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	hartrees
Energy at 0K	-270.272609
Energy at 298.15K	-270.282254
HF Energy	-269.993299
Nuclear repulsion energy	235.061524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	2992	6.94
2	A	3144	2982	19.77
3	A	3085	2926	21.74
4	A	3077	2918	4.95
5	A	1828	1734	183.55
6	A	1558	1478	0.83
7	A	1501	1424	0.01
8	A	1379	1308	0.56
9	A	1340	1271	0.87
10	A	1251	1187	0.02
11	A	1201	1139	0.32
12	A	1057	1002	0.71
13	A	988	937	0.16
14	A	917	869	0.26
15	A	829	787	0.67
16	A	726	688	1.33
17	A	572	542	4.45
18	A	239	227	0.07
19	B	3157	2994	30.00
20	B	3148	2986	26.58
21	B	3090	2930	36.88
22	B	3076	2917	7.38
23	B	1544	1465	4.32
24	B	1502	1424	16.83
25	B	1376	1305	3.50
26	B	1330	1261	6.18
27	B	1281	1215	1.50
28	B	1191	1130	7.05
29	B	1181	1120	68.28
30	B	990	939	10.02
31	B	945	896	0.80
32	B	864	819	9.65
33	B	591	561	2.51
34	B	473	448	4.07
35	B	453	430	4.67
36	B	101	95	4.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.137
C2	0.000	0.000	0.923
C3	0.000	1.242	0.028
C4	0.000	-1.242	0.028
C5	0.306	0.708	-1.377
C6	-0.306	-0.708	-1.377
H7	-1.005	1.680	0.073
H8	1.005	-1.680	0.073
H9	0.696	1.994	0.406
H10	-0.696	-1.994	0.406
H11	-0.092	1.340	-2.175
H12	0.092	-1.340	-2.175
H13	1.390	0.642	-1.523
H14	-1.390	-0.642	-1.523

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2149	2.4483	2.4483	3.5984	3.5984	2.8448	2.8448	2.7308	2.7308	4.5166	4.5166	3.9677	3.9677
C2	1.2149		1.5308	1.5308	2.4258	2.4258	2.1339	2.1339	2.1741	2.1741	3.3760	3.3760	2.8851	2.8851
C3	2.4483	1.5308		2.4839	1.5335	2.4229	1.0976	3.0901	1.0923	3.3314	2.2065	3.3949	2.1670	2.8077
C4	2.4483	1.5308	2.4839		2.4229	1.5335	3.0901	1.0976	3.3314	1.0923	3.3949	2.2065	2.8077	2.1670
C5	3.5984	2.4258	1.5335	2.4229		1.5429	2.1833	2.8805	2.2329	3.3891	1.0924	2.2084	1.0957	2.1719
C6	3.5984	2.4258	2.4229	1.5335	1.5429		2.8805	2.1833	3.3891	2.2329	2.2084	1.0924	2.1719	1.0957
H7	2.8448	2.1339	1.0976	3.0901	2.1833	2.8805		3.9153	1.7619	3.7016	2.4502	3.9215	3.0599	2.8434
H8	2.8448	2.1339	3.0901	1.0976	2.8805	2.1833	3.9153		3.7016	1.7619	3.9215	2.4502	2.8434	3.0599
H9	2.7308	2.1741	1.0923	3.3314	2.2329	3.3891	1.7619	3.7016		4.2237	2.7768	4.2592	2.4560	3.8752
H10	2.7308	2.1741	3.3314	1.0923	3.3891	2.2329	3.7016	1.7619	4.2237		4.2592	2.7768	3.8752	2.4560
H11	4.5166	3.3760	2.2065	3.3949	1.0924	2.2084	2.4502	3.9215	2.7768	4.2592		2.6864	1.7631	2.4564
H12	4.5166	3.3760	3.3949	2.2065	2.2084	1.0924	3.9215	2.4502	4.2592	2.7768	2.6864		2.4564	1.7631
H13	3.9677	2.8851	2.1670	2.8077	1.0957	2.1719	3.0599	2.8434	2.4560	3.8752	1.7631	2.4564		3.0610
H14	3.9677	2.8851	2.8077	2.1670	2.1719	1.0957	2.8434	3.0599	3.8752	2.4560	2.4564	1.7631	3.0610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.777	O1	C2	C4	125.777
C2	C3	C5	104.673	C2	C3	H7	107.407
C2	C3	H9	110.847	C2	C4	C6	104.673
C2	C4	H8	107.407	C2	C4	H10	110.847
C3	C2	C4	108.445	C3	C5	C6	103.919
C3	C5	H11	113.265	C3	C5	H13	109.896
C4	C6	C5	103.919	C4	C6	H12	113.265
C4	C6	H14	109.896	C5	C3	H7	111.074
C5	C3	H9	115.473	C5	C6	H12	112.743
C5	C6	H14	109.629	C6	C4	H8	111.074
C6	C4	H10	115.473	C6	C5	H11	112.743
C6	C5	H13	109.629	H7	C3	H9	107.135
H8	C4	H10	107.135	H11	C5	H13	107.361
H12	C6	H14	107.361

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)