CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-383.768500
Energy at 298.15K	-383.776665
HF Energy	-382.487448
Nuclear repulsion energy	401.382343

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3074	6.22
2	A'	3285	3069	10.68
3	A'	3277	3062	14.82
4	A'	3267	3053	4.78
5	A'	3266	3051	10.79
6	A'	3257	3044	0.20
7	A'	3135	2929	1.96
8	A'	1763	1648	85.77
9	A'	1682	1572	9.73
10	A'	1661	1552	7.29
11	A'	1557	1455	1.67
12	A'	1532	1432	8.19
13	A'	1511	1412	17.79
14	A'	1477	1380	2.42
15	A'	1435	1341	50.40
16	A'	1365	1275	7.08
17	A'	1327	1240	154.18
18	A'	1229	1148	6.76
19	A'	1211	1132	0.49
20	A'	1131	1057	4.78
21	A'	1120	1047	0.84
22	A'	1065	996	3.43
23	A'	1022	955	0.65
24	A'	987	922	20.28
25	A'	752	703	1.83
26	A'	630	589	0.66
27	A'	598	559	25.42
28	A'	468	438	0.48
29	A'	371	346	0.73
30	A'	224	209	4.63
31	A"	3226	3015	6.43
32	A"	1537	1436	9.06
33	A"	1062	992	1.02
34	A"	939	877	0.43
35	A"	926	865	0.27
36	A"	900	841	0.72
37	A"	855	799	0.28
38	A"	746	698	60.21
39	A"	603	563	12.11
40	A"	512	478	0.75
41	A"	411	384	0.05
42	A"	394	368	0.00
43	A"	182	170	0.22
44	A"	152	142	0.01
45	A"	53	50	3.02

Unscaled Zero Point Vibrational Energy (zpe) 30697.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28683.8 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 MP2=FULL/6-31G**

A	B	C
0.12294	0.04068	0.03074

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.655	2.199	0.000
C2	0.232	1.688	0.000
C3	0.000	0.212	0.000
O4	-0.717	2.472	0.000
C5	1.050	-0.714	0.000
C6	-1.323	-0.247	0.000
C7	0.777	-2.081	0.000
C8	-1.592	-1.611	0.000
C9	-0.542	-2.532	0.000
H10	1.631	3.284	0.000
H11	2.190	1.846	0.879
H12	2.190	1.846	-0.879
H13	2.078	-0.379	0.000
H14	-2.119	0.485	0.000
H15	1.592	-2.792	0.000
H16	-2.616	-1.959	0.000
H17	-0.752	-3.593	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5110	2.5859	2.3867	2.9754	3.8535	4.3690	5.0054	5.2159	1.0848	1.0887	1.0887	2.6124	4.1450	4.9917	5.9603	6.2719
C2	1.5110		1.4948	1.2306	2.5381	2.4829	3.8084	3.7698	4.2905	2.1213	2.1520	2.1520	2.7712	2.6419	4.6822	4.6276	5.3721
C3	2.5859	1.4948		2.3710	1.4003	1.4005	2.4207	2.4198	2.7965	3.4778	2.8705	2.8705	2.1603	2.1368	3.3996	3.3992	3.8781
O4	2.3867	1.2306	2.3710		3.6433	2.7854	4.7914	4.1753	5.0065	2.4836	3.1008	3.1008	3.9920	2.4325	5.7479	4.8206	6.0649
C5	2.9754	2.5381	1.4003	3.6433		2.4193	1.3937	2.7902	2.4165	4.0398	2.9369	2.9369	1.0810	3.3888	2.1473	3.8719	3.3961
C6	3.8535	2.4829	1.4005	2.7854	2.4193		2.7885	1.3902	2.4148	4.6031	4.1828	4.1828	3.4039	1.0808	3.8701	2.1453	3.3948
C7	4.3690	3.8084	2.4207	4.7914	1.3937	2.7885		2.4152	1.3942	5.4320	4.2647	4.2647	2.1424	3.8691	1.0816	3.3953	2.1500
C8	5.0054	3.7698	2.4198	4.1753	2.7902	1.3902	2.4152		1.3964	5.8599	5.1984	5.1984	3.8712	2.1605	3.3959	1.0817	2.1531
C9	5.2159	4.2905	2.7965	5.0065	2.4165	2.4148	1.3942	1.3964		6.2080	5.2345	5.2345	3.3913	3.4036	2.1499	2.1515	1.0817
H10	1.0848	2.1213	3.4778	2.4836	4.0398	4.6031	5.4320	5.8599	6.2080		1.7760	1.7760	3.6896	4.6794	6.0759	6.7466	7.2774
H11	1.0887	2.1520	2.8705	3.1008	2.9369	4.1828	4.2647	5.1984	5.2345	1.7760		1.7589	2.3945	4.6041	4.7582	6.1925	6.2453
H12	1.0887	2.1520	2.8705	3.1008	2.9369	4.1828	4.2647	5.1984	5.2345	1.7760	1.7589		2.3945	4.6041	4.7582	6.1925	6.2453
H13	2.6124	2.7712	2.1603	3.9920	1.0810	3.4039	2.1424	3.8712	3.3913	3.6896	2.3945	2.3945		4.2852	2.4620	4.9529	4.2821
H14	4.1450	2.6419	2.1368	2.4325	3.3888	1.0808	3.8691	2.1605	3.4036	4.6794	4.6041	4.6041	4.2852		4.9507	2.4933	4.3008
H15	4.9917	4.6822	3.3996	5.7479	2.1473	3.8701	1.0816	3.3959	2.1499	6.0759	4.7582	4.7582	2.4620	4.9507		4.2896	2.4762
H16	5.9603	4.6276	3.3992	4.8206	3.8719	2.1453	3.3953	1.0817	2.1515	6.7466	6.1925	6.1925	4.9529	2.4933	4.2896		2.4794
H17	6.2719	5.3721	3.8781	6.0649	3.3961	3.3948	2.1500	2.1531	1.0817	7.2774	6.2453	6.2453	4.2821	4.3008	2.4762	2.4794

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.699	C1	C2	O4	120.700
C2	C1	H10	108.496	C2	C1	H11	110.690
C2	C1	H12	110.690	C2	C3	C5	122.456
C2	C3	C6	118.048	C3	C2	O4	120.601
C3	C5	C7	120.086	C3	C5	H13	120.520
C3	C6	C8	120.246	C3	C6	H14	118.323
C5	C3	C6	119.496	C5	C7	C9	120.178
C5	C7	H15	119.809	C6	C8	C9	120.124
C6	C8	H16	119.913	C7	C5	H13	119.394
C7	C9	C8	119.870	C7	C9	H17	120.013
C8	C6	H14	121.432	C8	C9	H17	120.117
C9	C7	H15	120.013	C9	C8	H16	119.963
H10	C1	H11	109.598	H10	C1	H12	109.598
H11	C1	H12	107.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)