CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-383.694341
Energy at 298.15K	-383.702561
HF Energy	-382.474239
Nuclear repulsion energy	401.122561

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3071	3.71
2	A'	3260	3060	10.60
3	A'	3252	3052	20.23
4	A'	3242	3043	7.37
5	A'	3231	3033	0.05
6	A'	3226	3028	8.58
7	A'	3108	2917	1.91
8	A'	1863	1748	135.72
9	A'	1711	1606	10.54
10	A'	1689	1585	5.88
11	A'	1577	1480	1.05
12	A'	1535	1441	8.44
13	A'	1527	1433	21.89
14	A'	1450	1361	57.69
15	A'	1381	1296	4.44
16	A'	1343	1260	124.87
17	A'	1331	1250	31.16
18	A'	1241	1165	6.85
19	A'	1213	1139	0.57
20	A'	1142	1072	4.73
21	A'	1131	1062	1.43
22	A'	1076	1010	3.96
23	A'	1033	969	0.54
24	A'	1000	938	16.69
25	A'	761	714	1.38
26	A'	639	600	0.84
27	A'	609	572	29.46
28	A'	475	446	1.02
29	A'	375	352	0.78
30	A'	227	213	4.97
31	A"	3180	2985	7.18
32	A"	1536	1441	11.06
33	A"	1073	1007	1.53
34	A"	938	880	0.89
35	A"	920	864	0.38
36	A"	898	843	0.65
37	A"	857	804	0.30
38	A"	752	706	66.79
39	A"	616	578	16.89
40	A"	547	513	0.93
41	A"	418	393	0.06
42	A"	402	377	0.00
43	A"	184	173	0.14
44	A"	155	145	0.02
45	A"	51	48	3.51

Unscaled Zero Point Vibrational Energy (zpe) 30722.5 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 28836.1 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 MP3/6-31G*

A	B	C
0.12315	0.04054	0.03067

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.677	2.196	0.000
C2	0.249	1.690	0.000
C3	0.000	0.210	0.000
O4	-0.685	2.472	0.000
C5	1.041	-0.725	0.000
C6	-1.328	-0.236	0.000
C7	0.756	-2.091	0.000
C8	-1.610	-1.598	0.000
C9	-0.567	-2.529	0.000
H10	1.654	3.286	0.000
H11	2.216	1.840	0.884
H12	2.216	1.840	-0.884
H13	2.077	-0.400	0.000
H14	-2.124	0.502	0.000
H15	1.568	-2.812	0.000
H16	-2.642	-1.938	0.000
H17	-0.788	-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		1.5147	2.5988	2.3783	2.9891	3.8660	4.3843	5.0193	5.2304	1.0904	1.0948	1.0948	2.6262	4.1608	5.0086	5.9776	6.2912
C2	1.5147		1.5004	1.2185	2.5414	2.4896	3.8145	3.7769	4.2970	2.1264	2.1614	2.1614	2.7762	2.6535	4.6910	4.6383	5.3834
C3	2.5988	1.5004		2.3631	1.3994	1.4014	2.4221	2.4209	2.7973	3.4922	2.8892	2.8892	2.1645	2.1435	3.4049	3.4046	3.8838
O4	2.3783	1.2185	2.3631		3.6332	2.7834	4.7849	4.1736	5.0022	2.4771	3.0977	3.0977	3.9844	2.4392	5.7443	4.8239	6.0656
C5	2.9891	2.5414	1.3994	3.6332		2.4192	1.3952	2.7906	2.4166	4.0575	2.9568	2.9568	1.0856	3.3940	2.1524	3.8769	3.4010
C6	3.8660	2.4896	1.4014	2.7834	2.4192		2.7901	1.3906	2.4157	4.6153	4.2016	4.2016	3.4090	1.0849	3.8763	2.1492	3.3999
C7	4.3843	3.8145	2.4221	4.7849	1.3952	2.7901		2.4164	1.3939	5.4511	4.2855	4.2855	2.1456	3.8748	1.0863	3.4010	2.1537
C8	5.0193	3.7769	2.4209	4.1736	2.7906	1.3906	2.4164		1.3975	5.8741	5.2188	5.2188	3.8762	2.1618	3.4021	1.0863	2.1576
C9	5.2304	4.2970	2.7973	5.0022	2.4166	2.4157	1.3939	1.3975		6.2246	5.2550	5.2550	3.3946	3.4070	2.1545	2.1569	1.0865
H10	1.0904	2.1264	3.4922	2.4771	4.0575	4.6153	5.4511	5.8741	6.2246		1.7852	1.7852	3.7098	4.6928	6.0982	6.7629	7.2991
H11	1.0948	2.1614	2.8892	3.0977	2.9568	4.2016	4.2855	5.2188	5.2550	1.7852		1.7689	2.4124	4.6262	4.7794	6.2165	6.2705
H12	1.0948	2.1614	2.8892	3.0977	2.9568	4.2016	4.2855	5.2188	5.2550	1.7852	1.7689		2.4124	4.6262	4.7794	6.2165	6.2705
H13	2.6262	2.7762	2.1645	3.9844	1.0856	3.4090	2.1456	3.8762	3.3946	3.7098	2.4124	2.4124		4.2960	2.4649	4.9625	4.2893
H14	4.1608	2.6535	2.1435	2.4392	3.3940	1.0849	3.8748	2.1618	3.4070	4.6928	4.6262	4.6262	4.2960		4.9611	2.4938	4.3071
H15	5.0086	4.6910	3.4049	5.7443	2.1524	3.8763	1.0863	3.4021	2.1545	6.0982	4.7794	4.7794	2.4649	4.9611		4.2999	2.4821
H16	5.9776	4.6383	3.4046	4.8239	3.8769	2.1492	3.4010	1.0863	2.1569	6.7629	6.2165	6.2165	4.9625	2.4938	4.2999		2.4854
H17	6.2912	5.3834	3.8838	6.0656	3.4010	3.3999	2.1537	2.1576	1.0865	7.2991	6.2705	6.2705	4.2893	4.3071	2.4821	2.4854

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.064	C1	C2	O4	120.564
C2	C1	H10	108.317	C2	C1	H11	110.815
C2	C1	H12	110.815	C2	C3	C5	122.387
C2	C3	C6	118.134	C3	C2	O4	120.372
C3	C5	C7	120.161	C3	C5	H13	120.628
C3	C6	C8	120.247	C3	C6	H14	118.557
C5	C3	C6	119.479	C5	C7	C9	120.099
C5	C7	H15	119.801	C6	C8	C9	120.097
C6	C8	H16	119.883	C7	C5	H13	119.211
C7	C9	C8	119.918	C7	C9	H17	120.014
C8	C6	H14	121.197	C8	C9	H17	120.069
C9	C7	H15	120.100	C9	C8	H16	120.020
H10	C1	H11	109.558	H10	C1	H12	109.558
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: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)