CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-383.792021
Energy at 298.15K
HF Energy	-382.497564
Nuclear repulsion energy	400.827099

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3083	7.65
2	A'	3279	3080	10.02
3	A'	3271	3072	11.99
4	A'	3261	3063	6.46
5	A'	3255	3057	8.43
6	A'	3251	3054	0.20
7	A'	3124	2934	2.75
8	A'	1731	1626	117.26
9	A'	1670	1568	11.93
10	A'	1650	1549	9.77
11	A'	1548	1454	2.39
12	A'	1521	1428	12.12
13	A'	1502	1411	14.75
14	A'	1475	1386	3.51
15	A'	1429	1342	50.01
16	A'	1361	1279	6.30
17	A'	1320	1239	153.87
18	A'	1224	1149	6.55
19	A'	1206	1133	0.43
20	A'	1125	1057	5.47
21	A'	1116	1048	0.60
22	A'	1059	995	4.97
23	A'	1019	957	0.78
24	A'	984	924	22.08
25	A'	750	704	2.01
26	A'	628	590	0.59
27	A'	597	561	24.31
28	A'	467	438	0.60
29	A'	369	347	0.50
30	A'	222	208	5.03
31	A"	3215	3020	5.66
32	A"	1518	1426	11.66
33	A"	1041	978	0.27
34	A"	922	866	0.37
35	A"	909	854	0.21
36	A"	884	830	0.36
37	A"	841	790	0.43
38	A"	730	686	91.98
39	A"	569	535	12.43
40	A"	398	374	0.62
41	A"	368	345	0.02
42	A"	286	269	0.04
43	A"	158	148	0.05
44	A"	127	120	0.04
45	A"	7i	7i	3.63

Unscaled Zero Point Vibrational Energy (zpe) 30327.0 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28483.1 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 MP2=FULL/6-31+G**

A	B	C
0.12267	0.04055	0.03065

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.699	2.167	0.000
C2	0.267	1.685	0.000
C3	0.000	0.214	0.000
O4	-0.666	2.492	0.000
C5	1.036	-0.732	0.000
C6	-1.333	-0.223	0.000
C7	0.739	-2.096	0.000
C8	-1.625	-1.585	0.000
C9	-0.590	-2.526	0.000
H10	1.698	3.252	0.000
H11	2.227	1.802	0.881
H12	2.227	1.802	-0.881
H13	2.070	-0.416	0.000
H14	-2.120	0.519	0.000
H15	1.542	-2.821	0.000
H16	-2.655	-1.915	0.000
H17	-0.817	-3.584	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5104	2.5887	2.3877	2.9741	3.8606	4.3700	5.0121	5.2209	1.0854	1.0895	1.0895	2.6092	4.1594	4.9906	5.9682	6.2769
C2	1.5104		1.4957	1.2341	2.5367	2.4905	3.8109	3.7779	4.2972	2.1216	2.1515	2.1515	2.7683	2.6571	4.6834	4.6371	5.3794
C3	2.5887	1.4957		2.3739	1.4027	1.4027	2.4253	2.4236	2.8020	3.4807	2.8738	2.8738	2.1634	2.1419	3.4044	3.4031	3.8842
O4	2.3877	1.2341	2.3739		3.6461	2.7956	4.7989	4.1879	5.0183	2.4833	3.1021	3.1021	3.9929	2.4507	5.7542	4.8348	6.0776
C5	2.9741	2.5367	1.4027	3.6461		2.4229	1.3960	2.7935	2.4203	4.0392	2.9359	2.9359	1.0814	3.3947	2.1495	3.8758	3.4005
C6	3.8606	2.4905	1.4027	2.7956	2.4229		2.7934	1.3926	2.4197	4.6111	4.1894	4.1894	3.4082	1.0815	3.8756	2.1473	3.4001
C7	4.3700	3.8109	2.4253	4.7989	1.3960	2.7934		2.4183	1.3963	5.4339	4.2650	4.2650	2.1436	3.8747	1.0822	3.3991	2.1525
C8	5.0121	3.7779	2.4236	4.1879	2.7935	1.3926	2.4183		1.3987	5.8681	5.2041	5.2041	3.8749	2.1612	3.4000	1.0822	2.1559
C9	5.2209	4.2972	2.8020	5.0183	2.4203	2.4197	1.3963	1.3987		6.2142	5.2384	5.2384	3.3946	3.4075	2.1526	2.1540	1.0822
H10	1.0854	2.1216	3.4807	2.4833	4.0392	4.6111	5.4339	5.8681	6.2142		1.7770	1.7770	3.6870	4.6953	6.0755	6.7562	7.2839
H11	1.0895	2.1515	2.8738	3.1021	2.9359	4.1894	4.2650	5.2041	5.2384	1.7770		1.7612	2.3919	4.6172	4.7563	6.1991	6.2491
H12	1.0895	2.1515	2.8738	3.1021	2.9359	4.1894	4.2650	5.2041	5.2384	1.7770	1.7612		2.3919	4.6172	4.7563	6.1991	6.2491
H13	2.6092	2.7683	2.1634	3.9929	1.0814	3.4082	2.1436	3.8749	3.3946	3.6870	2.3919	2.3919		4.2928	2.4624	4.9571	4.2859
H14	4.1594	2.6571	2.1419	2.4507	3.3947	1.0815	3.8747	2.1612	3.4075	4.6953	4.6172	4.6172	4.2928		4.9569	2.4919	4.3045
H15	4.9906	4.6834	3.4044	5.7542	2.1495	3.8756	1.0822	3.4000	2.1526	6.0755	4.7563	4.7563	2.4624	4.9569		4.2946	2.4798
H16	5.9682	4.6371	3.4031	4.8348	3.8758	2.1473	3.3991	1.0822	2.1540	6.7562	6.1991	6.1991	4.9571	2.4919	4.2946		2.4827
H17	6.2769	5.3794	3.8842	6.0776	3.4005	3.4001	2.1525	2.1559	1.0822	7.2839	6.2491	6.2491	4.2859	4.3045	2.4798	2.4827

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.892	C1	C2	O4	120.580
C2	C1	H10	108.522	C2	C1	H11	110.648
C2	C1	H12	110.648	C2	C3	C5	122.111
C2	C3	C6	118.432	C3	C2	O4	120.528
C3	C5	C7	120.135	C3	C5	H13	120.578
C3	C6	C8	120.221	C3	C6	H14	118.556
C5	C3	C6	119.458	C5	C7	C9	120.177
C5	C7	H15	119.780	C6	C8	C9	120.189
C6	C8	H16	119.844	C7	C5	H13	119.287
C7	C9	C8	119.821	C7	C9	H17	120.036
C8	C6	H14	121.223	C8	C9	H17	120.143
C9	C7	H15	120.043	C9	C8	H16	119.967
H10	C1	H11	109.580	H10	C1	H12	109.580
H11	C1	H12	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

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/6-31+G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)