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	hartrees
Energy at 0K	-269.848204
Energy at 298.15K	-269.857882
HF Energy	-268.929456
Nuclear repulsion energy	235.446058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3006	6.32
2	A	3151	2994	14.63
3	A	3084	2931	21.98
4	A	3079	2925	3.13
5	A	1808	1717	155.94
6	A	1524	1448	1.38
7	A	1467	1394	0.07
8	A	1362	1294	0.22
9	A	1321	1255	2.69
10	A	1239	1177	0.11
11	A	1188	1129	0.07
12	A	1058	1005	0.82
13	A	971	923	0.25
14	A	925	879	0.46
15	A	832	790	0.91
16	A	720	685	1.45
17	A	559	531	3.81
18	A	256	243	0.13
19	B	3165	3008	26.65
20	B	3156	2999	21.91
21	B	3088	2934	32.43
22	B	3078	2925	8.33
23	B	1510	1434	5.50
24	B	1468	1395	18.80
25	B	1355	1288	1.61
26	B	1317	1251	9.94
27	B	1264	1201	7.12
28	B	1178	1119	49.92
29	B	1168	1110	13.06
30	B	989	940	12.17
31	B	932	885	0.46
32	B	861	819	9.42
33	B	583	554	1.89
34	B	473	449	5.04
35	B	450	427	3.33
36	B	97	92	3.88

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.134
C2	0.000	0.000	0.922
C3	0.000	1.240	0.024
C4	0.000	-1.240	0.024
C5	0.324	0.699	-1.373
C6	-0.324	-0.699	-1.373
H7	-1.015	1.659	0.052
H8	1.015	-1.659	0.052
H9	0.685	1.998	0.411
H10	-0.685	-1.998	0.411
H11	-0.042	1.338	-2.181
H12	0.042	-1.338	-2.181
H13	1.410	0.596	-1.488
H14	-1.410	-0.596	-1.488

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2117	2.4475	2.4475	3.5900	3.5900	2.8487	2.8487	2.7256	2.7256	4.5171	4.5171	3.9322	3.9322
C2	1.2117		1.5313	1.5313	2.4206	2.4206	2.1303	2.1303	2.1730	2.1730	3.3789	3.3789	2.8553	2.8553
C3	2.4475	1.5313		2.4802	1.5321	2.4114	1.0981	3.0713	1.0925	3.3321	2.2067	3.3919	2.1651	2.7650
C4	2.4475	1.5313	2.4802		2.4114	1.5321	3.0713	1.0981	3.3321	1.0925	3.3919	2.2067	2.7650	2.1651
C5	3.5900	2.4206	1.5321	2.4114		1.5411	2.1777	2.8398	2.2355	3.3871	1.0928	2.2093	1.0965	2.1673
C6	3.5900	2.4206	2.4114	1.5321	1.5411		2.8398	2.1777	3.3871	2.2355	2.2093	1.0928	2.1673	1.0965
H7	2.8487	2.1303	1.0981	3.0713	2.1777	2.8398		3.8888	1.7705	3.6885	2.4563	3.8828	3.0625	2.7589
H8	2.8487	2.1303	3.0713	1.0981	2.8398	2.1777	3.8888		3.6885	1.7705	3.8828	2.4563	2.7589	3.0625
H9	2.7256	2.1730	1.0925	3.3321	2.2355	3.3871	1.7705	3.6885		4.2240	2.7711	4.2725	2.4689	3.8372
H10	2.7256	2.1730	3.3321	1.0925	3.3871	2.2355	3.6885	1.7705	4.2240		4.2725	2.7711	3.8372	2.4689
H11	4.5171	3.3789	2.2067	3.3919	1.0928	2.2093	2.4563	3.8828	2.7711	4.2725		2.6766	1.7705	2.4679
H12	4.5171	3.3789	3.3919	2.2067	2.2093	1.0928	3.8828	2.4563	4.2725	2.7711	2.6766		2.4679	1.7705
H13	3.9322	2.8553	2.1651	2.7650	1.0965	2.1673	3.0625	2.7589	2.4689	3.8372	1.7705	2.4679		3.0611
H14	3.9322	2.8553	2.7650	2.1651	2.1673	1.0965	2.7589	3.0625	3.8372	2.4689	2.4679	1.7705	3.0611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.923	O1	C2	C4	125.923
C2	C3	C5	104.401	C2	C3	H7	107.071
C2	C3	H9	110.709	C2	C4	C6	104.401
C2	C4	H8	107.071	C2	C4	H10	110.709
C3	C2	C4	108.154	C3	C5	C6	103.376
C3	C5	H11	113.365	C3	C5	H13	109.802
C4	C6	C5	103.376	C4	C6	H12	113.365
C4	C6	H14	109.802	C5	C3	H7	110.701
C5	C3	H9	115.790	C5	C6	H12	112.914
C5	C6	H14	109.351	C6	C4	H8	110.701
C6	C4	H10	115.790	C6	C5	H11	112.914
C6	C5	H13	109.351	H7	C3	H9	107.846
H8	C4	H10	107.846	H11	C5	H13	107.945
H12	C6	H14	107.945

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)