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	-383.193239
Energy at 298.15K	-383.201361
HF Energy	-382.318841
Nuclear repulsion energy	396.429376

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'	3187	3058	7.24
2	A'	3178	3049	19.10
3	A'	3167	3039	29.17
4	A'	3155	3027	9.18
5	A'	3144	3017	0.01
6	A'	3138	3011	13.84
7	A'	3028	2905	4.02
8	A'	1721	1651	67.87
9	A'	1660	1593	4.01
10	A'	1633	1567	8.74
11	A'	1548	1485	0.32
12	A'	1537	1475	12.89
13	A'	1500	1439	15.61
14	A'	1457	1398	25.73
15	A'	1383	1327	6.71
16	A'	1319	1265	134.23
17	A'	1294	1242	4.88
18	A'	1238	1188	3.88
19	A'	1213	1164	0.50
20	A'	1131	1085	4.75
21	A'	1123	1077	1.22
22	A'	1059	1016	3.77
23	A'	1027	986	1.15
24	A'	994	953	16.98
25	A'	750	720	0.77
26	A'	642	616	0.55
27	A'	602	578	24.99
28	A'	472	453	1.49
29	A'	371	356	0.81
30	A'	224	215	5.00
31	A"	3096	2970	12.81
32	A"	1535	1473	11.43
33	A"	1079	1036	0.96
34	A"	901	865	0.78
35	A"	885	849	0.42
36	A"	865	830	0.73
37	A"	829	795	0.36
38	A"	728	699	72.37
39	A"	606	582	17.37
40	A"	542	520	2.70
41	A"	408	391	0.08
42	A"	394	378	0.00
43	A"	182	175	0.16
44	A"	151	145	0.03
45	A"	39	38	3.79

Unscaled Zero Point Vibrational Energy (zpe) 30066.9 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 28849.2 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
0.12041	0.03957	0.02995

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	1.729	2.192	0.000
C2	0.284	1.697	0.000
C3	0.000	0.214	0.000
O4	-0.659	2.522	0.000
C5	1.039	-0.746	0.000
C6	-1.348	-0.222	0.000
C7	0.734	-2.124	0.000
C8	-1.650	-1.596	0.000
C9	-0.610	-2.552	0.000
H10	1.714	3.290	0.000
H11	2.270	1.836	0.892
H12	2.270	1.836	-0.892
H13	2.086	-0.434	0.000
H14	-2.144	0.526	0.000
H15	1.543	-2.860	0.000
H16	-2.693	-1.924	0.000
H17	-0.845	-3.620	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5272	2.6272	2.4105	3.0184	3.9110	4.4295	5.0763	5.2895	1.0983	1.1026	1.1026	2.6504	4.2155	5.0551	6.0412	6.3567
C2	1.5272		1.5100	1.2529	2.5573	2.5193	3.8476	3.8193	4.3424	2.1410	2.1817	2.1817	2.7909	2.6952	4.7274	4.6878	5.4358
C3	2.6272	1.5100		2.4001	1.4147	1.4168	2.4506	2.4494	2.8327	3.5218	2.9294	2.9294	2.1846	2.1662	3.4392	3.4386	3.9262
O4	2.4105	1.2529	2.4001		3.6829	2.8291	4.8503	4.2356	5.0745	2.4946	3.1379	3.1379	4.0341	2.4872	5.8145	4.8889	6.1449
C5	3.0184	2.5573	1.4147	3.6829		2.4438	1.4112	2.8201	2.4452	4.0928	2.9969	2.9969	1.0930	3.4275	2.1726	3.9136	3.4362
C6	3.9110	2.5193	1.4168	2.8291	2.4438		2.8199	1.4069	2.4445	4.6599	4.2572	4.2572	3.4408	1.0923	3.9134	2.1692	3.4352
C7	4.4295	3.8476	2.4506	4.8503	1.4112	2.8199		2.4418	1.4099	5.5026	4.3406	4.3406	2.1646	3.9121	1.0935	3.4331	2.1749
C8	5.0763	3.8193	2.4494	4.2356	2.8201	1.4069	2.4418		1.4133	5.9328	5.2864	5.2864	3.9130	2.1791	3.4341	1.0934	2.1784
C9	5.2895	4.3424	2.8327	5.0745	2.4452	2.4445	1.4099	1.4133		6.2879	5.3243	5.3243	3.4285	3.4398	2.1744	2.1767	1.0934
H10	1.0983	2.1410	3.5218	2.4946	4.0928	4.6599	5.5026	5.9328	6.2879		1.7944	1.7944	3.7429	4.7458	6.1523	6.8274	7.3692
H11	1.1026	2.1817	2.9294	3.1379	2.9969	4.2572	4.3406	5.2864	5.3243	1.7944		1.7844	2.4461	4.6897	4.8347	6.2904	6.3460
H12	1.1026	2.1817	2.9294	3.1379	2.9969	4.2572	4.3406	5.2864	5.3243	1.7944	1.7844		2.4461	4.6897	4.8347	6.2904	6.3460
H13	2.6504	2.7909	2.1846	4.0341	1.0930	3.4408	2.1646	3.9130	3.4285	3.7429	2.4461	2.4461		4.3375	2.4856	5.0064	4.3293
H14	4.2155	2.6952	2.1662	2.4872	3.4275	1.0923	3.9121	2.1791	3.4398	4.7458	4.6897	4.6897	4.3375		5.0056	2.5109	4.3452
H15	5.0551	4.7274	3.4392	5.8145	2.1726	3.9134	1.0935	3.4341	2.1744	6.1523	4.8347	4.8347	2.4856	5.0056		4.3387	2.5062
H16	6.0412	4.6878	3.4386	4.8889	3.9136	2.1692	3.4331	1.0934	2.1767	6.8274	6.2904	6.2904	5.0064	2.5109	4.3387		2.5091
H17	6.3567	5.4358	3.9262	6.1449	3.4362	3.4352	2.1749	2.1784	1.0934	7.3692	6.3460	6.3460	4.3293	4.3452	2.5062	2.5091

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.762	C1	C2	O4	119.913
C2	C1	H10	108.155	C2	C1	H11	111.087
C2	C1	H12	111.087	C2	C3	C5	121.902
C2	C3	C6	118.773	C3	C2	O4	120.325
C3	C5	C7	120.265	C3	C5	H13	120.649
C3	C6	C8	120.329	C3	C6	H14	118.822
C5	C3	C6	119.324	C5	C7	C9	120.166
C5	C7	H15	119.778	C6	C8	C9	120.176
C6	C8	H16	119.831	C7	C5	H13	119.086
C7	C9	C8	119.739	C7	C9	H17	120.109
C8	C6	H14	120.849	C8	C9	H17	120.151
C9	C7	H15	120.056	C9	C8	H16	119.993
H10	C1	H11	109.229	H10	C1	H12	109.229
H11	C1	H12	108.027

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)