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	hartrees
Energy at 0K	-269.821135
Energy at 298.15K	-269.830810
HF Energy	-268.883473
Nuclear repulsion energy	234.446940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3155	4.15
2	A	3139	3139	22.30
3	A	3074	3074	7.15
4	A	3072	3072	17.06
5	A	1867	1867	184.87
6	A	1509	1509	0.91
7	A	1453	1453	0.03
8	A	1360	1360	0.52
9	A	1322	1322	0.32
10	A	1233	1233	0.00
11	A	1193	1193	0.56
12	A	1051	1051	0.59
13	A	971	971	0.02
14	A	922	922	0.25
15	A	833	833	0.93
16	A	724	724	0.57
17	A	563	563	3.69
18	A	254	254	0.09
19	B	3156	3156	24.69
20	B	3143	3143	30.91
21	B	3075	3075	37.73
22	B	3073	3073	12.27
23	B	1493	1493	4.20
24	B	1455	1455	17.31
25	B	1355	1355	3.36
26	B	1317	1317	13.81
27	B	1264	1264	4.21
28	B	1191	1191	55.49
29	B	1168	1168	0.28
30	B	984	984	8.50
31	B	928	928	0.39
32	B	862	862	7.25
33	B	582	582	2.07
34	B	474	474	6.08
35	B	453	453	3.43
36	B	96	96	3.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.927
C3	0.000	1.246	0.026
C4	0.000	-1.246	0.026
C5	0.321	0.703	-1.377
C6	-0.321	-0.703	-1.377
H7	-1.021	1.673	0.058
H8	1.021	-1.673	0.058
H9	0.692	2.011	0.410
H10	-0.692	-2.011	0.410
H11	-0.051	1.347	-2.191
H12	0.051	-1.347	-2.191
H13	1.416	0.608	-1.501
H14	-1.416	-0.608	-1.501

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2112	2.4520	2.4520	3.5996	3.5996	2.8577	2.8577	2.7402	2.7402	4.5342	4.5342	3.9523	3.9523
C2	1.2112		1.5372	1.5372	2.4306	2.4306	2.1437	2.1437	2.1887	2.1887	3.3969	3.3969	2.8760	2.8760
C3	2.4520	1.5372		2.4911	1.5384	2.4230	1.1070	3.0921	1.1013	3.3514	2.2201	3.4115	2.1782	2.7883
C4	2.4520	1.5372	2.4911		2.4230	1.5384	3.0921	1.1070	3.3514	1.1013	3.4115	2.2201	2.7883	2.1782
C5	3.5996	2.4306	1.5384	2.4230		1.5462	2.1912	2.8634	2.2458	3.4044	1.1020	2.2220	1.1065	2.1801
C6	3.5996	2.4306	2.4230	1.5384	1.5462		2.8634	2.1912	3.4044	2.2458	2.2220	1.1020	2.1801	1.1065
H7	2.8577	2.1437	1.1070	3.0921	2.1912	2.8634		3.9197	1.7811	3.7153	2.4712	3.9151	3.0830	2.7917
H8	2.8577	2.1437	3.0921	1.1070	2.8634	2.1912	3.9197		3.7153	1.7811	3.9151	2.4712	2.7917	3.0830
H9	2.7402	2.1887	1.1013	3.3514	2.2458	3.4044	1.7811	3.7153		4.2536	2.7860	4.2955	2.4790	3.8678
H10	2.7402	2.1887	3.3514	1.1013	3.4044	2.2458	3.7153	1.7811	4.2536		4.2955	2.7860	3.8678	2.4790
H11	4.5342	3.3969	2.2201	3.4115	1.1020	2.2220	2.4712	3.9151	2.7860	4.2955		2.6952	1.7818	2.4820
H12	4.5342	3.3969	3.4115	2.2201	2.2220	1.1020	3.9151	2.4712	4.2955	2.7860	2.6952		2.4820	1.7818
H13	3.9523	2.8760	2.1782	2.7883	1.1065	2.1801	3.0830	2.7917	2.4790	3.8678	1.7818	2.4820		3.0826
H14	3.9523	2.8760	2.7883	2.1782	2.1801	1.1065	2.7917	3.0830	3.8678	2.4790	2.4820	1.7818	3.0826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.877	O1	C2	C4	125.877
C2	C3	C5	104.424	C2	C3	H7	107.209
C2	C3	H9	111.018	C2	C4	C6	104.424
C2	C4	H8	107.209	C2	C4	H10	111.018
C3	C2	C4	108.246	C3	C5	C6	103.538
C3	C5	H11	113.425	C3	C5	H13	109.808
C4	C6	C5	103.538	C4	C6	H12	113.425
C4	C6	H14	109.808	C5	C3	H7	110.795
C5	C3	H9	115.599	C5	C6	H12	113.012
C5	C6	H14	109.423	C6	C4	H8	110.795
C6	C4	H10	115.599	C6	C5	H11	113.012
C6	C5	H13	109.423	H7	C3	H9	107.520
H8	C4	H10	107.520	H11	C5	H13	107.571
H12	C6	H14	107.571

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)