CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-383.763331
Energy at 298.15K	-383.771578
HF Energy	-382.488409
Nuclear repulsion energy	401.163322

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3089	4.27
2	A'	3283	3078	12.89
3	A'	3274	3070	23.95
4	A'	3263	3060	8.88
5	A'	3253	3050	0.04
6	A'	3247	3045	11.38
7	A'	3125	2930	2.93
8	A'	1850	1735	120.72
9	A'	1713	1606	7.76
10	A'	1691	1585	5.52
11	A'	1579	1480	1.04
12	A'	1538	1442	6.38
13	A'	1528	1432	17.17
14	A'	1450	1360	44.10
15	A'	1383	1297	4.49
16	A'	1344	1260	45.78
17	A'	1333	1250	98.79
18	A'	1236	1159	5.64
19	A'	1207	1132	0.43
20	A'	1138	1067	4.40
21	A'	1130	1059	1.80
22	A'	1074	1007	3.10
23	A'	1031	967	0.39
24	A'	997	935	18.35
25	A'	758	710	1.71
26	A'	637	597	0.71
27	A'	606	568	28.16
28	A'	472	442	0.74
29	A'	372	349	0.81
30	A'	225	211	4.73
31	A"	3204	3004	9.96
32	A"	1540	1444	8.13
33	A"	1072	1005	0.86
34	A"	959	900	0.43
35	A"	944	885	0.21
36	A"	916	859	0.92
37	A"	866	812	0.21
38	A"	755	708	56.47
39	A"	614	576	14.96
40	A"	551	516	1.33
41	A"	417	391	0.01
42	A"	400	375	0.00
43	A"	184	172	0.11
44	A"	154	144	0.03
45	A"	48	45	3.26

Unscaled Zero Point Vibrational Energy (zpe) 30825.7 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 28902.2 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 CCD/6-31G**

A	B	C
0.12317	0.04051	0.03066

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.692	2.182	0.000
C2	0.258	1.690	0.000
C3	0.000	0.210	0.000
O4	-0.670	2.481	0.000
C5	1.035	-0.731	0.000
C6	-1.330	-0.229	0.000
C7	0.743	-2.095	0.000
C8	-1.619	-1.590	0.000
C9	-0.582	-2.526	0.000
H10	1.683	3.268	0.000
H11	2.223	1.821	0.881
H12	2.223	1.821	-0.881
H13	2.069	-0.412	0.000
H14	-2.119	0.509	0.000
H15	1.549	-2.818	0.000
H16	-2.648	-1.923	0.000
H17	-0.807	-3.585	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5156	2.5986	2.3812	2.9864	3.8665	4.3814	5.0191	5.2291	1.0861	1.0904	1.0904	2.6211	4.1618	5.0019	5.9743	6.2854
C2	1.5156		1.5028	1.2199	2.5430	2.4918	3.8165	3.7796	4.2998	2.1261	2.1571	2.1571	2.7740	2.6545	4.6891	4.6375	5.3820
C3	2.5986	1.5028		2.3682	1.3991	1.4008	2.4221	2.4209	2.7977	3.4910	2.8833	2.8833	2.1599	2.1398	3.4008	3.4005	3.8799
O4	2.3812	1.2199	2.3682		3.6371	2.7899	4.7898	4.1804	5.0086	2.4818	3.0958	3.0958	3.9838	2.4468	5.7449	4.8281	6.0679
C5	2.9864	2.5430	1.3991	3.6371		2.4181	1.3951	2.7897	2.4165	4.0515	2.9495	2.9495	1.0814	3.3892	2.1489	3.8718	3.3970
C6	3.8665	2.4918	1.4008	2.7899	2.4181		2.7893	1.3909	2.4158	4.6169	4.1958	4.1958	3.4035	1.0806	3.8714	2.1461	3.3962
C7	4.3814	3.8165	2.4221	4.7898	1.3951	2.7893		2.4155	1.3937	5.4453	4.2781	4.2781	2.1426	3.8697	1.0821	3.3960	2.1501
C8	5.0191	3.7796	2.4209	4.1804	2.7897	1.3909	2.4155		1.3971	5.8744	5.2126	5.2126	3.8710	2.1581	3.3972	1.0821	2.1539
C9	5.2291	4.2998	2.7977	5.0086	2.4165	2.4158	1.3937	1.3971		6.2219	5.2483	5.2483	3.3908	3.4026	2.1507	2.1527	1.0822
H10	1.0861	2.1261	3.4910	2.4818	4.0515	4.6169	5.4453	5.8744	6.2219		1.7784	1.7784	3.7001	4.6977	6.0874	6.7612	7.2918
H11	1.0904	2.1571	2.8833	3.0958	2.9495	4.1958	4.2781	5.2126	5.2483	1.7784		1.7623	2.4052	4.6204	4.7694	6.2068	6.2595
H12	1.0904	2.1571	2.8833	3.0958	2.9495	4.1958	4.2781	5.2126	5.2483	1.7784	1.7623		2.4052	4.6204	4.7694	6.2068	6.2595
H13	2.6211	2.7740	2.1599	3.9838	1.0814	3.4035	2.1426	3.8710	3.3908	3.7001	2.4052	2.4052		4.2874	2.4614	4.9531	4.2824
H14	4.1618	2.6545	2.1398	2.4468	3.3892	1.0806	3.8697	2.1581	3.4026	4.6977	4.6204	4.6204	4.2874		4.9518	2.4892	4.2994
H15	5.0019	4.6891	3.4008	5.7449	2.1489	3.8714	1.0821	3.3972	2.1507	6.0874	4.7694	4.7694	2.4614	4.9518		4.2916	2.4777
H16	5.9743	4.6375	3.4005	4.8281	3.8718	2.1461	3.3960	1.0821	2.1527	6.7612	6.2068	6.2068	4.9531	2.4892	4.2916		2.4807
H17	6.2854	5.3820	3.8799	6.0679	3.3970	3.3962	2.1501	2.1539	1.0822	7.2918	6.2595	6.2595	4.2824	4.2994	2.4777	2.4807

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.841	C1	C2	O4	120.646
C2	C1	H10	108.482	C2	C1	H11	110.676
C2	C1	H12	110.676	C2	C3	C5	122.363
C2	C3	C6	118.185	C3	C2	O4	120.514
C3	C5	C7	120.181	C3	C5	H13	120.558
C3	C6	C8	120.261	C3	C6	H14	118.591
C5	C3	C6	119.452	C5	C7	C9	120.112
C5	C7	H15	119.797	C6	C8	C9	120.111
C6	C8	H16	119.896	C7	C5	H13	119.261
C7	C9	C8	119.884	C7	C9	H17	120.021
C8	C6	H14	121.149	C8	C9	H17	120.095
C9	C7	H15	120.091	C9	C8	H16	119.993
H10	C1	H11	109.586	H10	C1	H12	109.586
H11	C1	H12	107.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)