CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-65.876715
Energy at 298.15K	-65.885060
HF Energy	-65.876715
Nuclear repulsion energy	201.240159

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3120	14.08
2	A'	3212	3111	22.98
3	A'	3200	3099	30.51
4	A'	3183	3082	10.93
5	A'	3171	3071	30.44
6	A'	3165	3065	0.18
7	A'	3043	2947	7.03
8	A'	1647	1595	24.09
9	A'	1639	1587	64.90
10	A'	1608	1557	90.78
11	A'	1517	1469	1.14
12	A'	1482	1435	22.50
13	A'	1469	1422	23.80
14	A'	1412	1368	40.92
15	A'	1387	1343	4.22
16	A'	1350	1308	7.24
17	A'	1302	1261	189.00
18	A'	1210	1171	9.29
19	A'	1190	1153	0.24
20	A'	1106	1071	8.12
21	A'	1096	1061	0.34
22	A'	1037	1004	4.01
23	A'	1004	972	0.74
24	A'	971	940	23.56
25	A'	733	710	0.34
26	A'	620	600	0.58
27	A'	579	561	26.36
28	A'	459	444	1.83
29	A'	359	348	0.67
30	A'	211	205	5.32
31	A"	3123	3024	27.63
32	A"	1496	1448	18.03
33	A"	1075	1041	0.00
34	A"	1055	1021	0.71
35	A"	1046	1013	0.05
36	A"	1000	968	8.01
37	A"	911	882	0.09
38	A"	819	793	85.40
39	A"	715	693	49.96
40	A"	617	597	9.11
41	A"	433	419	0.79
42	A"	418	405	0.10
43	A"	163	158	0.08
44	A"	160	155	0.19
45	A"	70	68	5.24

Unscaled Zero Point Vibrational Energy (zpe) 30340.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 29381.6 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 B3LYP/CEP-31G

A	B	C
0.11818	0.03915	0.02957

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	2.215	0.000
C2	0.269	1.708	0.000
C3	0.000	0.217	0.000
O4	-0.690	2.536	0.000
C5	1.061	-0.743	0.000
C6	-1.358	-0.232	0.000
C7	0.763	-2.132	0.000
C8	-1.652	-1.619	0.000
C9	-0.591	-2.572	0.000
H10	1.707	3.314	0.000
H11	2.264	1.857	0.891
H12	2.264	1.857	-0.891
H13	2.102	-0.418	0.000
H14	-2.152	0.517	0.000
H15	1.576	-2.862	0.000
H16	-2.691	-1.957	0.000
H17	-0.817	-3.641	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5373	2.6363	2.4308	3.0302	3.9321	4.4507	5.1057	5.3153	1.0988	1.1039	1.1039	2.6606	4.2278	5.0794	6.0711	6.3820
C2	1.5373		1.5147	1.2666	2.5751	2.5314	3.8710	3.8413	4.3648	2.1562	2.1902	2.1902	2.8073	2.6977	4.7532	4.7103	5.4579
C3	2.6363	1.5147		2.4192	1.4303	1.4305	2.4694	2.4697	2.8506	3.5362	2.9340	2.9340	2.1961	2.1728	3.4589	3.4592	3.9437
O4	2.4308	1.2666	2.4192		3.7164	2.8471	4.8883	4.2649	5.1084	2.5201	3.1588	3.1588	4.0645	2.4928	5.8542	4.9182	6.1783
C5	3.0302	2.5751	1.4303	3.7164		2.4723	1.4205	2.8504	2.4644	4.1076	2.9999	2.9999	1.0912	3.4507	2.1813	3.9429	3.4535
C6	3.9321	2.5314	1.4305	2.8471	2.4723		2.8477	1.4182	2.4625	4.6870	4.2750	4.2750	3.4657	1.0910	3.9406	2.1799	3.4523
C7	4.4507	3.8710	2.4694	4.8883	1.4205	2.8477		2.4683	1.4238	5.5267	4.3538	4.3538	2.1750	3.9385	1.0928	3.4580	2.1851
C8	5.1057	3.8413	2.4697	4.2649	2.8504	1.4182	2.4683		1.4254	5.9679	5.3111	5.3111	3.9415	2.1939	3.4583	1.0926	2.1876
C9	5.3153	4.3648	2.8506	5.1084	2.4644	2.4625	1.4238	1.4254		6.3183	5.3438	5.3438	3.4486	3.4605	2.1861	2.1876	1.0932
H10	1.0988	2.1562	3.5362	2.5201	4.1076	4.6870	5.5267	5.9679	6.3183		1.7962	1.7962	3.7526	4.7662	6.1774	6.8646	7.3989
H11	1.1039	2.1902	2.9340	3.1588	2.9999	4.2750	4.3538	5.3111	5.3438	1.7962		1.7827	2.4486	4.6998	4.8517	6.3155	6.3651
H12	1.1039	2.1902	2.9340	3.1588	2.9999	4.2750	4.3538	5.3111	5.3438	1.7962	1.7827		2.4486	4.6998	4.8517	6.3155	6.3651
H13	2.6606	2.8073	2.1961	4.0645	1.0912	3.4657	2.1750	3.9415	3.4486	3.7526	2.4486	2.4486		4.3558	2.5004	5.0340	4.3487
H14	4.2278	2.6977	2.1728	2.4928	3.4507	1.0910	3.9385	2.1939	3.4605	4.7662	4.6998	4.6998	4.3558		5.0313	2.5319	4.3672
H15	5.0794	4.7532	3.4589	5.8542	2.1813	3.9406	1.0928	3.4583	2.1861	6.1774	4.8517	4.8517	2.5004	5.0313		4.3612	2.5161
H16	6.0711	4.7103	3.4592	4.9182	3.9429	2.1799	3.4580	1.0926	2.1876	6.8646	6.3155	6.3155	5.0340	2.5319	4.3612		2.5195
H17	6.3820	5.4579	3.9437	6.1783	3.4535	3.4523	2.1851	2.1876	1.0932	7.3989	6.3651	6.3651	4.3487	4.3672	2.5161	2.5195

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.488	C1	C2	O4	119.899
C2	C1	H10	108.621	C2	C1	H11	110.980
C2	C1	H12	110.980	C2	C3	C5	121.922
C2	C3	C6	118.494	C3	C2	O4	120.613
C3	C5	C7	120.043	C3	C5	H13	120.551
C3	C6	C8	120.213	C3	C6	H14	118.396
C5	C3	C6	119.584	C5	C7	C9	120.097
C5	C7	H15	119.863	C6	C8	C9	119.992
C6	C8	H16	119.946	C7	C5	H13	119.406
C7	C9	C8	120.072	C7	C9	H17	119.918
C8	C6	H14	121.391	C8	C9	H17	120.010
C9	C7	H15	120.040	C9	C8	H16	120.063
H10	C1	H11	109.268	H10	C1	H12	109.268
H11	C1	H12	107.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	-0.579
3	C	0.201
4	O	-0.047
5	C	-0.004
6	C	-0.191
7	C	-0.421
8	C	-0.360
9	C	-0.230
10	H	0.210
11	H	0.138
12	H	0.138
13	H	0.312
14	H	0.339
15	H	0.279
16	H	0.284
17	H	0.274

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

	x	y	z	Total
	2.150	-3.014	0.000	3.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.539	6.604	0.000
y	6.604	-55.078	0.000
z	0.000	0.000	-55.648

Traceless
	x	y	z
x	8.824	6.604	0.000
y	6.604	-3.985	0.000
z	0.000	0.000	-4.839

Polar
3z²-r²	-9.679
x²-y²	8.539
xy	6.604
xz	0.000
yz	0.000

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

	x	y	z
x	14.200	0.576	0.000
y	0.576	17.560	0.000
z	0.000	0.000	5.832

<r²> (average value of r²) Å²

<r²>	279.622
(<r²>)^1/2	16.722

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)