CCCBDB calculation results Page

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

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-383.929416
Energy at 298.15K
HF Energy	-382.592129
Nuclear repulsion energy	401.449330

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 CCSD/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.738	2.140	0.000
C2	0.291	1.687	0.000
C3	0.000	0.211	0.000
O4	-0.614	2.497	0.000
C5	1.016	-0.749	0.000
C6	-1.336	-0.204	0.000
C7	0.700	-2.106	0.000
C8	-1.650	-1.558	0.000
C9	-0.631	-2.512	0.000
H10	1.763	3.227	0.000
H11	2.258	1.762	0.883
H12	2.258	1.762	-0.883
H13	2.056	-0.449	0.000
H14	-2.115	0.547	0.000
H15	1.493	-2.843	0.000
H16	-2.686	-1.872	0.000
H17	-0.876	-3.567	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	2.5965	2.3793	2.9775	3.8661	4.3710	5.0147	5.2204	1.0879	1.0922	1.0922	2.6085	4.1691	4.9893	5.9722	6.2770
C2	1.5162		1.5048	1.2148	2.5415	2.4952	3.8152	3.7808	4.2991	2.1309	2.1574	2.1574	2.7710	2.6624	4.6873	4.6402	5.3821
C3	2.5965	1.5048		2.3676	1.3974	1.3993	2.4203	2.4184	2.7949	3.4943	2.8784	2.8784	2.1591	2.1414	3.3996	3.3989	3.8779
O4	2.3793	1.2148	2.3676		3.6324	2.7964	4.7873	4.1850	5.0091	2.4874	3.0934	3.0934	3.9763	2.4607	5.7414	4.8357	6.0698
C5	2.9775	2.5415	1.3974	3.6324		2.4144	1.3936	2.7855	2.4129	4.0459	2.9374	2.9374	1.0822	3.3883	2.1483	3.8684	3.3943
C6	3.8661	2.4952	1.3993	2.7964	2.4144		2.7862	1.3891	2.4128	4.6245	4.1911	4.1911	3.4009	1.0819	3.8691	2.1455	3.3939
C7	4.3710	3.8152	2.4203	4.7873	1.3936	2.7862		2.4127	1.3918	5.4385	4.2628	4.2628	2.1409	3.8680	1.0829	3.3938	2.1490
C8	5.0147	3.7808	2.4184	4.1850	2.7855	1.3891	2.4127		1.3954	5.8776	5.2029	5.2029	3.8676	2.1554	3.3955	1.0829	2.1529
C9	5.2204	4.2991	2.7949	5.0091	2.4129	2.4128	1.3918	1.3954		6.2189	5.2341	5.2341	3.3875	3.3995	2.1501	2.1516	1.0831
H10	1.0879	2.1309	3.4943	2.4874	4.0459	4.6245	5.4385	5.8776	6.2189		1.7808	1.7808	3.6883	4.7145	6.0769	6.7678	7.2891
H11	1.0922	2.1574	2.8784	3.0934	2.9374	4.1911	4.2628	5.2029	5.2341	1.7808		1.7666	2.3899	4.6236	4.7516	6.1992	6.2452
H12	1.0922	2.1574	2.8784	3.0934	2.9374	4.1911	4.2628	5.2029	5.2341	1.7808	1.7666		2.3899	4.6236	4.7516	6.1992	6.2452
H13	2.6085	2.7710	2.1591	3.9763	1.0822	3.4009	2.1409	3.8676	3.3875	3.6883	2.3899	2.3899		4.2879	2.4595	4.9505	4.2797
H14	4.1691	2.6624	2.1414	2.4607	3.3883	1.0819	3.8680	2.1554	3.3995	4.7145	4.6236	4.6236	4.2879		4.9509	2.4857	4.2963
H15	4.9893	4.6873	3.3996	5.7414	2.1483	3.8691	1.0829	3.3955	2.1501	6.0769	4.7516	4.7516	2.4595	4.9509		4.2902	2.4772
H16	5.9722	4.6402	3.3989	4.8357	3.8684	2.1455	3.3938	1.0829	2.1516	6.7678	6.1992	6.1992	4.9505	2.4857	4.2902		2.4792
H17	6.2770	5.3821	3.8779	6.0698	3.3943	3.3939	2.1490	2.1529	1.0831	7.2891	6.2452	6.2452	4.2797	4.2963	2.4772	2.4792

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.521	C1	C2	O4	120.805
C2	C1	H10	108.713	C2	C1	H11	110.549
C2	C1	H12	110.549	C2	C3	C5	122.219
C2	C3	C6	118.404	C3	C2	O4	120.674
C3	C5	C7	120.264	C3	C5	H13	120.562
C3	C6	C8	120.289	C3	C6	H14	118.766
C5	C3	C6	119.377	C5	C7	C9	120.053
C5	C7	H15	119.813	C6	C8	C9	120.108
C6	C8	H16	119.925	C7	C5	H13	119.173
C7	C9	C8	119.909	C7	C9	H17	120.012
C8	C6	H14	120.945	C8	C9	H17	120.080
C9	C7	H15	120.134	C9	C8	H16	119.968
H10	C1	H11	109.538	H10	C1	H12	109.538
H11	C1	H12	107.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)