CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-382.360832
Energy at 298.15K	-382.369439
HF Energy	-382.360832
Nuclear repulsion energy	401.761945

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3118	9.43
2	A'	3241	3111	5.70
3	A'	3232	3103	9.57
4	A'	3223	3094	4.13
5	A'	3214	3085	0.03
6	A'	3192	3064	7.71
7	A'	3074	2951	1.22
8	A'	1749	1679	92.24
9	A'	1655	1589	16.10
10	A'	1635	1570	9.06
11	A'	1549	1487	0.33
12	A'	1520	1459	14.31
13	A'	1511	1450	19.95
14	A'	1428	1371	54.02
15	A'	1385	1330	4.77
16	A'	1362	1308	1.87
17	A'	1296	1244	189.47
18	A'	1241	1192	21.36
19	A'	1231	1181	9.32
20	A'	1130	1085	9.66
21	A'	1122	1077	1.68
22	A'	1068	1025	8.06
23	A'	1047	1005	0.00
24	A'	977	938	27.87
25	A'	759	729	0.08
26	A'	659	632	0.68
27	A'	596	572	21.72
28	A'	480	461	0.69
29	A'	376	361	1.48
30	A'	226	217	5.43
31	A"	3142	3016	3.58
32	A"	1544	1482	16.44
33	A"	1098	1054	3.11
34	A"	1058	1015	0.95
35	A"	1034	992	0.74
36	A"	978	939	3.96
37	A"	888	853	0.33
38	A"	815	782	25.40
39	A"	738	708	69.82
40	A"	639	613	12.68
41	A"	442	425	1.33
42	A"	430	412	0.02
43	A"	203	195	1.05
44	A"	160	154	0.03
45	A"	85	81	3.08

Unscaled Zero Point Vibrational Energy (zpe) 30839.9 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 29603.2 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 HSEh1PBE/3-21G*

A	B	C
0.12211	0.04106	0.03091

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	2.282	0.000
C2	0.115	1.699	0.000
C3	0.000	0.213	0.000
O4	-0.895	2.411	0.000
C5	1.102	-0.646	0.000
C6	-1.292	-0.322	0.000
C7	0.909	-2.025	0.000
C8	-1.486	-1.696	0.000
C9	-0.382	-2.551	0.000
H10	1.436	3.371	0.000
H11	2.065	1.954	0.888
H12	2.065	1.954	-0.888
H13	2.109	-0.246	0.000
H14	-2.122	0.376	0.000
H15	1.765	-2.691	0.000
H16	-2.490	-2.105	0.000
H17	-0.528	-3.626	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5127	2.5618	2.4101	2.9566	3.8259	4.3492	4.9804	5.1906	1.0914	1.0966	1.0966	2.5977	4.1025	4.9793	5.9372	6.2496
C2	1.5127		1.4901	1.2364	2.5441	2.4625	3.8080	3.7534	4.2790	2.1304	2.1575	2.1575	2.7854	2.5989	4.6896	4.6103	5.3633
C3	2.5618	1.4901		2.3730	1.3972	1.3985	2.4163	2.4192	2.7907	3.4686	2.8433	2.8433	2.1586	2.1280	3.3985	3.4018	3.8751
O4	2.4101	1.2364	2.3730		3.6516	2.7613	4.7893	4.1490	4.9885	2.5211	3.1242	3.1242	4.0109	2.3757	5.7539	4.7889	6.0478
C5	2.9566	2.5441	1.3972	3.6516		2.4155	1.3926	2.7921	2.4145	4.0308	2.9122	2.9122	1.0842	3.3816	2.1497	3.8762	3.3959
C6	3.8259	2.4625	1.3985	2.7613	2.4155		2.7835	1.3877	2.4079	4.5908	4.1520	4.1520	3.4021	1.0842	3.8677	2.1479	3.3912
C7	4.3492	3.8080	2.4163	4.7893	1.3926	2.7835		2.4174	1.3942	5.4218	4.2385	4.2385	2.1462	3.8671	1.0842	3.3998	2.1508
C8	4.9804	3.7534	2.4192	4.1490	2.7921	1.3877	2.4174		1.3961	5.8486	5.1692	5.1692	3.8762	2.1676	3.3996	1.0841	2.1544
C9	5.1906	4.2790	2.7907	4.9885	2.4145	2.4079	1.3942	1.3961		6.1946	5.2036	5.2036	3.3941	3.4052	2.1517	2.1544	1.0845
H10	1.0914	2.1304	3.4686	2.5211	4.0308	4.5908	5.4218	5.8486	6.1946		1.7860	1.7860	3.6789	4.6501	6.0706	6.7373	7.2668
H11	1.0966	2.1575	2.8433	3.1242	2.9122	4.1520	4.2385	5.1692	5.2036	1.7860		1.7764	2.3735	4.5615	4.7391	6.1653	6.2170
H12	1.0966	2.1575	2.8433	3.1242	2.9122	4.1520	4.2385	5.1692	5.2036	1.7860	1.7764		2.3735	4.5615	4.7391	6.1653	6.2170
H13	2.5977	2.7854	2.1586	4.0109	1.0842	3.4021	2.1462	3.8762	3.3941	3.6789	2.3735	2.3735		4.2765	2.4690	4.9604	4.2868
H14	4.1025	2.5989	2.1280	2.3757	3.3816	1.0842	3.8671	2.1676	3.4052	4.6501	4.5615	4.5615	4.2765		4.9512	2.5082	4.3076
H15	4.9793	4.6896	3.3985	5.7539	2.1497	3.8677	1.0842	3.3996	2.1517	6.0706	4.7391	4.7391	2.4690	4.9512		4.2950	2.4762
H16	5.9372	4.6103	3.4018	4.7889	3.8762	2.1479	3.3998	1.0841	2.1544	6.7373	6.1653	6.1653	4.9604	2.5082	4.2950		2.4823
H17	6.2496	5.3633	3.8751	6.0478	3.3959	3.3912	2.1508	2.1544	1.0845	7.2668	6.2170	6.2170	4.2868	4.3076	2.4762	2.4823

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.106	C1	C2	O4	122.172
C2	C1	H10	108.706	C2	C1	H11	110.537
C2	C1	H12	110.537	C2	C3	C5	123.525
C2	C3	C6	116.934	C3	C2	O4	120.722
C3	C5	C7	120.022	C3	C5	H13	120.376
C3	C6	C8	120.515	C3	C6	H14	117.433
C5	C3	C6	119.541	C5	C7	C9	120.094
C5	C7	H15	119.924	C6	C8	C9	119.753
C6	C8	H16	120.179	C7	C5	H13	119.602
C7	C9	C8	120.076	C7	C9	H17	119.877
C8	C6	H14	122.053	C8	C9	H17	120.047
C9	C7	H15	119.982	C9	C8	H16	120.068
H10	C1	H11	109.430	H10	C1	H12	109.430
H11	C1	H12	108.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.708
2	C	0.437
3	C	-0.113
4	O	-0.463
5	C	-0.223
6	C	-0.178
7	C	-0.214
8	C	-0.220
9	C	-0.209
10	H	0.254
11	H	0.243
12	H	0.243
13	H	0.221
14	H	0.250
15	H	0.225
16	H	0.227
17	H	0.227

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

	x	y	z	Total
	2.005	-2.127	0.000	2.923
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.166	5.670	0.000
y	5.670	-51.714	0.000
z	0.000	0.000	-55.975

Traceless
	x	y	z
x	6.679	5.670	0.000
y	5.670	-0.143	0.000
z	0.000	0.000	-6.535

Polar
3z²-r²	-13.071
x²-y²	4.548
xy	5.670
xz	0.000
yz	0.000

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

	x	y	z
x	12.759	0.376	0.000
y	0.376	15.702	0.000
z	0.000	0.000	4.242

<r²> (average value of r²) Å²

<r²>	342.924
(<r²>)^1/2	18.518

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)