CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-384.611711
Energy at 298.15K	-384.602699
HF Energy	-384.895990
Nuclear repulsion energy	400.493446

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3099	5.29
2	A'	3215	3087	14.74
3	A'	3206	3079	27.54
4	A'	3196	3069	10.26
5	A'	3185	3059	0.05
6	A'	3171	3045	11.80
7	A'	3053	2932	2.91
8	A'	1779	1708	160.38
9	A'	1659	1593	20.43
10	A'	1639	1574	7.94
11	A'	1540	1479	0.87
12	A'	1499	1440	8.98
13	A'	1496	1436	18.23
14	A'	1411	1355	43.69
15	A'	1369	1314	2.77
16	A'	1351	1298	5.86
17	A'	1292	1241	184.88
18	A'	1212	1164	14.01
19	A'	1194	1147	0.60
20	A'	1116	1072	5.13
21	A'	1101	1057	1.13
22	A'	1053	1012	3.41
23	A'	1019	979	0.79
24	A'	967	929	30.40
25	A'	744	714	0.52
26	A'	632	607	1.06
27	A'	595	572	25.84
28	A'	466	448	0.71
29	A'	366	351	0.83
30	A'	218	209	4.77
31	A"	3112	2989	10.09
32	A"	1508	1448	9.45
33	A"	1057	1015	1.43
34	A"	1010	970	0.40
35	A"	985	946	0.34
36	A"	946	908	2.12
37	A"	868	833	0.14
38	A"	780	749	29.44
39	A"	707	679	25.81
40	A"	604	580	8.65
41	A"	432	415	0.00
42	A"	416	400	0.00
43	A"	163	156	0.20
44	A"	155	149	0.07
45	A"	64	62	3.24

Unscaled Zero Point Vibrational Energy (zpe) 30387.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 29181.2 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 B3LYP/6-31G*

A	B	C
0.12283	0.04038	0.03056

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.651	2.223	0.000
C2	0.226	1.694	0.000
C3	0.000	0.212	0.000
O4	-0.720	2.468	0.000
C5	1.051	-0.717	0.000
C6	-1.324	-0.255	0.000
C7	0.783	-2.086	0.000
C8	-1.592	-1.620	0.000
C9	-0.538	-2.539	0.000
H10	1.620	3.313	0.000
H11	2.201	1.875	0.883
H12	2.201	1.875	-0.883
H13	2.083	-0.378	0.000
H14	-2.124	0.478	0.000
H15	1.604	-2.798	0.000
H16	-2.620	-1.972	0.000
H17	-0.745	-3.606	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5201	2.6016	2.3834	3.0005	3.8717	4.3953	5.0282	5.2406	1.0912	1.0967	1.0967	2.6365	4.1590	5.0209	5.9863	6.3020
C2	1.5201		1.4992	1.2219	2.5487	2.4903	3.8210	3.7800	4.3015	2.1366	2.1709	2.1709	2.7826	2.6462	4.6987	4.6409	5.3883
C3	2.6016	1.4992		2.3681	1.4030	1.4041	2.4277	2.4271	2.8031	3.4989	2.8964	2.8964	2.1647	2.1409	3.4105	3.4109	3.8900
O4	2.3834	1.2219	2.3681		3.6445	2.7894	4.7955	4.1802	5.0104	2.4875	3.1080	3.1080	3.9944	2.4360	5.7558	4.8295	6.0740
C5	3.0005	2.5487	1.4030	3.6445		2.4197	1.3949	2.7929	2.4173	4.0705	2.9704	2.9704	1.0858	3.3928	2.1529	3.8796	3.4018
C6	3.8717	2.4903	1.4041	2.7894	2.4197		2.7911	1.3910	2.4155	4.6260	4.2122	4.2122	3.4089	1.0851	3.8777	2.1510	3.4003
C7	4.3953	3.8210	2.4277	4.7955	1.3949	2.7911		2.4198	1.3959	5.4639	4.2992	4.2992	2.1462	3.8760	1.0866	3.4046	2.1553
C8	5.0282	3.7800	2.4271	4.1802	2.7929	1.3910	2.4198		1.3985	5.8868	5.2327	5.2327	3.8787	2.1644	3.4055	1.0867	2.1585
C9	5.2406	4.3015	2.8031	5.0104	2.4173	2.4155	1.3959	1.3985		6.2374	5.2693	5.2693	3.3963	3.4086	2.1568	2.1582	1.0868
H10	1.0912	2.1366	3.4989	2.4875	4.0705	4.6260	5.4639	5.8868	6.2374		1.7847	1.7847	3.7206	4.6966	6.1114	6.7756	7.3123
H11	1.0967	2.1709	2.8964	3.1080	2.9704	4.2122	4.2992	5.2327	5.2693	1.7847		1.7664	2.4235	4.6301	4.7935	6.2306	6.2852
H12	1.0967	2.1709	2.8964	3.1080	2.9704	4.2122	4.2992	5.2327	5.2693	1.7847	1.7664		2.4235	4.6301	4.7935	6.2306	6.2852
H13	2.6365	2.7826	2.1647	3.9944	1.0858	3.4089	2.1462	3.8787	3.3963	3.7206	2.4235	2.4235		4.2931	2.4667	4.9653	4.2913
H14	4.1590	2.6462	2.1409	2.4360	3.3928	1.0851	3.8760	2.1644	3.4086	4.6966	4.6301	4.6301	4.2931		4.9625	2.4993	4.3100
H15	5.0209	4.6987	3.4105	5.7558	2.1529	3.8777	1.0866	3.4055	2.1568	6.1114	4.7935	4.7935	2.4667	4.9625		4.3035	2.4840
H16	5.9863	4.6409	3.4109	4.8295	3.8796	2.1510	3.4046	1.0867	2.1582	6.7756	6.2306	6.2306	4.9653	2.4993	4.3035		2.4867
H17	6.3020	5.3883	3.8900	6.0740	3.4018	3.4003	2.1553	2.1585	1.0868	7.3123	6.2852	6.2852	4.2913	4.3100	2.4840	2.4867

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.402	C1	C2	O4	120.806
C2	C1	H10	108.491	C2	C1	H11	111.160
C2	C1	H12	111.160	C2	C3	C5	122.771
C2	C3	C6	118.100	C3	C2	O4	120.792
C3	C5	C7	120.431	C3	C5	H13	120.362
C3	C6	C8	120.477	C3	C6	H14	118.383
C5	C3	C6	119.129	C5	C7	C9	119.975
C5	C7	H15	119.856	C6	C8	C9	120.028
C6	C8	H16	119.935	C7	C5	H13	119.208
C7	C9	C8	119.960	C7	C9	H17	120.002
C8	C6	H14	121.140	C8	C9	H17	120.038
C9	C7	H15	120.169	C9	C8	H16	120.037
H10	C1	H11	109.308	H10	C1	H12	109.308
H11	C1	H12	107.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.543
2	C	0.408
3	C	0.077
4	O	-0.452
5	C	-0.182
6	C	-0.159
7	C	-0.132
8	C	-0.131
9	C	-0.120
10	H	0.182
11	H	0.171
12	H	0.171
13	H	0.135
14	H	0.165
15	H	0.136
16	H	0.139
17	H	0.138

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

	x	y	z	Total
	1.809	-2.390	0.000	2.997
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	346.423
(<r²>)^1/2	18.612

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: G3B3

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: G3B3

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)