CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-383.710263
Energy at 298.15K	-383.718480
HF Energy	-382.473237
Nuclear repulsion energy	400.459119

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3060	3.57
2	A'	3228	3048	11.66
3	A'	3219	3039	23.69
4	A'	3208	3029	9.21
5	A'	3197	3019	0.04
6	A'	3193	3015	10.21
7	A'	3078	2906	2.44
8	A'	1816	1715	127.55
9	A'	1700	1605	11.13
10	A'	1678	1584	6.47
11	A'	1566	1479	0.77
12	A'	1526	1441	8.46
13	A'	1516	1431	20.40
14	A'	1442	1362	50.58
15	A'	1373	1297	4.58
16	A'	1334	1260	82.78
17	A'	1324	1250	68.45
18	A'	1234	1165	7.36
19	A'	1207	1140	0.59
20	A'	1135	1072	4.51
21	A'	1124	1061	1.25
22	A'	1069	1009	3.35
23	A'	1028	970	0.39
24	A'	992	937	16.69
25	A'	755	713	1.53
26	A'	635	600	0.71
27	A'	604	570	27.76
28	A'	471	445	0.84
29	A'	372	352	0.79
30	A'	226	213	4.87
31	A"	3149	2973	8.84
32	A"	1528	1443	10.26
33	A"	1068	1008	1.43
34	A"	943	891	0.85
35	A"	925	874	0.38
36	A"	902	852	0.75
37	A"	856	808	0.26
38	A"	752	711	61.80
39	A"	621	587	17.85
40	A"	566	535	1.81
41	A"	419	395	0.04
42	A"	403	380	0.00
43	A"	185	174	0.13
44	A"	154	146	0.02
45	A"	52	49	3.38

Unscaled Zero Point Vibrational Energy (zpe) 30504.5 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 28805.4 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 CCSD/6-31G*

A	B	C
0.12273	0.04041	0.03058

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.671	2.203	0.000
C2	0.243	1.693	0.000
C3	0.000	0.210	0.000
O4	-0.698	2.476	0.000
C5	1.045	-0.723	0.000
C6	-1.328	-0.242	0.000
C7	0.765	-2.091	0.000
C8	-1.605	-1.607	0.000
C9	-0.558	-2.535	0.000
H10	1.647	3.296	0.000
H11	2.211	1.849	0.886
H12	2.211	1.849	-0.886
H13	2.082	-0.394	0.000
H14	-2.128	0.494	0.000
H15	1.582	-2.811	0.000
H16	-2.638	-1.950	0.000
H17	-0.775	-3.602	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5164	2.6007	2.3848	2.9924	3.8693	4.3891	5.0249	5.2361	1.0927	1.0970	1.0970	2.6294	4.1652	5.0148	5.9852	6.2993
C2	1.5164		1.5028	1.2240	2.5459	2.4926	3.8206	3.7824	4.3032	2.1302	2.1646	2.1646	2.7818	2.6564	4.6991	4.6453	5.3921
C3	2.6007	1.5028		2.3708	1.4008	1.4027	2.4255	2.4246	2.8011	3.4973	2.8917	2.8917	2.1677	2.1464	3.4104	3.4102	3.8901
O4	2.3848	1.2240	2.3708		3.6429	2.7900	4.7961	4.1822	5.0125	2.4840	3.1057	3.1057	3.9956	2.4434	5.7577	4.8329	6.0782
C5	2.9924	2.5459	1.4008	3.6429		2.4207	1.3968	2.7935	2.4191	4.0634	2.9600	2.9600	1.0880	3.3977	2.1560	3.8823	3.4058
C6	3.8693	2.4926	1.4027	2.7900	2.4207		2.7928	1.3926	2.4181	4.6220	4.2053	4.2053	3.4129	1.0871	3.8816	2.1532	3.4048
C7	4.3891	3.8206	2.4255	4.7961	1.3968	2.7928		2.4194	1.3957	5.4587	4.2900	4.2900	2.1483	3.8798	1.0888	3.4064	2.1572
C8	5.0249	3.7824	2.4246	4.1822	2.7935	1.3926	2.4194		1.3989	5.8829	5.2245	5.2245	3.8814	2.1649	3.4074	1.0888	2.1608
C9	5.2361	4.3032	2.8011	5.0125	2.4191	2.4181	1.3957	1.3989		6.2333	5.2606	5.2606	3.3989	3.4112	2.1584	2.1605	1.0889
H10	1.0927	2.1302	3.4973	2.4840	4.0634	4.6220	5.4587	5.8829	6.2333		1.7881	1.7881	3.7151	4.7002	6.1068	6.7737	7.3102
H11	1.0970	2.1646	2.8917	3.1057	2.9600	4.2053	4.2900	5.2245	5.2606	1.7881		1.7727	2.4152	4.6312	4.7849	6.2244	6.2782
H12	1.0970	2.1646	2.8917	3.1057	2.9600	4.2053	4.2900	5.2245	5.2606	1.7881	1.7727		2.4152	4.6312	4.7849	6.2244	6.2782
H13	2.6294	2.7818	2.1677	3.9956	1.0880	3.4129	2.1483	3.8814	3.3989	3.7151	2.4152	2.4152		4.3020	2.4680	4.9702	4.2956
H14	4.1652	2.6564	2.1464	2.4434	3.3977	1.0871	3.8798	2.1649	3.4112	4.7002	4.6312	4.6312	4.3020		4.9685	2.4975	4.3135
H15	5.0148	4.6991	3.4104	5.7577	2.1560	3.8816	1.0888	3.4074	2.1584	6.1068	4.7849	4.7849	2.4680	4.9685		4.3075	2.4866
H16	5.9852	4.6453	3.4102	4.8329	3.8823	2.1532	3.4064	1.0888	2.1605	6.7737	6.2244	6.2244	4.9702	2.4975	4.3075		2.4897
H17	6.2993	5.3921	3.8901	6.0782	3.4058	3.4048	2.1572	2.1608	1.0889	7.3102	6.2782	6.2782	4.2956	4.3135	2.4866	2.4897

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.946	C1	C2	O4	120.607
C2	C1	H10	108.375	C2	C1	H11	110.827
C2	C1	H12	110.827	C2	C3	C5	122.474
C2	C3	C6	118.115	C3	C2	O4	120.447
C3	C5	C7	120.225	C3	C5	H13	120.626
C3	C6	C8	120.311	C3	C6	H14	118.549
C5	C3	C6	119.411	C5	C7	C9	120.063
C5	C7	H15	119.810	C6	C8	C9	120.054
C6	C8	H16	119.897	C7	C5	H13	119.149
C7	C9	C8	119.936	C7	C9	H17	119.997
C8	C6	H14	121.140	C8	C9	H17	120.067
C9	C7	H15	120.127	C9	C8	H16	120.049
H10	C1	H11	109.499	H10	C1	H12	109.499
H11	C1	H12	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)