CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-383.724788
Energy at 298.15K	-383.732896
HF Energy	-382.487068
Nuclear repulsion energy	400.934128

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3079	6.28
2	A'	3282	3073	10.91
3	A'	3274	3066	15.31
4	A'	3265	3057	4.94
5	A'	3262	3055	10.55
6	A'	3255	3048	0.23
7	A'	3132	2933	2.03
8	A'	1759	1647	85.15
9	A'	1679	1572	9.67
10	A'	1658	1553	7.45
11	A'	1554	1455	1.74
12	A'	1530	1433	8.10
13	A'	1508	1412	17.68
14	A'	1475	1381	2.46
15	A'	1433	1342	49.29
16	A'	1362	1276	7.44
17	A'	1325	1241	153.97
18	A'	1226	1148	6.75
19	A'	1209	1132	0.49
20	A'	1129	1057	4.76
21	A'	1118	1047	0.82
22	A'	1064	996	3.37
23	A'	1020	955	0.65
24	A'	985	923	20.44
25	A'	751	703	1.85
26	A'	629	589	0.66
27	A'	597	559	25.52
28	A'	467	438	0.47
29	A'	370	346	0.73
30	A'	223	209	4.62
31	A"	3222	3017	6.66
32	A"	1534	1437	8.90
33	A"	1059	992	0.99
34	A"	930	871	0.40
35	A"	918	860	0.27
36	A"	893	837	0.66
37	A"	849	795	0.29
38	A"	741	694	60.65
39	A"	595	557	11.88
40	A"	491	460	0.58
41	A"	407	381	0.05
42	A"	390	365	0.00
43	A"	180	169	0.21
44	A"	150	141	0.01
45	A"	51	47	3.03

Unscaled Zero Point Vibrational Energy (zpe) 30618.7 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 28674.4 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 MP2/6-31G**

A	B	C
0.12269	0.04058	0.03067

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.657	2.202	0.000
C2	0.233	1.690	0.000
C3	0.000	0.212	0.000
O4	-0.717	2.474	0.000
C5	1.051	-0.716	0.000
C6	-1.325	-0.247	0.000
C7	0.777	-2.084	0.000
C8	-1.594	-1.612	0.000
C9	-0.544	-2.534	0.000
H10	1.632	3.288	0.000
H11	2.193	1.849	0.880
H12	2.193	1.849	-0.880
H13	2.080	-0.380	0.000
H14	-2.122	0.485	0.000
H15	1.593	-2.796	0.000
H16	-2.619	-1.960	0.000
H17	-0.753	-3.597	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5129	2.5898	2.3890	2.9799	3.8587	4.3751	5.0119	5.2229	1.0859	1.0899	1.0899	2.6167	4.1504	4.9985	5.9677	6.2798
C2	1.5129		1.4966	1.2317	2.5409	2.4859	3.8126	3.7742	4.2954	2.1233	2.1545	2.1545	2.7741	2.6454	4.6873	4.6329	5.3780
C3	2.5898	1.4966		2.3730	1.4019	1.4022	2.4234	2.4225	2.7996	3.4820	2.8749	2.8749	2.1626	2.1393	3.4033	3.4029	3.8823
O4	2.3890	1.2317	2.3730		3.6468	2.7880	4.7962	4.1794	5.0115	2.4854	3.1038	3.1038	3.9959	2.4352	5.7536	4.8255	6.0709
C5	2.9799	2.5409	1.4019	3.6468		2.4222	1.3952	2.7933	2.4192	4.0452	2.9418	2.9418	1.0821	3.3926	2.1496	3.8760	3.3996
C6	3.8587	2.4859	1.4022	2.7880	2.4222		2.7917	1.3917	2.4175	4.6083	4.1887	4.1887	3.4078	1.0818	3.8744	2.1475	3.3984
C7	4.3751	3.8126	2.4234	4.7962	1.3952	2.7917		2.4178	1.3957	5.4389	4.2712	4.2712	2.1446	3.8733	1.0826	3.3988	2.1522
C8	5.0119	3.7742	2.4225	4.1794	2.7933	1.3917	2.4178		1.3980	5.8666	5.2056	5.2056	3.8753	2.1627	3.3995	1.0827	2.1553
C9	5.2229	4.2954	2.7996	5.0115	2.4192	2.4175	1.3957	1.3980		6.2154	5.2419	5.2419	3.3949	3.4072	2.1521	2.1536	1.0827
H10	1.0859	2.1233	3.4820	2.4854	4.0452	4.6083	5.4389	5.8666	6.2154		1.7780	1.7780	3.6951	4.6844	6.0838	6.7540	7.2859
H11	1.0899	2.1545	2.8749	3.1038	2.9418	4.1887	4.2712	5.2056	5.2419	1.7780		1.7608	2.3990	4.6102	4.7653	6.2005	6.2537
H12	1.0899	2.1545	2.8749	3.1038	2.9418	4.1887	4.2712	5.2056	5.2419	1.7780	1.7608		2.3990	4.6102	4.7653	6.2005	6.2537
H13	2.6167	2.7741	2.1626	3.9959	1.0821	3.4078	2.1446	3.8753	3.3949	3.6951	2.3990	2.3990		4.2900	2.4645	4.9580	4.2865
H14	4.1504	2.6454	2.1393	2.4352	3.3926	1.0818	3.8733	2.1627	3.4072	4.6844	4.6102	4.6102	4.2900		4.9559	2.4958	4.3052
H15	4.9985	4.6873	3.4033	5.7536	2.1496	3.8744	1.0826	3.3995	2.1521	6.0838	4.7653	4.7653	2.4645	4.9559		4.2939	2.4787
H16	5.9677	4.6329	3.4029	4.8255	3.8760	2.1475	3.3988	1.0827	2.1536	6.7540	6.2005	6.2005	4.9580	2.4958	4.2939		2.4818
H17	6.2798	5.3780	3.8823	6.0709	3.3996	3.3984	2.1522	2.1553	1.0827	7.2859	6.2537	6.2537	4.2865	4.3052	2.4787	2.4818

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.757	C1	C2	O4	120.679
C2	C1	H10	108.464	C2	C1	H11	110.689
C2	C1	H12	110.689	C2	C3	C5	122.444
C2	C3	C6	118.058	C3	C2	O4	120.564
C3	C5	C7	120.087	C3	C5	H13	120.525
C3	C6	C8	120.236	C3	C6	H14	118.335
C5	C3	C6	119.497	C5	C7	C9	120.177
C5	C7	H15	119.813	C6	C8	C9	120.131
C6	C8	H16	119.913	C7	C5	H13	119.389
C7	C9	C8	119.872	C7	C9	H17	120.013
C8	C6	H14	121.429	C8	C9	H17	120.115
C9	C7	H15	120.010	C9	C8	H16	119.956
H10	C1	H11	109.612	H10	C1	H12	109.612
H11	C1	H12	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

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: MP2/6-31G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)