CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-384.027963
Energy at 298.15K	-384.035966
HF Energy	-382.560014
Nuclear repulsion energy	400.805720

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 MP2=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3076	6.52
2	A'	3239	3072	8.96
3	A'	3230	3064	12.53
4	A'	3221	3055	6.19
5	A'	3211	3046	6.27
6	A'	3210	3045	3.24
7	A'	3087	2928	2.13
8	A'	1758	1668	97.67
9	A'	1651	1567	8.82
10	A'	1633	1549	6.50
11	A'	1524	1446	1.89
12	A'	1492	1415	9.52
13	A'	1480	1403	17.19
14	A'	1462	1387	3.25
15	A'	1399	1327	63.32
16	A'	1335	1267	6.14
17	A'	1303	1236	145.79
18	A'	1202	1141	6.04
19	A'	1182	1122	0.30
20	A'	1110	1053	6.06
21	A'	1103	1047	0.77
22	A'	1048	994	4.42
23	A'	1008	956	0.68
24	A'	971	921	21.90
25	A'	743	705	2.31
26	A'	622	590	0.67
27	A'	596	565	24.43
28	A'	463	439	0.32
29	A'	367	348	0.60
30	A'	221	209	4.31
31	A"	3173	3010	6.44
32	A"	1497	1420	10.84
33	A"	1042	989	0.60
34	A"	926	878	0.32
35	A"	907	860	0.23
36	A"	885	840	0.83
37	A"	841	798	0.24
38	A"	731	693	73.71
39	A"	592	562	14.00
40	A"	422	400	0.28
41	A"	401	380	0.35
42	A"	383	364	0.00
43	A"	176	167	0.17
44	A"	149	142	0.02
45	A"	44	42	2.77

Unscaled Zero Point Vibrational Energy (zpe) 30140.2 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 28591.0 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 MP2=FULL/6-311G**

A	B	C
0.12262	0.04055	0.03065

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.681	2.181	0.000
C2	0.247	1.695	0.000
C3	0.000	0.214	0.000
O4	-0.686	2.481	0.000
C5	1.043	-0.724	0.000
C6	-1.330	-0.233	0.000
C7	0.757	-2.091	0.000
C8	-1.612	-1.598	0.000
C9	-0.569	-2.531	0.000
H10	1.679	3.271	0.000
H11	2.210	1.813	0.884
H12	2.210	1.813	-0.884
H13	2.078	-0.397	0.000
H14	-2.122	0.508	0.000
H15	1.569	-2.812	0.000
H16	-2.644	-1.937	0.000
H17	-0.789	-3.594	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5145	2.5877	2.3865	2.9744	3.8595	4.3713	5.0125	5.2222	1.0897	1.0937	1.0937	2.6083	4.1552	4.9948	5.9720	6.2820
C2	1.5145		1.5013	1.2202	2.5464	2.4907	3.8204	3.7811	4.3042	2.1296	2.1558	2.1558	2.7798	2.6498	4.6971	4.6419	5.3901
C3	2.5877	1.5013		2.3686	1.4027	1.4029	2.4264	2.4251	2.8037	3.4877	2.8671	2.8671	2.1656	2.1424	3.4089	3.4083	3.8897
O4	2.3865	1.2202	2.3686		3.6417	2.7895	4.7947	4.1825	5.0136	2.4939	3.1006	3.1006	3.9902	2.4402	5.7538	4.8323	6.0766
C5	2.9744	2.5464	1.4027	3.6417		2.4228	1.3970	2.7950	2.4218	4.0452	2.9289	2.9289	1.0851	3.3963	2.1537	3.8810	3.4056
C6	3.8595	2.4907	1.4029	2.7895	2.4228		2.7938	1.3934	2.4205	4.6187	4.1827	4.1827	3.4112	1.0851	3.8798	2.1516	3.4045
C7	4.3713	3.8204	2.4264	4.7947	1.3970	2.7938		2.4196	1.3971	5.4410	4.2586	4.2586	2.1484	3.8787	1.0860	3.4038	2.1564
C8	5.0125	3.7811	2.4251	4.1825	2.7950	1.3934	2.4196		1.3995	5.8767	5.1979	5.1979	3.8800	2.1666	3.4047	1.0860	2.1597
C9	5.2222	4.3042	2.8037	5.0136	2.4218	2.4205	1.3971	1.3995		6.2225	5.2321	5.2321	3.4001	3.4129	2.1564	2.1577	1.0860
H10	1.0897	2.1296	3.4877	2.4939	4.0452	4.6187	5.4410	5.8767	6.2225		1.7856	1.7856	3.6894	4.6994	6.0843	6.7683	7.2958
H11	1.0937	2.1558	2.8671	3.1006	2.9289	4.1827	4.2586	5.1979	5.2321	1.7856		1.7681	2.3838	4.6096	4.7525	6.1966	6.2464
H12	1.0937	2.1558	2.8671	3.1006	2.9289	4.1827	4.2586	5.1979	5.2321	1.7856	1.7681		2.3838	4.6096	4.7525	6.1966	6.2464
H13	2.6083	2.7798	2.1656	3.9902	1.0851	3.4112	2.1484	3.8800	3.4001	3.6894	2.3838	2.3838		4.2961	2.4685	4.9660	4.2947
H14	4.1552	2.6498	2.1424	2.4402	3.3963	1.0851	3.8787	2.1666	3.4129	4.6994	4.6096	4.6096	4.2961		4.9646	2.5001	4.3137
H15	4.9948	4.6971	3.4089	5.7538	2.1537	3.8798	1.0860	3.4047	2.1564	6.0843	4.7525	4.7525	2.4685	4.9646		4.3023	2.4844
H16	5.9720	4.6419	3.4083	4.8323	3.8810	2.1516	3.4038	1.0860	2.1577	6.7683	6.1966	6.1966	4.9660	2.5001	4.3023		2.4871
H17	6.2820	5.3901	3.8897	6.0766	3.4056	3.4045	2.1564	2.1597	1.0860	7.2958	6.2464	6.2464	4.2947	4.3137	2.4844	2.4871

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.192	C1	C2	O4	121.164
C2	C1	H10	108.619	C2	C1	H11	110.449
C2	C1	H12	110.449	C2	C3	C5	122.504
C2	C3	C6	118.062	C3	C2	O4	120.644
C3	C5	C7	120.151	C3	C5	H13	120.492
C3	C6	C8	120.284	C3	C6	H14	118.317
C5	C3	C6	119.434	C5	C7	C9	120.171
C5	C7	H15	119.788	C6	C8	C9	120.147
C6	C8	H16	119.901	C7	C5	H13	119.357
C7	C9	C8	119.813	C7	C9	H17	120.041
C8	C6	H14	121.399	C8	C9	H17	120.147
C9	C7	H15	120.041	C9	C8	H16	119.953
H10	C1	H11	109.726	H10	C1	H12	109.726
H11	C1	H12	107.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2=FULL/6-311G**

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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)