CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-383.984692
Energy at 298.15K
HF Energy	-382.511570
Nuclear repulsion energy	401.550847

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 QCISD/6-31G(2df,p)

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.678	2.187	0.000
C2	0.243	1.693	0.000
C3	0.000	0.211	0.000
O4	-0.687	2.473	0.000
C5	1.039	-0.723	0.000
C6	-1.326	-0.237	0.000
C7	0.757	-2.088	0.000
C8	-1.608	-1.597	0.000
C9	-0.566	-2.526	0.000
H10	1.670	3.276	0.000
H11	2.211	1.824	0.882
H12	2.211	1.824	-0.882
H13	2.072	-0.396	0.000
H14	-2.117	0.503	0.000
H15	1.568	-2.807	0.000
H16	-2.637	-1.937	0.000
H17	-0.785	-3.587	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5172	2.5927	2.3813	2.9798	3.8597	4.3737	5.0118	5.2195	1.0890	1.0932	1.0932	2.6132	4.1518	4.9956	5.9688	6.2777
C2	1.5172		1.5020	1.2139	2.5437	2.4870	3.8157	3.7750	4.2952	2.1315	2.1603	2.1603	2.7759	2.6434	4.6906	4.6337	5.3791
C3	2.5927	1.5020		2.3643	1.3971	1.3994	2.4202	2.4195	2.7940	3.4911	2.8757	2.8757	2.1586	2.1371	3.4005	3.4009	3.8781
O4	2.3813	1.2139	2.3643		3.6324	2.7841	4.7842	4.1732	5.0001	2.4897	3.0975	3.0975	3.9798	2.4349	5.7411	4.8219	6.0611
C5	2.9798	2.5437	1.3971	3.6324		2.4146	1.3939	2.7878	2.4131	4.0490	2.9395	2.9395	1.0831	3.3859	2.1497	3.8715	3.3954
C6	3.8597	2.4870	1.3994	2.7841	2.4146		2.7867	1.3894	2.4119	4.6170	4.1874	4.1874	3.4013	1.0828	3.8704	2.1470	3.3940
C7	4.3737	3.8157	2.4202	4.7842	1.3939	2.7867		2.4153	1.3926	5.4418	4.2662	4.2662	2.1431	3.8693	1.0837	3.3974	2.1500
C8	5.0118	3.7750	2.4195	4.1732	2.7878	1.3894	2.4153		1.3961	5.8734	5.2027	5.2027	3.8709	2.1606	3.3986	1.0838	2.1538
C9	5.2195	4.2952	2.7940	5.0001	2.4131	2.4119	1.3926	1.3961		6.2177	5.2351	5.2351	3.3897	3.4026	2.1518	2.1539	1.0841
H10	1.0890	2.1315	3.4911	2.4897	4.0490	4.6170	5.4418	5.8734	6.2177		1.7833	1.7833	3.6942	4.6941	6.0842	6.7623	7.2893
H11	1.0932	2.1603	2.8757	3.0975	2.9395	4.1874	4.2662	5.2027	5.2351	1.7833		1.7649	2.3931	4.6103	4.7581	6.1989	6.2478
H12	1.0932	2.1603	2.8757	3.0975	2.9395	4.1874	4.2662	5.2027	5.2351	1.7833	1.7649		2.3931	4.6103	4.7581	6.1989	6.2478
H13	2.6132	2.7759	2.1586	3.9798	1.0831	3.4013	2.1431	3.8709	3.3897	3.6942	2.3931	2.3931		4.2840	2.4631	4.9546	4.2828
H14	4.1518	2.6434	2.1371	2.4349	3.3859	1.0828	3.8693	2.1606	3.4026	4.6941	4.6103	4.6103	4.2840		4.9530	2.4942	4.3015
H15	4.9956	4.6906	3.4005	5.7411	2.1497	3.8704	1.0837	3.3986	2.1518	6.0842	4.7581	4.7581	2.4631	4.9530		4.2943	2.4784
H16	5.9688	4.6337	3.4009	4.8219	3.8715	2.1470	3.3974	1.0838	2.1539	6.7623	6.1989	6.1989	4.9546	2.4942	4.2943		2.4814
H17	6.2777	5.3791	3.8781	6.0611	3.3954	3.3940	2.1500	2.1538	1.0841	7.2893	6.2478	6.2478	4.2828	4.3015	2.4784	2.4814

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.348	C1	C2	O4	120.970
C2	C1	H10	108.627	C2	C1	H11	110.658
C2	C1	H12	110.658	C2	C3	C5	122.626
C2	C3	C6	117.960	C3	C2	O4	120.682
C3	C5	C7	120.256	C3	C5	H13	120.466
C3	C6	C8	120.358	C3	C6	H14	118.296
C5	C3	C6	119.414	C5	C7	C9	119.992
C5	C7	H15	119.853	C6	C8	C9	119.967
C6	C8	H16	119.978	C7	C5	H13	119.278
C7	C9	C8	120.012	C7	C9	H17	119.962
C8	C6	H14	121.346	C8	C9	H17	120.025
C9	C7	H15	120.155	C9	C8	H16	120.055
H10	C1	H11	109.615	H10	C1	H12	109.615
H11	C1	H12	107.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)