.6643	4.3354		5.0112	2.5268	4.3552
H15	5.0717	4.7467	3.4445	5.8119	2.1741	3.9135	1.0995	3.4372	2.1777	6.1754	4.8378	4.8378	2.4889	5.0112		4.3458	2.5085
H16	6.0388	4.6830	3.4452	4.8687	3.9166	2.1723	3.4363	1.0997	2.1794	6.8395	6.2842	6.2842	5.0147	2.5268	4.3458		2.5120
H17	6.3623	5.4414	3.9301	6.1300	3.4353	3.4333	2.1770	2.1808	1.0997	7.3859	6.3423	6.3423	4.3333	4.3552	2.5085	2.5120

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.883	C1	C2	O4	120.535
C2	C1	H10	108.880	C2	C1	H11	111.021
C2	C1	H12	111.021	C2	C3	C5	123.122
C2	C3	C6	117.959	C3	C2	O4	120.582
C3	C5	C7	120.419	C3	C5	H13	120.413
C3	C6	C8	120.639	C3	C6	H14	117.825
C5	C3	C6	118.919	C5	C7	C9	120.115
C5	C7	H15	119.817	C6	C8	C9	120.015
C6	C8	H16	119.997	C7	C5	H13	119.168
C7	C9	C8	119.894	C7	C9	H17	119.991
C8	C6	H14	121.536	C8	C9	H17	120.115
C9	C7	H15	120.069	C9	C8	H16	119.989
H10	C1	H11	109.436	H10	C1	H12	109.436
H11	C1	H12	107.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.051
2	C	-0.016
3	C	0.022
4	O	-0.171
5	C	0.010
6	C	0.074
7	C	0.066
8	C	0.067
9	C	0.065
10	H	0.015
11	H	0.035
12	H	0.035
13	H	-0.063
14	H	-0.051
15	H	-0.049
16	H	-0.045
17	H	-0.047

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

	x	y	z	Total
	1.721	-2.154	0.000	2.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.593	5.051	0.000
y	5.051	-53.788	0.000
z	0.000	0.000	-54.666

Traceless
	x	y	z
x	5.634	5.051	0.000
y	5.051	-2.158	0.000
z	0.000	0.000	-3.476

Polar
3z²-r²	-6.951
x²-y²	5.195
xy	5.051
xz	0.000
yz	0.000

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

	x	y	z
x	14.957	0.957	0.000
y	0.957	18.520	0.000
z	0.000	0.000	5.897

<r²> (average value of r²) Å²

<r²>	352.635
(<r²>)^1/2	18.779

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)