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	hartrees
Energy at 0K	-269.802674
Energy at 298.15K	-269.812396
HF Energy	-268.883370
Nuclear repulsion energy	235.364413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3009	4.56
2	A	3178	2994	22.02
3	A	3114	2935	25.66
4	A	3113	2934	0.95
5	A	1872	1764	208.41
6	A	1560	1470	0.95
7	A	1508	1421	0.07
8	A	1390	1310	0.24
9	A	1353	1275	0.42
10	A	1256	1183	0.03
11	A	1215	1145	0.74
12	A	1067	1006	0.70
13	A	993	935	0.08
14	A	927	873	0.30
15	A	846	797	0.80
16	A	741	698	1.04
17	A	581	548	4.46
18	A	242	228	0.08
19	B	3194	3010	27.31
20	B	3183	2999	31.50
21	B	3118	2938	39.67
22	B	3113	2933	10.27
23	B	1545	1455	4.22
24	B	1509	1422	16.64
25	B	1387	1307	1.39
26	B	1344	1266	11.66
27	B	1289	1215	1.37
28	B	1213	1143	52.81
29	B	1194	1125	1.26
30	B	997	939	9.36
31	B	950	895	0.42
32	B	873	823	6.29
33	B	597	563	1.75
34	B	481	453	6.50
35	B	460	434	4.69
36	B	95	90	5.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.133
C2	0.000	0.000	0.918
C3	0.000	1.243	0.029
C4	0.000	-1.243	0.029
C5	0.309	0.706	-1.375
C6	-0.309	-0.706	-1.375
H7	-1.003	1.680	0.072
H8	1.003	-1.680	0.072
H9	0.700	1.987	0.408
H10	-0.700	-1.987	0.408
H11	-0.083	1.339	-2.171
H12	0.083	-1.339	-2.171
H13	1.391	0.633	-1.517
H14	-1.391	-0.633	-1.517

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2152	2.4431	2.4431	3.5915	3.5915	2.8416	2.8416	2.7222	2.7222	4.5078	4.5078	3.9566	3.9566
C2	1.2152		1.5275	1.5275	2.4188	2.4188	2.1312	2.1312	2.1670	2.1670	3.3671	3.3671	2.8744	2.8744
C3	2.4431	1.5275		2.4851	1.5347	2.4218	1.0946	3.0897	1.0895	3.3258	2.2037	3.3928	2.1672	2.8008
C4	2.4431	1.5275	2.4851		2.4218	1.5347	3.0897	1.0946	3.3258	1.0895	3.3928	2.2037	2.8008	2.1672
C5	3.5915	2.4188	1.5347	2.4218		1.5420	2.1821	2.8750	2.2297	3.3837	1.0899	2.2061	1.0936	2.1694
C6	3.5915	2.4188	2.4218	1.5347	1.5420		2.8750	2.1821	3.3837	2.2297	2.2061	1.0899	2.1694	1.0936
H7	2.8416	2.1312	1.0946	3.0897	2.1821	2.8750		3.9123	1.7623	3.6941	2.4473	3.9141	3.0576	2.8325
H8	2.8416	2.1312	3.0897	1.0946	2.8750	2.1821	3.9123		3.6941	1.7623	3.9141	2.4473	2.8325	3.0576
H9	2.7222	2.1670	1.0895	3.3258	2.2297	3.3837	1.7623	3.6941		4.2126	2.7720	4.2533	2.4526	3.8654
H10	2.7222	2.1670	3.3258	1.0895	3.3837	2.2297	3.6941	1.7623	4.2126		4.2533	2.7720	3.8654	2.4526
H11	4.5078	3.3671	2.2037	3.3928	1.0899	2.2061	2.4473	3.9141	2.7720	4.2533		2.6831	1.7609	2.4552
H12	4.5078	3.3671	3.3928	2.2037	2.2061	1.0899	3.9141	2.4473	4.2533	2.7720	2.6831		2.4552	1.7609
H13	3.9566	2.8744	2.1672	2.8008	1.0936	2.1694	3.0576	2.8325	2.4526	3.8654	1.7609	2.4552		3.0573
H14	3.9566	2.8744	2.8008	2.1672	2.1694	1.0936	2.8325	3.0576	3.8654	2.4526	2.4552	1.7609	3.0573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.562	O1	C2	C4	125.562
C2	C3	C5	104.351	C2	C3	H7	107.594
C2	C3	H9	110.688	C2	C4	C6	104.351
C2	C4	H8	107.594	C2	C4	H10	110.688
C3	C2	C4	108.876	C3	C5	C6	103.842
C3	C5	H11	113.114	C3	C5	H13	109.952
C4	C6	C5	103.842	C4	C6	H12	113.114
C4	C6	H14	109.952	C5	C3	H7	111.076
C5	C3	H9	115.312	C5	C6	H12	112.777
C5	C6	H14	109.622	C6	C4	H8	111.076
C6	C4	H10	115.312	C6	C5	H11	112.777
C6	C5	H13	109.622	H7	C3	H9	107.586
H8	C4	H10	107.586	H11	C5	H13	107.502
H12	C6	H14	107.502

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)