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	hartrees
Energy at 0K	-269.897966
Energy at 298.15K	-269.907626
HF Energy	-268.893539
Nuclear repulsion energy	235.900194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3014	4.56
2	A	3180	3004	9.16
3	A	3114	2942	16.97
4	A	3106	2933	3.41
5	A	1819	1718	148.59
6	A	1530	1445	0.88
7	A	1472	1390	0.01
8	A	1356	1281	0.36
9	A	1320	1246	2.17
10	A	1237	1168	0.04
11	A	1185	1119	0.04
12	A	1057	998	0.70
13	A	971	917	0.26
14	A	929	877	0.38
15	A	832	786	0.66
16	A	722	682	1.44
17	A	557	526	3.94
18	A	258	244	0.08
19	B	3193	3016	16.10
20	B	3185	3008	12.82
21	B	3118	2945	22.77
22	B	3106	2934	3.44
23	B	1517	1433	4.75
24	B	1473	1391	16.78
25	B	1352	1277	2.86
26	B	1315	1242	6.50
27	B	1264	1194	4.50
28	B	1180	1114	57.76
29	B	1169	1105	5.22
30	B	991	936	9.62
31	B	930	879	0.61
32	B	862	814	10.08
33	B	581	549	2.36
34	B	473	447	4.51
35	B	451	426	3.40
36	B	94	89	4.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.130
C2	0.000	0.000	0.920
C3	0.000	1.238	0.023
C4	0.000	-1.238	0.023
C5	0.329	0.695	-1.369
C6	-0.329	-0.695	-1.369
H7	-1.014	1.652	0.047
H8	1.014	-1.652	0.047
H9	0.676	2.000	0.409
H10	-0.676	-2.000	0.409
H11	-0.027	1.334	-2.178
H12	0.027	-1.334	-2.178
H13	1.411	0.587	-1.481
H14	-1.411	-0.587	-1.481

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2103	2.4442	2.4442	3.5827	3.5827	2.8458	2.8458	2.7239	2.7239	4.5100	4.5100	3.9215	3.9215
C2	1.2103		1.5287	1.5287	2.4146	2.4146	2.1261	2.1261	2.1723	2.1723	3.3730	3.3730	2.8463	2.8463
C3	2.4442	1.5287		2.4753	1.5292	2.4043	1.0957	3.0629	1.0901	3.3302	2.2027	3.3849	2.1623	2.7538
C4	2.4442	1.5287	2.4753		2.4043	1.5292	3.0629	1.0957	3.3302	1.0901	3.3849	2.2027	2.7538	2.1623
C5	3.5827	2.4146	1.5292	2.4043		1.5381	2.1732	2.8261	2.2329	3.3819	1.0902	2.2056	1.0938	2.1644
C6	3.5827	2.4146	2.4043	1.5292	1.5381		2.8261	2.1732	3.3819	2.2329	2.2056	1.0902	2.1644	1.0938
H7	2.8458	2.1261	1.0957	3.0629	2.1732	2.8261		3.8774	1.7630	3.6861	2.4547	3.8669	3.0578	2.7405
H8	2.8458	2.1261	3.0629	1.0957	2.8261	2.1732	3.8774		3.6861	1.7630	3.8669	2.4547	2.7405	3.0578
H9	2.7239	2.1723	1.0901	3.3302	2.2329	3.3819	1.7630	3.6861		4.2228	2.7623	4.2701	2.4718	3.8245
H10	2.7239	2.1723	3.3302	1.0901	3.3819	2.2329	3.6861	1.7630	4.2228		4.2701	2.7623	3.8245	2.4718
H11	4.5100	3.3730	2.2027	3.3849	1.0902	2.2056	2.4547	3.8669	2.7623	4.2701		2.6691	1.7636	2.4690
H12	4.5100	3.3730	3.3849	2.2027	2.2056	1.0902	3.8669	2.4547	4.2701	2.7623	2.6691		2.4690	1.7636
H13	3.9215	2.8463	2.1623	2.7538	1.0938	2.1644	3.0578	2.7405	2.4718	3.8245	1.7636	2.4690		3.0572
H14	3.9215	2.8463	2.7538	2.1623	2.1644	1.0938	2.7405	3.0578	3.8245	2.4718	2.4690	1.7636	3.0572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.943	O1	C2	C4	125.943
C2	C3	C5	104.302	C2	C3	H7	107.064
C2	C3	H9	110.984	C2	C4	C6	104.302
C2	C4	H8	107.064	C2	C4	H10	110.984
C3	C2	C4	108.114	C3	C5	C6	103.231
C3	C5	H11	113.412	C3	C5	H13	109.933
C4	C6	C5	103.231	C4	C6	H12	113.412
C4	C6	H14	109.933	C5	C3	H7	110.689
C5	C3	H9	115.956	C5	C6	H12	113.005
C5	C6	H14	109.490	C6	C4	H8	110.689
C6	C4	H10	115.956	C6	C5	H11	113.005
C6	C5	H13	109.490	H7	C3	H9	107.531
H8	C4	H10	107.531	H11	C5	H13	107.703
H12	C6	H14	107.703

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/6-31G(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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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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)