CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-383.416249
Energy at 298.15K	-383.424858
HF Energy	-382.476048
Nuclear repulsion energy	403.611912

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3110	3.30
2	A'	3354	3098	10.59
3	A'	3344	3089	22.88
4	A'	3333	3079	9.09
5	A'	3321	3068	0.05
6	A'	3308	3056	10.07
7	A'	3190	2946	2.25
8	A'	1930	1782	197.08
9	A'	1778	1643	15.79
10	A'	1755	1621	7.00
11	A'	1633	1509	0.90
12	A'	1581	1460	12.55
13	A'	1580	1459	19.29
14	A'	1505	1390	55.73
15	A'	1431	1322	4.87
16	A'	1382	1276	151.11
17	A'	1363	1259	18.10
18	A'	1279	1182	9.10
19	A'	1243	1148	1.53
20	A'	1178	1088	4.56
21	A'	1169	1079	1.51
22	A'	1112	1027	3.24
23	A'	1069	988	0.45
24	A'	1032	953	19.16
25	A'	785	725	1.29
26	A'	661	611	0.92
27	A'	628	580	32.92
28	A'	489	452	1.18
29	A'	385	356	0.85
30	A'	233	215	5.42
31	A"	3262	3013	9.01
32	A"	1585	1464	10.71
33	A"	1118	1033	1.80
34	A"	1039	960	0.50
35	A"	1026	948	0.28
36	A"	990	915	1.82
37	A"	919	849	0.22
38	A"	810	748	58.46
39	A"	698	645	20.68
40	A"	627	579	10.23
41	A"	449	415	0.01
42	A"	432	399	0.00
43	A"	187	173	0.11
44	A"	164	151	0.05
45	A"	56	52	3.96

Unscaled Zero Point Vibrational Energy (zpe) 31890.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 29457.3 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 CID/6-31G*

A	B	C
0.12484	0.04097	0.03102

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.674	2.181	0.000
C2	0.251	1.682	0.000
C3	0.000	0.208	0.000
O4	-0.672	2.460	0.000
C5	1.030	-0.725	0.000
C6	-1.320	-0.234	0.000
C7	0.745	-2.081	0.000
C8	-1.604	-1.586	0.000
C9	-0.571	-2.512	0.000
H10	1.658	3.264	0.000
H11	2.209	1.828	0.879
H12	2.209	1.828	-0.879
H13	2.060	-0.407	0.000
H14	-2.109	0.500	0.000
H15	1.550	-2.799	0.000
H16	-2.630	-1.920	0.000
H17	-0.793	-3.568	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5087	2.5879	2.3628	2.9772	3.8467	4.3626	4.9936	5.2025	1.0830	1.0874	1.0874	2.6167	4.1399	4.9820	5.9449	6.2558
C2	1.5087		1.4950	1.2070	2.5302	2.4769	3.7952	3.7569	4.2732	2.1177	2.1511	2.1511	2.7630	2.6390	4.6653	4.6116	5.3520
C3	2.5879	1.4950		2.3499	1.3900	1.3920	2.4072	2.4061	2.7789	3.4770	2.8765	2.8765	2.1493	2.1290	3.3828	3.3827	3.8578
O4	2.3628	1.2070	2.3499		3.6114	2.7699	4.7568	4.1510	4.9724	2.4651	3.0774	3.0774	3.9597	2.4300	5.7089	4.7970	6.0284
C5	2.9772	2.5302	1.3900	3.6114		2.4012	1.3854	2.7712	2.3989	4.0388	2.9462	2.9462	1.0777	3.3696	2.1378	3.8497	3.3764
C6	3.8467	2.4769	1.3920	2.7699	2.4012		2.7709	1.3814	2.3983	4.5937	4.1801	4.1801	3.3842	1.0769	3.8495	2.1351	3.3756
C7	4.3626	3.7952	2.4072	4.7568	1.3854	2.7709		2.4009	1.3846	5.4228	4.2655	4.2655	2.1289	3.8477	1.0785	3.3784	2.1386
C8	4.9936	3.7569	2.4061	4.1510	2.7712	1.3814	2.4009		1.3877	5.8447	5.1923	5.1923	3.8488	2.1453	3.3795	1.0786	2.1420
C9	5.2025	4.2732	2.7789	4.9724	2.3989	2.3983	1.3846	1.3877		6.1911	5.2278	5.2278	3.3691	3.3814	2.1401	2.1421	1.0789
H10	1.0830	2.1177	3.4770	2.4651	4.0388	4.5937	5.4228	5.8447	6.1911		1.7716	1.7716	3.6930	4.6723	6.0643	6.7274	7.2580
H11	1.0874	2.1511	2.8765	3.0774	2.9462	4.1801	4.2655	5.1923	5.2278	1.7716		1.7570	2.4057	4.6018	4.7555	6.1827	6.2362
H12	1.0874	2.1511	2.8765	3.0774	2.9462	4.1801	4.2655	5.1923	5.2278	1.7716	1.7570		2.4057	4.6018	4.7555	6.1827	6.2362
H13	2.6167	2.7630	2.1493	3.9597	1.0777	3.3842	2.1289	3.8488	3.3691	3.6930	2.4057	2.4057		4.2659	2.4461	4.9273	4.2575
H14	4.1399	2.6390	2.1290	2.4300	3.3696	1.0769	3.8477	2.1453	3.3814	4.6723	4.6018	4.6018	4.2659		4.9262	2.4750	4.2750
H15	4.9820	4.6653	3.3828	5.7089	2.1378	3.8495	1.0785	3.3795	2.1401	6.0643	4.7555	4.7555	2.4461	4.9262		4.2709	2.4652
H16	5.9449	4.6116	3.3827	4.7970	3.8497	2.1351	3.3784	1.0786	2.1421	6.7274	6.1827	6.1827	4.9273	2.4750	4.2709		2.4678
H17	6.2558	5.3520	3.8578	6.0284	3.3764	3.3756	2.1386	2.1420	1.0789	7.2580	6.2362	6.2362	4.2575	4.2750	2.4652	2.4678

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.988	C1	C2	O4	120.530
C2	C1	H10	108.477	C2	C1	H11	110.864
C2	C1	H12	110.864	C2	C3	C5	122.530
C2	C3	C6	118.135	C3	C2	O4	120.482
C3	C5	C7	120.298	C3	C5	H13	120.624
C3	C6	C8	120.357	C3	C6	H14	118.603
C5	C3	C6	119.335	C5	C7	C9	120.000
C5	C7	H15	119.854	C6	C8	C9	120.008
C6	C8	H16	119.935	C7	C5	H13	119.078
C7	C9	C8	120.002	C7	C9	H17	119.973
C8	C6	H14	121.040	C8	C9	H17	120.026
C9	C7	H15	120.146	C9	C8	H16	120.056
H10	C1	H11	109.418	H10	C1	H12	109.418
H11	C1	H12	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)