CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-383.783011
Energy at 298.15K
HF Energy	-382.498670
Nuclear repulsion energy	400.693339

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3098	4.90
2	A'	3280	3091	11.42
3	A'	3271	3082	19.89
4	A'	3260	3072	8.41
5	A'	3250	3062	0.03
6	A'	3237	3050	10.75
7	A'	3115	2935	3.64
8	A'	1823	1718	159.97
9	A'	1703	1605	8.34
10	A'	1681	1584	5.84
11	A'	1571	1480	1.41
12	A'	1528	1440	8.88
13	A'	1520	1432	14.93
14	A'	1445	1362	43.51
15	A'	1381	1301	3.64
16	A'	1344	1266	24.17
17	A'	1327	1251	121.00
18	A'	1232	1161	5.44
19	A'	1204	1134	0.70
20	A'	1134	1068	4.90
21	A'	1126	1061	1.39
22	A'	1069	1007	4.33
23	A'	1029	969	0.46
24	A'	994	937	19.78
25	A'	756	712	1.84
26	A'	635	598	0.66
27	A'	605	570	27.25
28	A'	470	443	0.88
29	A'	371	350	0.61
30	A'	223	210	5.09
31	A"	3194	3009	8.86
32	A"	1523	1436	10.14
33	A"	1054	993	0.30
34	A"	943	889	0.38
35	A"	927	874	0.24
36	A"	898	846	0.54
37	A"	853	804	0.28
38	A"	739	697	86.71
39	A"	580	547	15.74
40	A"	437	412	0.07
41	A"	379	357	0.02
42	A"	366	345	0.35
43	A"	164	154	0.01
44	A"	137	129	0.01
45	A"	13i	12i	3.77

Unscaled Zero Point Vibrational Energy (zpe) 30525.8 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 28764.4 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 CCD/6-31+G**

A	B	C
0.12294	0.04040	0.03058

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	2.156	0.000
C2	0.286	1.688	0.000
C3	0.000	0.212	0.000
O4	-0.630	2.497	0.000
C5	1.023	-0.745	0.000
C6	-1.338	-0.210	0.000
C7	0.713	-2.107	0.000
C8	-1.645	-1.569	0.000
C9	-0.620	-2.521	0.000
H10	1.737	3.243	0.000
H11	2.252	1.786	0.882
H12	2.252	1.786	-0.882
H13	2.062	-0.441	0.000
H14	-2.119	0.537	0.000
H15	1.509	-2.840	0.000
H16	-2.679	-1.887	0.000
H17	-0.859	-3.577	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5152	2.6008	2.3820	2.9853	3.8723	4.3823	5.0248	5.2333	1.0868	1.0911	1.0911	2.6187	4.1735	5.0010	5.9808	6.2896
C2	1.5152		1.5038	1.2224	2.5423	2.4982	3.8191	3.7866	4.3058	2.1266	2.1568	2.1568	2.7722	2.6667	4.6904	4.6454	5.3882
C3	2.6008	1.5038		2.3707	1.4011	1.4027	2.4260	2.4242	2.8025	3.4936	2.8858	2.8858	2.1625	2.1439	3.4047	3.4038	3.8850
O4	2.3820	1.2224	2.3707		3.6395	2.7985	4.7962	4.1910	5.0185	2.4818	3.0967	3.0967	3.9848	2.4618	5.7501	4.8400	6.0785
C5	2.9853	2.5423	1.4011	3.6395		2.4210	1.3972	2.7927	2.4199	4.0512	2.9484	2.9484	1.0816	3.3941	2.1507	3.8751	3.4007
C6	3.8723	2.4982	1.4027	2.7985	2.4210		2.7934	1.3930	2.4199	4.6237	4.2011	4.2011	3.4071	1.0811	3.8758	2.1478	3.4005
C7	4.3823	3.8191	2.4260	4.7962	1.3972	2.7934		2.4183	1.3955	5.4472	4.2783	4.2783	2.1435	3.8744	1.0824	3.3993	2.1521
C8	5.0248	3.7866	2.4242	4.1910	2.7927	1.3930	2.4183		1.3991	5.8815	5.2172	5.2172	3.8742	2.1587	3.4007	1.0824	2.1562
C9	5.2333	4.3058	2.8025	5.0185	2.4199	2.4199	1.3955	1.3991		6.2274	5.2515	5.2515	3.3937	3.4059	2.1529	2.1548	1.0825
H10	1.0868	2.1266	3.4936	2.4818	4.0512	4.6237	5.4472	5.8815	6.2274		1.7793	1.7793	3.6982	4.7110	6.0872	6.7695	7.2973
H11	1.0911	2.1568	2.8858	3.0967	2.9484	4.2011	4.2783	5.2172	5.2515	1.7793		1.7646	2.4031	4.6309	4.7677	6.2121	6.2625
H12	1.0911	2.1568	2.8858	3.0967	2.9484	4.2011	4.2783	5.2172	5.2515	1.7793	1.7646		2.4031	4.6309	4.7677	6.2121	6.2625
H13	2.6187	2.7722	2.1625	3.9848	1.0816	3.4071	2.1435	3.8742	3.3937	3.6982	2.4031	2.4031		4.2936	2.4617	4.9567	4.2854
H14	4.1735	2.6667	2.1439	2.4618	3.3941	1.0811	3.8744	2.1587	3.4059	4.7110	4.6309	4.6309	4.2936		4.9568	2.4882	4.3025
H15	5.0010	4.6904	3.4047	5.7501	2.1507	3.8758	1.0824	3.4007	2.1529	6.0872	4.7677	4.7677	2.4617	4.9568		4.2956	2.4805
H16	5.9808	4.6454	3.4038	4.8400	3.8751	2.1478	3.3993	1.0824	2.1548	6.7695	6.2121	6.2121	4.9567	2.4882	4.2956		2.4834
H17	6.2896	5.3882	3.8850	6.0785	3.4007	3.4005	2.1521	2.1562	1.0825	7.2973	6.2625	6.2625	4.2854	4.3025	2.4805	2.4834

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.968	C1	C2	O4	120.560
C2	C1	H10	108.508	C2	C1	H11	110.635
C2	C1	H12	110.635	C2	C3	C5	122.093
C2	C3	C6	118.486	C3	C2	O4	120.472
C3	C5	C7	120.220	C3	C5	H13	120.616
C3	C6	C8	120.247	C3	C6	H14	118.774
C5	C3	C6	119.421	C5	C7	C9	120.110
C5	C7	H15	119.772	C6	C8	C9	120.156
C6	C8	H16	119.847	C7	C5	H13	119.163
C7	C9	C8	119.845	C7	C9	H17	120.038
C8	C6	H14	120.978	C8	C9	H17	120.117
C9	C7	H15	120.118	C9	C8	H16	119.997
H10	C1	H11	109.565	H10	C1	H12	109.565
H11	C1	H12	107.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)