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	-383.003568
Energy at 298.15K	-383.012135
HF Energy	-382.324866
Nuclear repulsion energy	400.187167

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'	3315	3100	6.92
2	A'	3305	3091	15.04
3	A'	3294	3080	26.19
4	A'	3282	3069	8.77
5	A'	3270	3058	0.01
6	A'	3255	3044	11.94
7	A'	3140	2936	3.09
8	A'	1797	1681	133.35
9	A'	1741	1628	13.03
10	A'	1712	1601	14.26
11	A'	1615	1510	0.67
12	A'	1586	1483	15.24
13	A'	1564	1463	20.17
14	A'	1514	1416	32.16
15	A'	1440	1347	7.83
16	A'	1373	1284	157.97
17	A'	1349	1262	9.69
18	A'	1286	1203	8.76
19	A'	1257	1176	1.38
20	A'	1176	1100	5.15
21	A'	1169	1094	1.10
22	A'	1103	1032	3.34
23	A'	1073	1004	1.23
24	A'	1035	968	19.43
25	A'	784	733	0.59
26	A'	671	627	0.69
27	A'	626	585	30.23
28	A'	492	460	2.24
29	A'	385	360	0.96
30	A'	232	217	5.84
31	A"	3209	3001	11.26
32	A"	1588	1485	13.55
33	A"	1127	1054	1.71
34	A"	1008	942	0.73
35	A"	991	927	0.43
36	A"	961	899	1.51
37	A"	902	843	0.32
38	A"	793	742	73.38
39	A"	680	636	22.35
40	A"	618	578	10.66
41	A"	441	412	0.08
42	A"	426	398	0.01
43	A"	182	170	0.16
44	A"	162	151	0.07
45	A"	49	46	4.69

Unscaled Zero Point Vibrational Energy (zpe) 31487.6 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 29447.2 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 CID/6-31G

A	B	C
0.12269	0.04031	0.03051

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	1.696	2.188	0.000
C2	0.268	1.684	0.000
C3	0.000	0.211	0.000
O4	-0.672	2.491	0.000
C5	1.035	-0.734	0.000
C6	-1.333	-0.230	0.000
C7	0.743	-2.100	0.000
C8	-1.624	-1.593	0.000
C9	-0.585	-2.531	0.000
H10	1.675	3.275	0.000
H11	2.236	1.840	0.883
H12	2.236	1.840	-0.883
H13	2.070	-0.418	0.000
H14	-2.124	0.507	0.000
H15	1.548	-2.824	0.000
H16	-2.654	-1.925	0.000
H17	-0.811	-3.590	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5148	2.6047	2.3876	2.9960	3.8757	4.3930	5.0316	5.2420	1.0875	1.0921	1.0921	2.6325	4.1735	5.0137	5.9863	6.2987
C2	1.5148		1.4969	1.2389	2.5371	2.4950	3.8142	3.7836	4.3009	2.1245	2.1627	2.1627	2.7686	2.6654	4.6860	4.6429	5.3833
C3	2.6047	1.4969		2.3771	1.4019	1.4038	2.4282	2.4272	2.8045	3.4921	2.9035	2.9035	2.1631	2.1442	3.4070	3.4065	3.8869
O4	2.3876	1.2389	2.3771		3.6495	2.8005	4.8049	4.1936	5.0235	2.4747	3.1080	3.1080	3.9976	2.4588	5.7601	4.8402	6.0830
C5	2.9960	2.5371	1.4019	3.6495		2.4208	1.3970	2.7941	2.4200	4.0603	2.9743	2.9743	1.0818	3.3939	2.1514	3.8763	3.4008
C6	3.8757	2.4950	1.4038	2.8005	2.4208		2.7940	1.3934	2.4195	4.6190	4.2186	4.2186	3.4074	1.0812	3.8763	2.1486	3.4000
C7	4.3930	3.8142	2.4282	4.8049	1.3970	2.7940		2.4208	1.3969	5.4559	4.3049	4.3049	2.1425	3.8751	1.0822	3.4016	2.1531
C8	5.0316	3.7836	2.4272	4.1936	2.7941	1.3934	2.4208		1.3996	5.8807	5.2400	5.2400	3.8758	2.1583	3.4025	1.0822	2.1561
C9	5.2420	4.3009	2.8045	5.0235	2.4200	2.4195	1.3969	1.3996		6.2313	5.2769	5.2769	3.3936	3.4054	2.1538	2.1555	1.0824
H10	1.0875	2.1245	3.4921	2.4747	4.0603	4.6190	5.4559	5.8807	6.2313		1.7763	1.7763	3.7142	4.7007	6.1002	6.7660	7.3018
H11	1.0921	2.1627	2.9035	3.1080	2.9743	4.2186	4.3049	5.2400	5.2769	1.7763		1.7667	2.4300	4.6433	4.7957	6.2335	6.2886
H12	1.0921	2.1627	2.9035	3.1080	2.9743	4.2186	4.3049	5.2400	5.2769	1.7763	1.7667		2.4300	4.6433	4.7957	6.2335	6.2886
H13	2.6325	2.7686	2.1631	3.9976	1.0818	3.4074	2.1425	3.8758	3.3936	3.7142	2.4300	2.4300		4.2941	2.4615	4.9580	4.2852
H14	4.1735	2.6654	2.1442	2.4588	3.3939	1.0812	3.8751	2.1583	3.4054	4.7007	4.6433	4.6433	4.2941		4.9573	2.4884	4.3018
H15	5.0137	4.6860	3.4070	5.7601	2.1514	3.8763	1.0822	3.4025	2.1538	6.1002	4.7957	4.7957	2.4615	4.9573		4.2973	2.4811
H16	5.9863	4.6429	3.4065	4.8402	3.8763	2.1486	3.4016	1.0822	2.1555	6.7660	6.2335	6.2335	4.9580	2.4884	4.2973		2.4837
H17	6.2987	5.3833	3.8869	6.0830	3.4008	3.4000	2.1531	2.1561	1.0824	7.3018	6.2886	6.2886	4.2852	4.3018	2.4811	2.4837

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.731	C1	C2	O4	119.902
C2	C1	H10	108.327	C2	C1	H11	111.084
C2	C1	H12	111.084	C2	C3	C5	122.108
C2	C3	C6	118.626	C3	C2	O4	120.368
C3	C5	C7	120.344	C3	C5	H13	120.591
C3	C6	C8	120.389	C3	C6	H14	118.704
C5	C3	C6	119.266	C5	C7	C9	120.036
C5	C7	H15	119.867	C6	C8	C9	120.051
C6	C8	H16	119.909	C7	C5	H13	119.065
C7	C9	C8	119.914	C7	C9	H17	120.018
C8	C6	H14	120.907	C8	C9	H17	120.068
C9	C7	H15	120.097	C9	C8	H16	120.040
H10	C1	H11	109.171	H10	C1	H12	109.171
H11	C1	H12	107.972

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)