CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-383.714102
Energy at 298.15K	-383.722309
HF Energy	-382.472885
Nuclear repulsion energy	400.265826

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3083	3.95
2	A'	3224	3071	12.32
3	A'	3215	3062	24.43
4	A'	3205	3052	9.21
5	A'	3194	3042	0.04
6	A'	3188	3036	10.81
7	A'	3073	2927	2.59
8	A'	1794	1708	130.36
9	A'	1696	1615	12.07
10	A'	1674	1594	7.66
11	A'	1563	1489	0.67
12	A'	1525	1452	8.98
13	A'	1513	1441	19.99
14	A'	1440	1371	49.33
15	A'	1371	1306	4.67
16	A'	1331	1267	78.80
17	A'	1320	1257	74.82
18	A'	1233	1174	7.91
19	A'	1205	1148	0.65
20	A'	1133	1079	4.55
21	A'	1121	1068	1.05
22	A'	1067	1016	3.18
23	A'	1026	977	0.38
24	A'	989	942	17.74
25	A'	753	717	1.50
26	A'	634	604	0.68
27	A'	601	573	27.20
28	A'	469	447	0.75
29	A'	372	354	0.79
30	A'	225	214	4.89
31	A"	3145	2995	9.20
32	A"	1527	1454	10.08
33	A"	1066	1015	1.49
34	A"	944	899	0.86
35	A"	926	882	0.38
36	A"	903	860	0.74
37	A"	856	815	0.27
38	A"	752	716	61.28
39	A"	621	592	18.04
40	A"	568	541	2.02
41	A"	418	398	0.03
42	A"	403	384	0.00
43	A"	183	174	0.14
44	A"	154	147	0.02
45	A"	52	50	3.37

Unscaled Zero Point Vibrational Energy (zpe) 30454.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 29002.2 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 QCISD/6-31G*

A	B	C
0.12257	0.04038	0.03055

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.664	2.210	0.000
C2	0.237	1.695	0.000
C3	0.000	0.210	0.000
O4	-0.708	2.475	0.000
C5	1.048	-0.720	0.000
C6	-1.327	-0.246	0.000
C7	0.772	-2.090	0.000
C8	-1.600	-1.612	0.000
C9	-0.550	-2.537	0.000
H10	1.637	3.302	0.000
H11	2.206	1.857	0.887
H12	2.206	1.857	-0.887
H13	2.084	-0.388	0.000
H14	-2.129	0.488	0.000
H15	1.592	-2.807	0.000
H16	-2.633	-1.959	0.000
H17	-0.764	-3.605	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5171	2.6013	2.3876	2.9938	3.8701	4.3909	5.0264	5.2378	1.0930	1.0973	1.0973	2.6311	4.1652	5.0171	5.9868	6.3013
C2	1.5171		1.5032	1.2264	2.5472	2.4927	3.8222	3.7832	4.3044	2.1313	2.1655	2.1655	2.7836	2.6557	4.7011	4.6461	5.3935
C3	2.6013	1.5032		2.3733	1.4014	1.4031	2.4264	2.4255	2.8020	3.4983	2.8922	2.8922	2.1684	2.1466	3.4115	3.4114	3.8912
O4	2.3876	1.2264	2.3733		3.6464	2.7911	4.7995	4.1839	5.0150	2.4866	3.1087	3.1087	3.9997	2.4425	5.7616	4.8341	6.0808
C5	2.9938	2.5472	1.4014	3.6464		2.4215	1.3972	2.7946	2.4199	4.0652	2.9613	2.9613	1.0883	3.3986	2.1566	3.8836	3.4067
C6	3.8701	2.4927	1.4031	2.7911	2.4215		2.7938	1.3931	2.4188	4.6232	4.2062	4.2062	3.4139	1.0874	3.8827	2.1539	3.4057
C7	4.3909	3.8222	2.4264	4.7995	1.3972	2.7938		2.4204	1.3963	5.4609	4.2918	4.2918	2.1489	3.8810	1.0890	3.4076	2.1578
C8	5.0264	3.7832	2.4255	4.1839	2.7946	1.3931	2.4204		1.3993	5.8848	5.2261	5.2261	3.8828	2.1659	3.4086	1.0890	2.1614
C9	5.2378	4.3044	2.8020	5.0150	2.4199	2.4188	1.3963	1.3993		6.2354	5.2623	5.2623	3.4000	3.4123	2.1591	2.1611	1.0892
H10	1.0930	2.1313	3.4983	2.4866	4.0652	4.6232	5.4609	5.8848	6.2354		1.7886	1.7886	3.7171	4.7006	6.1094	6.7756	7.3126
H11	1.0973	2.1655	2.8922	3.1087	2.9613	4.2062	4.2918	5.2261	5.2623	1.7886		1.7731	2.4166	4.6314	4.7871	6.2261	6.2803
H12	1.0973	2.1655	2.8922	3.1087	2.9613	4.2062	4.2918	5.2261	5.2623	1.7886	1.7731		2.4166	4.6314	4.7871	6.2261	6.2803
H13	2.6311	2.7836	2.1684	3.9997	1.0883	3.4139	2.1489	3.8828	3.4000	3.7171	2.4166	2.4166		4.3029	2.4688	4.9717	4.2968
H14	4.1652	2.6557	2.1466	2.4425	3.3986	1.0874	3.8810	2.1659	3.4123	4.7006	4.6314	4.6314	4.3029		4.9700	2.4988	4.3149
H15	5.0171	4.7011	3.4115	5.7616	2.1566	3.8827	1.0890	3.4086	2.1591	6.1094	4.7871	4.7871	2.4688	4.9700		4.3088	2.4872
H16	5.9868	4.6461	3.4114	4.8341	3.8836	2.1539	3.4076	1.0890	2.1611	6.7756	6.2261	6.2261	4.9717	2.4988	4.3088		2.4904
H17	6.3013	5.3935	3.8912	6.0808	3.4067	3.4057	2.1578	2.1614	1.0892	7.3126	6.2803	6.2803	4.2968	4.3149	2.4872	2.4904

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.920	C1	C2	O4	120.618
C2	C1	H10	108.389	C2	C1	H11	110.826
C2	C1	H12	110.826	C2	C3	C5	122.520
C2	C3	C6	118.074	C3	C2	O4	120.462
C3	C5	C7	120.228	C3	C5	H13	120.622
C3	C6	C8	120.322	C3	C6	H14	118.514
C5	C3	C6	119.407	C5	C7	C9	120.054
C5	C7	H15	119.818	C6	C8	C9	120.040
C6	C8	H16	119.906	C7	C5	H13	119.150
C7	C9	C8	119.949	C7	C9	H17	119.987
C8	C6	H14	121.163	C8	C9	H17	120.064
C9	C7	H15	120.128	C9	C8	H16	120.054
H10	C1	H11	109.494	H10	C1	H12	109.494
H11	C1	H12	107.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)