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	hartrees
Energy at 0K	-269.571059
Energy at 298.15K	-269.580900
HF Energy	-268.865980
Nuclear repulsion energy	236.485937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3001	5.05
2	A	3236	2989	20.05
3	A	3176	2934	18.42
4	A	3173	2931	7.36
5	A	1969	1819	232.53
6	A	1614	1491	1.17
7	A	1557	1438	0.14
8	A	1439	1329	0.12
9	A	1402	1295	0.72
10	A	1302	1202	0.16
11	A	1260	1164	0.69
12	A	1099	1015	0.60
13	A	1027	949	0.15
14	A	955	882	0.35
15	A	871	805	0.33
16	A	762	704	0.51
17	A	597	551	4.97
18	A	248	229	0.05
19	B	3251	3003	27.74
20	B	3241	2993	27.70
21	B	3179	2937	35.84
22	B	3172	2930	7.49
23	B	1597	1476	5.28
24	B	1558	1439	19.58
25	B	1435	1325	2.03
26	B	1394	1288	12.39
27	B	1336	1234	1.42
28	B	1257	1161	64.50
29	B	1244	1149	2.69
30	B	1028	949	10.59
31	B	983	908	0.97
32	B	901	832	7.28
33	B	616	569	2.78
34	B	496	458	6.78
35	B	475	439	6.23
36	B	101	93	5.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.119
C2	0.000	0.000	0.917
C3	0.000	1.236	0.031
C4	0.000	-1.236	0.031
C5	0.305	0.705	-1.369
C6	-0.305	-0.705	-1.369
H7	-0.999	1.674	0.077
H8	0.999	-1.674	0.077
H9	0.697	1.981	0.407
H10	-0.697	-1.981	0.407
H11	-0.090	1.335	-2.162
H12	0.090	-1.335	-2.162
H13	1.384	0.638	-1.515
H14	-1.384	-0.638	-1.515

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2016	2.4264	2.4264	3.5714	3.5714	2.8233	2.8233	2.7085	2.7085	4.4849	4.4849	3.9402	3.9402
C2	1.2016		1.5210	1.5210	2.4118	2.4118	2.1231	2.1231	2.1604	2.1604	3.3572	3.3572	2.8699	2.8699
C3	2.4264	1.5210		2.4722	1.5283	2.4123	1.0918	3.0774	1.0869	3.3127	2.1969	3.3802	2.1593	2.7955
C4	2.4264	1.5210	2.4722		2.4123	1.5283	3.0774	1.0918	3.3127	1.0869	3.3802	2.1969	2.7955	2.1593
C5	3.5714	2.4118	1.5283	2.4123		1.5357	2.1752	2.8689	2.2222	3.3720	1.0873	2.1985	1.0905	2.1622
C6	3.5714	2.4118	2.4123	1.5283	1.5357		2.8689	2.1752	3.3720	2.2222	2.1985	1.0873	2.1622	1.0905
H7	2.8233	2.1231	1.0918	3.0774	2.1752	2.8689		3.8993	1.7546	3.6821	2.4398	3.9055	3.0473	2.8330
H8	2.8233	2.1231	3.0774	1.0918	2.8689	2.1752	3.8993		3.6821	1.7546	3.9055	2.4398	2.8330	3.0473
H9	2.7085	2.1604	1.0869	3.3127	2.2222	3.3720	1.7546	3.6821		4.1990	2.7639	4.2381	2.4437	3.8573
H10	2.7085	2.1604	3.3127	1.0869	3.3720	2.2222	3.6821	1.7546	4.1990		4.2381	2.7639	3.8573	2.4437
H11	4.4849	3.3572	2.1969	3.3802	1.0873	2.1985	2.4398	3.9055	2.7639	4.2381		2.6757	1.7545	2.4458
H12	4.4849	3.3572	3.3802	2.1969	2.1985	1.0873	3.9055	2.4398	4.2381	2.7639	2.6757		2.4458	1.7545
H13	3.9402	2.8699	2.1593	2.7955	1.0905	2.1622	3.0473	2.8330	2.4437	3.8573	1.7545	2.4458		3.0473
H14	3.9402	2.8699	2.7955	2.1593	2.1622	1.0905	2.8330	3.0473	3.8573	2.4437	2.4458	1.7545	3.0473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.640	O1	C2	C4	125.640
C2	C3	C5	104.544	C2	C3	H7	107.556
C2	C3	H9	110.770	C2	C4	C6	104.544
C2	C4	H8	107.556	C2	C4	H10	110.770
C3	C2	C4	108.719	C3	C5	C6	103.874
C3	C5	H11	113.187	C3	C5	H13	109.957
C4	C6	C5	103.874	C4	C6	H12	113.187
C4	C6	H14	109.957	C5	C3	H7	111.147
C5	C3	H9	115.323	C5	C6	H12	112.786
C5	C6	H14	109.677	C6	C4	H8	111.147
C6	C4	H10	115.323	C6	C5	H11	112.786
C6	C5	H13	109.677	H7	C3	H9	107.282
H8	C4	H10	107.282	H11	C5	H13	107.338
H12	C6	H14	107.338

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)