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	hartrees
Energy at 0K	-269.789109
Energy at 298.15K
HF Energy	-268.863379
Nuclear repulsion energy	234.646870

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.141
C2	0.000	0.000	0.921
C3	0.000	1.244	0.026
C4	0.000	-1.244	0.026
C5	0.312	0.706	-1.377
C6	-0.312	-0.706	-1.377
H7	-1.009	1.685	0.067
H8	1.009	-1.685	0.067
H9	0.701	1.997	0.408
H10	-0.701	-1.997	0.408
H11	-0.078	1.343	-2.181
H12	0.078	-1.343	-2.181
H13	1.401	0.629	-1.516
H14	-1.401	-0.629	-1.516

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2205	2.4536	2.4536	3.6023	3.6023	2.8568	2.8568	2.7351	2.7351	4.5273	4.5273	3.9665	3.9665
C2	1.2205		1.5322	1.5322	2.4244	2.4244	2.1417	2.1417	2.1772	2.1772	3.3815	3.3815	2.8802	2.8802
C3	2.4536	1.5322		2.4882	1.5353	2.4231	1.1020	3.0983	1.0969	3.3376	2.2115	3.4022	2.1726	2.8015
C4	2.4536	1.5322	2.4882		2.4231	1.5353	3.0983	1.1020	3.3376	1.0969	3.4022	2.2115	2.8015	2.1726
C5	3.6023	2.4244	1.5353	2.4231		1.5438	2.1881	2.8791	2.2373	3.3940	1.0973	2.2138	1.1006	2.1755
C6	3.6023	2.4244	2.4231	1.5353	1.5438		2.8791	2.1881	3.3940	2.2373	2.2138	1.0973	2.1755	1.1006
H7	2.8568	2.1417	1.1020	3.0983	2.1881	2.8791		3.9281	1.7714	3.7103	2.4572	3.9249	3.0705	2.8303
H8	2.8568	2.1417	3.0983	1.1020	2.8791	2.1881	3.9281		3.7103	1.7714	3.9249	2.4572	2.8303	3.0705
H9	2.7351	2.1772	1.0969	3.3376	2.2373	3.3940	1.7714	3.7103		4.2321	2.7822	4.2719	2.4627	3.8744
H10	2.7351	2.1772	3.3376	1.0969	3.3940	2.2373	3.7103	1.7714	4.2321		4.2719	2.7822	3.8744	2.4627
H11	4.5273	3.3815	2.2115	3.4022	1.0973	2.2138	2.4572	3.9249	2.7822	4.2719		2.6908	1.7719	2.4658
H12	4.5273	3.3815	3.4022	2.2115	2.2138	1.0973	3.9249	2.4572	4.2719	2.7822	2.6908		2.4658	1.7719
H13	3.9665	2.8802	2.1726	2.8015	1.1006	2.1755	3.0705	2.8303	2.4627	3.8744	1.7719	2.4658		3.0706
H14	3.9665	2.8802	2.8015	2.1726	2.1755	1.1006	2.8303	3.0705	3.8744	2.4627	2.4658	1.7719	3.0706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.711	O1	C2	C4	125.711
C2	C3	C5	104.433	C2	C3	H7	107.670
C2	C3	H9	110.725	C2	C4	C6	104.433
C2	C4	H8	107.670	C2	C4	H10	110.725
C3	C2	C4	108.578	C3	C5	C6	103.803
C3	C5	H11	113.242	C3	C5	H13	109.921
C4	C6	C5	103.803	C4	C6	H12	113.242
C4	C6	H14	109.921	C5	C3	H7	111.059
C5	C3	H9	115.408	C5	C6	H12	112.814
C5	C6	H14	109.572	C6	C4	H8	111.059
C6	C4	H10	115.408	C6	C5	H11	112.814
C6	C5	H13	109.572	H7	C3	H9	107.329
H8	C4	H10	107.329	H11	C5	H13	107.453
H12	C6	H14	107.453

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD(T)=FULL/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: QCISD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)