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	hartrees
Energy at 0K	-270.348719
Energy at 298.15K	-270.342067
HF Energy	-268.866410
Nuclear repulsion energy	236.582097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3095	6.28
2	A	3270	3081	34.44
3	A	3211	3025	29.92
4	A	3210	3024	1.28
5	A	2042	1924	301.60
6	A	1659	1563	0.46
7	A	1602	1509	0.08
8	A	1486	1400	0.51
9	A	1450	1366	0.00
10	A	1341	1263	0.33
11	A	1298	1223	1.77
12	A	1108	1044	0.36
13	A	1060	999	0.05
14	A	958	902	0.21
15	A	884	833	0.40
16	A	774	730	0.23
17	A	610	575	5.66
18	A	246	232	0.04
19	B	3286	3096	43.10
20	B	3274	3085	46.09
21	B	3215	3029	52.15
22	B	3208	3023	12.83
23	B	1641	1546	3.56
24	B	1603	1510	16.18
25	B	1482	1397	3.32
26	B	1443	1360	8.87
27	B	1379	1299	0.32
28	B	1290	1216	15.17
29	B	1283	1208	56.99
30	B	1041	981	9.71
31	B	1007	949	1.63
32	B	918	865	5.99
33	B	629	592	3.04
34	B	510	480	8.23
35	B	488	460	8.34
36	B	102	96	6.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.137
C2	0.000	0.000	0.915
C3	0.000	1.238	0.024
C4	0.000	-1.238	0.024
C5	0.317	0.700	-1.371
C6	-0.317	-0.700	-1.371
H7	-1.008	1.672	0.059
H8	1.008	-1.672	0.059
H9	0.692	1.992	0.408
H10	-0.692	-1.992	0.408
H11	-0.060	1.337	-2.176
H12	0.060	-1.337	-2.176
H13	1.401	0.613	-1.501
H14	-1.401	-0.613	-1.501

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2213	2.4488	2.4488	3.5911	3.5911	2.8514	2.8514	2.7267	2.7267	4.5159	4.5159	3.9462	3.9462
C2	1.2213		1.5257	1.5257	2.4123	2.4123	2.1323	2.1323	2.1691	2.1691	3.3690	3.3690	2.8598	2.8598
C3	2.4488	1.5257		2.4766	1.5285	2.4094	1.0980	3.0805	1.0931	3.3262	2.2035	3.3878	2.1635	2.7779
C4	2.4488	1.5257	2.4766		2.4094	1.5285	3.0805	1.0980	3.3262	1.0931	3.3878	2.2035	2.7779	2.1635
C5	3.5911	2.4123	1.5285	2.4094		1.5371	2.1781	2.8553	2.2310	3.3815	1.0932	2.2055	1.0961	2.1664
C6	3.5911	2.4123	2.4094	1.5285	1.5371		2.8553	2.1781	3.3815	2.2310	2.2055	1.0932	2.1664	1.0961
H7	2.8514	2.1323	1.0980	3.0805	2.1781	2.8553		3.9053	1.7646	3.6950	2.4510	3.8976	3.0595	2.7947
H8	2.8514	2.1323	3.0805	1.0980	2.8553	2.1781	3.9053		3.6950	1.7646	3.8976	2.4510	2.7947	3.0595
H9	2.7267	2.1691	1.0931	3.3262	2.2310	3.3815	1.7646	3.6950		4.2182	2.7706	4.2620	2.4602	3.8491
H10	2.7267	2.1691	3.3262	1.0931	3.3815	2.2310	3.6950	1.7646	4.2182		4.2620	2.7706	3.8491	2.4602
H11	4.5159	3.3690	2.2035	3.3878	1.0932	2.2055	2.4510	3.8976	2.7706	4.2620		2.6764	1.7651	2.4613
H12	4.5159	3.3690	3.3878	2.2035	2.2055	1.0932	3.8976	2.4510	4.2620	2.7706	2.6764		2.4613	1.7651
H13	3.9462	2.8598	2.1635	2.7779	1.0961	2.1664	3.0595	2.7947	2.4602	3.8491	1.7651	2.4613		3.0593
H14	3.9462	2.8598	2.7779	2.1635	2.1664	1.0961	2.7947	3.0595	3.8491	2.4602	2.4613	1.7651	3.0593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.594	O1	C2	C4	125.594
C2	C3	C5	104.671	C2	C3	H7	107.533
C2	C3	H9	110.850	C2	C4	C6	104.671
C2	C4	H8	107.533	C2	C4	H10	110.850
C3	C2	C4	108.811	C3	C5	C6	103.998
C3	C5	H11	113.056	C3	C5	H13	109.979
C4	C6	C5	103.998	C4	C6	H12	113.056
C4	C6	H14	109.979	C5	C3	H7	111.135
C5	C3	H9	115.069	C5	C6	H12	112.721
C5	C6	H14	109.708	C6	C4	H8	111.135
C6	C4	H10	115.069	C6	C5	H11	112.721
C6	C5	H13	109.708	H7	C3	H9	107.376
H8	C4	H10	107.376	H11	C5	H13	107.360
H12	C6	H14	107.360

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)