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	hartrees
Energy at 0K	-268.703121
Energy at 298.15K	-268.712779
HF Energy	-268.506428
Nuclear repulsion energy	233.238013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3006	8.44
2	A	3152	3000	10.22
3	A	3093	2945	16.76
4	A	3080	2932	5.31
5	A	1736	1653	118.32
6	A	1577	1502	1.55
7	A	1527	1454	0.20
8	A	1389	1323	0.03
9	A	1350	1285	5.84
10	A	1273	1212	0.00
11	A	1200	1142	0.04
12	A	1043	993	1.17
13	A	1018	969	0.20
14	A	895	852	0.51
15	A	815	776	0.07
16	A	708	674	1.56
17	A	569	542	3.89
18	A	239	227	0.05
19	B	3164	3012	27.29
20	B	3153	3001	14.47
21	B	3098	2949	26.26
22	B	3079	2931	5.62
23	B	1569	1494	6.79
24	B	1527	1454	21.69
25	B	1389	1323	0.33
26	B	1354	1289	0.86
27	B	1296	1234	0.16
28	B	1221	1163	0.12
29	B	1120	1066	74.81
30	B	981	934	16.43
31	B	956	910	4.51
32	B	859	818	17.86
33	B	593	565	2.82
34	B	478	455	0.26
35	B	446	424	5.88
36	B	94	90	4.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.165
C2	0.000	0.000	0.932
C3	0.000	1.251	0.023
C4	0.000	-1.251	0.023
C5	0.316	0.713	-1.390
C6	-0.316	-0.713	-1.390
H7	-1.008	1.684	0.051
H8	1.008	-1.684	0.051
H9	0.703	1.997	0.398
H10	-0.703	-1.997	0.398
H11	-0.083	1.346	-2.183
H12	0.083	-1.346	-2.183
H13	1.399	0.628	-1.521
H14	-1.399	-0.628	-1.521

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2332	2.4803	2.4803	3.6397	3.6397	2.8843	2.8843	2.7579	2.7579	4.5528	4.5528	3.9927	3.9927
C2	1.2332		1.5460	1.5460	2.4494	2.4494	2.1508	2.1508	2.1835	2.1835	3.3947	3.3947	2.8931	2.8931
C3	2.4803	1.5460		2.5016	1.5451	2.4397	1.0972	3.1027	1.0913	3.3441	2.2103	3.4087	2.1754	2.8057
C4	2.4803	1.5460	2.5016		2.4397	1.5451	3.1027	1.0972	3.3441	1.0913	3.4087	2.2103	2.8057	2.1754
C5	3.6397	2.4494	1.5451	2.4397		1.5590	2.1847	2.8803	2.2352	3.4025	1.0909	2.2183	1.0945	2.1808
C6	3.6397	2.4494	2.4397	1.5451	1.5590		2.8803	2.1847	3.4025	2.2352	2.2183	1.0909	2.1808	1.0945
H7	2.8843	2.1508	1.0972	3.1027	2.1847	2.8803		3.9243	1.7733	3.7095	2.4417	3.9193	3.0630	2.8225
H8	2.8843	2.1508	3.1027	1.0972	2.8803	2.1847	3.9243		3.7095	1.7733	3.9193	2.4417	2.8225	3.0630
H9	2.7579	2.1835	1.0913	3.3441	2.2352	3.4025	1.7733	3.7095		4.2343	2.7756	4.2688	2.4584	3.8717
H10	2.7579	2.1835	3.3441	1.0913	3.4025	2.2352	3.7095	1.7733	4.2343		4.2688	2.7756	3.8717	2.4584
H11	4.5528	3.3947	2.2103	3.4087	1.0909	2.2183	2.4417	3.9193	2.7756	4.2688		2.6970	1.7756	2.4628
H12	4.5528	3.3947	3.4087	2.2103	2.2183	1.0909	3.9193	2.4417	4.2688	2.7756	2.6970		2.4628	1.7756
H13	3.9927	2.8931	2.1754	2.8057	1.0945	2.1808	3.0630	2.8225	2.4584	3.8717	1.7756	2.4628		3.0673
H14	3.9927	2.8931	2.8057	2.1754	2.1808	1.0945	2.8225	3.0630	3.8717	2.4584	2.4628	1.7756	3.0673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.997	O1	C2	C4	125.997
C2	C3	C5	104.819	C2	C3	H7	107.710
C2	C3	H9	110.584	C2	C4	C6	104.819
C2	C4	H8	107.710	C2	C4	H10	110.584
C3	C2	C4	108.005	C3	C5	C6	103.619
C3	C5	H11	112.829	C3	C5	H13	109.824
C4	C6	C5	103.619	C4	C6	H12	112.829
C4	C6	H14	109.824	C5	C3	H7	110.395
C5	C3	H9	114.862	C5	C6	H12	112.475
C5	C6	H14	109.298	C6	C4	H8	110.395
C6	C4	H10	114.862	C6	C5	H11	112.475
C6	C5	H13	109.298	H7	C3	H9	108.245
H8	C4	H10	108.245	H11	C5	H13	108.682
H12	C6	H14	108.682

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)