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	hartrees
Energy at 0K	-269.717768
Energy at 298.15K	-269.727487
HF Energy	-268.864958
Nuclear repulsion energy	235.306957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	2984	4.96
2	A	3168	2973	16.67
3	A	3109	2918	19.61
4	A	3104	2913	3.86
5	A	1914	1796	186.09
6	A	1574	1477	1.42
7	A	1520	1427	0.09
8	A	1394	1309	0.13
9	A	1356	1273	1.30
10	A	1265	1187	0.12
11	A	1221	1146	0.38
12	A	1074	1008	0.64
13	A	999	937	0.16
14	A	933	876	0.40
15	A	849	797	0.34
16	A	745	699	0.77
17	A	584	548	4.49
18	A	242	227	0.05
19	B	3181	2986	25.02
20	B	3172	2977	22.77
21	B	3113	2922	31.63
22	B	3103	2913	6.43
23	B	1559	1463	5.57
24	B	1521	1428	19.34
25	B	1389	1304	2.11
26	B	1348	1265	11.35
27	B	1294	1215	2.21
28	B	1220	1145	64.20
29	B	1205	1131	1.46
30	B	1003	941	10.58
31	B	957	898	0.77
32	B	878	824	7.53
33	B	601	564	2.35
34	B	482	452	6.35
35	B	462	433	4.75
36	B	98	92	5.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.130
C2	0.000	0.000	0.920
C3	0.000	1.242	0.030
C4	0.000	-1.242	0.030
C5	0.307	0.708	-1.375
C6	-0.307	-0.708	-1.375
H7	-1.004	1.685	0.075
H8	1.004	-1.685	0.075
H9	0.702	1.989	0.410
H10	-0.702	-1.989	0.410
H11	-0.090	1.341	-2.173
H12	0.090	-1.341	-2.173
H13	1.392	0.638	-1.520
H14	-1.392	-0.638	-1.520

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2103	2.4400	2.4400	3.5892	3.5892	2.8408	2.8408	2.7220	2.7220	4.5083	4.5083	3.9581	3.9581
C2	1.2103		1.5281	1.5281	2.4211	2.4211	2.1354	2.1354	2.1703	2.1703	3.3724	3.3724	2.8804	2.8804
C3	2.4400	1.5281		2.4848	1.5346	2.4230	1.0981	3.0947	1.0931	3.3288	2.2074	3.3964	2.1689	2.8065
C4	2.4400	1.5281	2.4848		2.4230	1.5346	3.0947	1.0981	3.3288	1.0931	3.3964	2.2074	2.8065	2.1689
C5	3.5892	2.4211	1.5346	2.4230		1.5424	2.1854	2.8828	2.2329	3.3878	1.0934	2.2089	1.0966	2.1719
C6	3.5892	2.4211	2.4230	1.5346	1.5424		2.8828	2.1854	3.3878	2.2329	2.2089	1.0934	2.1719	1.0966
H7	2.8408	2.1354	1.0981	3.0947	2.1854	2.8828		3.9222	1.7652	3.7015	2.4510	3.9248	3.0623	2.8441
H8	2.8408	2.1354	3.0947	1.0981	2.8828	2.1854	3.9222		3.7015	1.7652	3.9248	2.4510	2.8441	3.0623
H9	2.7220	2.1703	1.0931	3.3288	2.2329	3.3878	1.7652	3.7015		4.2191	2.7786	4.2587	2.4546	3.8745
H10	2.7220	2.1703	3.3288	1.0931	3.3878	2.2329	3.7015	1.7652	4.2191		4.2587	2.7786	3.8745	2.4546
H11	4.5083	3.3724	2.2074	3.3964	1.0934	2.2089	2.4510	3.9248	2.7786	4.2587		2.6875	1.7653	2.4571
H12	4.5083	3.3724	3.3964	2.2074	2.2089	1.0934	3.9248	2.4510	4.2587	2.7786	2.6875		2.4571	1.7653
H13	3.9581	2.8804	2.1689	2.8065	1.0966	2.1719	3.0623	2.8441	2.4546	3.8745	1.7653	2.4571		3.0622
H14	3.9581	2.8804	2.8065	2.1689	2.1719	1.0966	2.8441	3.0623	3.8745	2.4546	2.4571	1.7653	3.0622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.609	O1	C2	C4	125.609
C2	C3	C5	104.467	C2	C3	H7	107.675
C2	C3	H9	110.688	C2	C4	C6	104.467
C2	C4	H8	107.675	C2	C4	H10	110.688
C3	C2	C4	108.782	C3	C5	C6	103.898
C3	C5	H11	113.198	C3	C5	H13	109.913
C4	C6	C5	103.898	C4	C6	H12	113.198
C4	C6	H14	109.913	C5	C3	H7	111.131
C5	C3	H9	115.337	C5	C6	H12	112.757
C5	C6	H14	109.617	C6	C4	H8	111.131
C6	C4	H10	115.337	C6	C5	H11	112.757
C6	C5	H13	109.617	H7	C3	H9	107.330
H8	C4	H10	107.330	H11	C5	H13	107.427
H12	C6	H14	107.427

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)