CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-383.971075
Energy at 298.15K
HF Energy	-382.512209
Nuclear repulsion energy	401.993873

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.695	2.172	0.000
C2	0.257	1.690	0.000
C3	0.000	0.210	0.000
O4	-0.662	2.475	0.000
C5	1.031	-0.730	0.000
C6	-1.328	-0.226	0.000
C7	0.738	-2.092	0.000
C8	-1.620	-1.583	0.000
C9	-0.586	-2.519	0.000
H10	1.696	3.260	0.000
H11	2.225	1.805	0.882
H12	2.225	1.805	-0.882
H13	2.066	-0.412	0.000
H14	-2.114	0.518	0.000
H15	1.543	-2.816	0.000
H16	-2.651	-1.914	0.000
H17	-0.814	-3.579	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5162	2.5923	2.3757	2.9772	3.8584	4.3698	5.0085	5.2163	1.0883	1.0925	1.0925	2.6101	4.1525	4.9904	5.9651	6.2737
C2	1.5162		1.5020	1.2085	2.5412	2.4868	3.8123	3.7730	4.2930	2.1297	2.1592	2.1592	2.7727	2.6452	4.6862	4.6313	5.3764
C3	2.5923	1.5020		2.3596	1.3956	1.3979	2.4173	2.4165	2.7918	3.4898	2.8757	2.8757	2.1571	2.1364	3.3971	3.3974	3.8752
O4	2.3757	1.2085	2.3596		3.6250	2.7821	4.7765	4.1697	4.9950	2.4849	3.0916	3.0916	3.9713	2.4374	5.7322	4.8192	6.0557
C5	2.9772	2.5412	1.3956	3.6250		2.4124	1.3926	2.7845	2.4115	4.0457	2.9377	2.9377	1.0825	3.3838	2.1477	3.8678	3.3933
C6	3.8584	2.4868	1.3979	2.7821	2.4124		2.7836	1.3880	2.4104	4.6150	4.1862	4.1862	3.3987	1.0822	3.8668	2.1449	3.3920
C7	4.3698	3.8123	2.4173	4.7765	1.3926	2.7836		2.4116	1.3910	5.4371	4.2630	4.2630	2.1415	3.8656	1.0832	3.3934	2.1486
C8	5.0085	3.7730	2.4165	4.1697	2.7845	1.3880	2.4116		1.3947	5.8695	5.1995	5.1995	3.8669	2.1582	3.3946	1.0833	2.1524
C9	5.2163	4.2930	2.7918	4.9950	2.4115	2.4104	1.3910	1.3947		6.2138	5.2323	5.2323	3.3872	3.3999	2.1496	2.1519	1.0835
H10	1.0883	2.1297	3.4898	2.4849	4.0457	4.6150	5.4371	5.8695	6.2138		1.7820	1.7820	3.6905	4.6945	6.0784	6.7581	7.2847
H11	1.0925	2.1592	2.8757	3.0916	2.9377	4.1862	4.2630	5.1995	5.2323	1.7820		1.7638	2.3909	4.6109	4.7536	6.1954	6.2442
H12	1.0925	2.1592	2.8757	3.0916	2.9377	4.1862	4.2630	5.1995	5.2323	1.7820	1.7638		2.3909	4.6109	4.7536	6.1954	6.2442
H13	2.6101	2.7727	2.1571	3.9713	1.0825	3.3987	2.1415	3.8669	3.3872	3.6905	2.3909	2.3909		4.2818	2.4606	4.9502	4.2799
H14	4.1525	2.6452	2.1364	2.4374	3.3838	1.0822	3.8656	2.1582	3.3999	4.6945	4.6109	4.6109	4.2818		4.9487	2.4906	4.2980
H15	4.9904	4.6862	3.3971	5.7322	2.1477	3.8668	1.0832	3.3946	2.1496	6.0784	4.7536	4.7536	2.4606	4.9487		4.2900	2.4766
H16	5.9651	4.6313	3.3974	4.8192	3.8678	2.1449	3.3934	1.0833	2.1519	6.7581	6.1954	6.1954	4.9502	2.4906	4.2900		2.4795
H17	6.2737	5.3764	3.8752	6.0557	3.3933	3.3920	2.1486	2.1524	1.0835	7.2847	6.2442	6.2442	4.2799	4.2980	2.4766	2.4795

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.386	C1	C2	O4	120.958
C2	C1	H10	108.597	C2	C1	H11	110.685
C2	C1	H12	110.685	C2	C3	C5	122.520
C2	C3	C6	118.040	C3	C2	O4	120.656
C3	C5	C7	120.215	C3	C5	H13	120.502
C3	C6	C8	120.314	C3	C6	H14	118.400
C5	C3	C6	119.440	C5	C7	C9	120.061
C5	C7	H15	119.813	C6	C8	C9	120.040
C6	C8	H16	119.934	C7	C5	H13	119.283
C7	C9	C8	119.930	C7	C9	H17	120.009
C8	C6	H14	121.286	C8	C9	H17	120.062
C9	C7	H15	120.126	C9	C8	H16	120.026
H10	C1	H11	109.600	H10	C1	H12	109.600
H11	C1	H12	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CCD/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)