CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-384.918893
Energy at 298.15K	-384.927272
HF Energy	-384.918893
Nuclear repulsion energy	399.990273

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3116	5.21
2	A'	3204	3108	10.32
3	A'	3194	3098	20.33
4	A'	3183	3088	9.32
5	A'	3173	3077	0.08
6	A'	3155	3060	10.20
7	A'	3037	2945	2.42
8	A'	1771	1718	164.77
9	A'	1651	1601	19.34
10	A'	1631	1582	8.28
11	A'	1518	1472	1.36
12	A'	1476	1431	18.23
13	A'	1439	1396	8.65
14	A'	1369	1328	56.65
15	A'	1366	1325	10.49
16	A'	1327	1287	3.75
17	A'	1280	1241	162.81
18	A'	1190	1154	13.43
19	A'	1171	1136	0.68
20	A'	1102	1069	7.47
21	A'	1089	1057	1.15
22	A'	1046	1015	5.69
23	A'	1015	984	1.00
24	A'	956	927	27.91
25	A'	742	719	0.76
26	A'	628	609	0.94
27	A'	594	577	25.68
28	A'	465	451	0.63
29	A'	366	355	0.95
30	A'	219	212	4.51
31	A"	3105	3012	7.56
32	A"	1450	1406	8.35
33	A"	1043	1012	0.89
34	A"	1021	990	0.44
35	A"	1002	972	0.16
36	A"	952	924	1.92
37	A"	869	843	0.10
38	A"	784	761	20.57
39	A"	712	691	30.34
40	A"	606	588	7.92
41	A"	434	421	0.19
42	A"	417	404	0.00
43	A"	176	170	0.29
44	A"	155	150	0.02
45	A"	69	67	2.85

Unscaled Zero Point Vibrational Energy (zpe) 30179.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 29274.2 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.12255	0.04030	0.03050

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	2.234	0.000
C2	0.217	1.701	0.000
C3	0.000	0.213	0.000
O4	-0.734	2.465	0.000
C5	1.057	-0.712	0.000
C6	-1.323	-0.262	0.000
C7	0.795	-2.084	0.000
C8	-1.585	-1.630	0.000
C9	-0.524	-2.545	0.000
H10	1.605	3.330	0.000
H11	2.190	1.882	0.887
H12	2.190	1.882	-0.887
H13	2.093	-0.368	0.000
H14	-2.130	0.472	0.000
H15	1.624	-2.796	0.000
H16	-2.616	-1.989	0.000
H17	-0.728	-3.619	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5181	2.6010	2.3836	3.0024	3.8724	4.3996	5.0312	5.2454	1.0971	1.1023	1.1023	2.6409	4.1598	5.0297	5.9942	6.3125
C2	1.5181		1.5030	1.2200	2.5548	2.4942	3.8290	3.7865	4.3100	2.1410	2.1710	2.1710	2.7925	2.6490	4.7117	4.6517	5.4025
C3	2.6010	1.5030		2.3685	1.4048	1.4059	2.4314	2.4307	2.8079	3.5060	2.8927	2.8927	2.1717	2.1461	3.4194	3.4198	3.9005
O4	2.3836	1.2200	2.3685		3.6473	2.7895	4.7997	4.1825	5.0147	2.4942	3.1106	3.1106	4.0020	2.4332	5.7654	4.8354	6.0838
C5	3.0024	2.5548	1.4048	3.6473		2.4226	1.3972	2.7965	2.4211	4.0792	2.9667	2.9667	1.0912	3.4004	2.1597	3.8890	3.4109
C6	3.8724	2.4942	1.4059	2.7895	2.4226		2.7948	1.3932	2.4194	4.6342	4.2100	4.2100	3.4175	1.0909	3.8870	2.1578	3.4096
C7	4.3996	3.8290	2.4314	4.7997	1.3972	2.7948		2.4227	1.3977	5.4749	4.2974	4.2974	2.1517	3.8854	1.0923	3.4128	2.1618
C8	5.0312	3.7865	2.4307	4.1825	2.7965	1.3932	2.4227		1.4005	5.8973	5.2315	5.2315	3.8877	2.1721	3.4136	1.0924	2.1654
C9	5.2454	4.3100	2.8079	5.0147	2.4211	2.4194	1.3977	1.4005		6.2495	5.2685	5.2685	3.4043	3.4183	2.1628	2.1645	1.0926
H10	1.0971	2.1410	3.5060	2.4942	4.0792	4.6342	5.4749	5.8973	6.2495		1.7959	1.7959	3.7301	4.7034	6.1263	6.7908	7.3301
H11	1.1023	2.1710	2.8927	3.1106	2.9667	4.2100	4.2974	5.2315	5.2685	1.7959		1.7749	2.4209	4.6302	4.7953	6.2347	6.2897
H12	1.1023	2.1710	2.8927	3.1106	2.9667	4.2100	4.2974	5.2315	5.2685	1.7959	1.7749		2.4209	4.6302	4.7953	6.2347	6.2897
H13	2.6409	2.7925	2.1717	4.0020	1.0912	3.4175	2.1517	3.8877	3.4043	3.7301	2.4209	2.4209		4.3058	2.4730	4.9801	4.3037
H14	4.1598	2.6490	2.1461	2.4332	3.4004	1.0909	3.8854	2.1721	3.4183	4.7034	4.6302	4.6302	4.3058		4.9776	2.5089	4.3248
H15	5.0297	4.7117	3.4194	5.7654	2.1597	3.8870	1.0923	3.4136	2.1628	6.1263	4.7953	4.7953	2.4730	4.9776		4.3162	2.4913
H16	5.9942	4.6517	3.4198	4.8354	3.8890	2.1578	3.4128	1.0924	2.1645	6.7908	6.2347	6.2347	4.9801	2.5089	4.3162		2.4944
H17	6.3125	5.4025	3.9005	6.0838	3.4109	3.4096	2.1618	2.1654	1.0926	7.3301	6.2897	6.2897	4.3037	4.3248	2.4913	2.4944

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.840	C1	C2	O4	120.645
C2	C1	H10	108.835	C2	C1	H11	110.892
C2	C1	H12	110.892	C2	C3	C5	122.912
C2	C3	C6	118.022	C3	C2	O4	120.515
C3	C5	C7	120.394	C3	C5	H13	120.420
C3	C6	C8	120.545	C3	C6	H14	117.988
C5	C3	C6	119.066	C5	C7	C9	120.053
C5	C7	H15	119.852	C6	C8	C9	119.997
C6	C8	H16	119.994	C7	C5	H13	119.186
C7	C9	C8	119.946	C7	C9	H17	119.975
C8	C6	H14	121.467	C8	C9	H17	120.080
C9	C7	H15	120.096	C9	C8	H16	120.009
H10	C1	H11	109.483	H10	C1	H12	109.483
H11	C1	H12	107.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.018
2	C	0.025
3	C	-0.033
4	O	-0.200
5	C	-0.002
6	C	0.066
7	C	0.043
8	C	0.044
9	C	0.043
10	H	0.033
11	H	0.048
12	H	0.048
13	H	-0.039
14	H	-0.024
15	H	-0.026
16	H	-0.022
17	H	-0.023

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

	x	y	z	Total
	1.790	-2.215	0.000	2.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.910	5.210	0.000
y	5.210	-53.601	0.000
z	0.000	0.000	-54.695

Traceless
	x	y	z
x	6.238	5.210	0.000
y	5.210	-2.298	0.000
z	0.000	0.000	-3.940

Polar
3z²-r²	-7.880
x²-y²	5.691
xy	5.210
xz	0.000
yz	0.000

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

	x	y	z
x	14.402	0.805	0.000
y	0.805	17.517	0.000
z	0.000	0.000	5.815

<r²> (average value of r²) Å²

<r²>	347.513
(<r²>)^1/2	18.642

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)