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	hartrees
Energy at 0K	-266.746273
Energy at 298.15K	-266.755646
HF Energy	-266.630971
Nuclear repulsion energy	230.158533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3504	0.57
2	A	3492	3492	0.01
3	A	3394	3394	2.49
4	A	3379	3379	2.43
5	A	1842	1842	32.70
6	A	1707	1707	0.00
7	A	1669	1669	0.10
8	A	1506	1506	2.16
9	A	1456	1456	0.01
10	A	1353	1353	0.33
11	A	1306	1306	0.09
12	A	1158	1158	0.71
13	A	1086	1086	0.08
14	A	990	990	0.04
15	A	873	873	0.03
16	A	785	785	1.25
17	A	596	596	0.35
18	A	218	218	0.00
19	B	3511	3511	4.47
20	B	3492	3492	0.41
21	B	3392	3392	3.17
22	B	3377	3377	0.59
23	B	1695	1695	0.49
24	B	1669	1669	3.97
25	B	1497	1497	3.73
26	B	1434	1434	1.00
27	B	1380	1380	0.16
28	B	1257	1257	0.62
29	B	1221	1221	60.57
30	B	1074	1074	7.87
31	B	1021	1021	0.70
32	B	910	910	6.35
33	B	617	617	2.33
34	B	465	465	4.05
35	B	455	455	1.86
36	B	92	92	1.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.201
C2	0.000	0.000	0.950
C3	0.000	1.276	0.021
C4	0.000	-1.276	0.021
C5	0.291	0.726	-1.406
C6	-0.291	-0.726	-1.406
H7	-0.997	1.748	0.066
H8	0.997	-1.748	0.066
H9	0.742	2.016	0.361
H10	-0.742	-2.016	0.361
H11	-0.160	1.349	-2.194
H12	0.160	-1.349	-2.194
H13	1.379	0.690	-1.578
H14	-1.379	-0.690	-1.578

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2505	2.5256	2.5256	3.6904	3.6904	2.9338	2.9338	2.8286	2.8286	4.6004	4.6004	4.0816	4.0816
C2	1.2505		1.5782	1.5782	2.4825	2.4825	2.1980	2.1980	2.2278	2.2278	3.4256	3.4256	2.9616	2.9616
C3	2.5256	1.5782		2.5513	1.5562	2.4754	1.1039	3.1841	1.1019	3.3916	2.2225	3.4383	2.1912	2.8850
C4	2.5256	1.5782	2.5513		2.4754	1.5562	3.1841	1.1039	3.3916	1.1019	3.4383	2.2225	2.8850	2.1912
C5	3.6904	2.4825	1.5562	2.4754		1.5645	2.2061	2.9643	2.2336	3.4217	1.1014	2.2238	1.1022	2.1959
C6	3.6904	2.4825	2.4754	1.5562	1.5645		2.9643	2.2061	3.4217	2.2336	2.2238	1.1014	2.1959	1.1022
H7	2.9338	2.1980	1.1039	3.1841	2.2061	2.9643		4.0245	1.7833	3.7847	2.4430	4.0049	3.0764	2.9657
H8	2.9338	2.1980	3.1841	1.1039	2.9643	2.2061	4.0245		3.7847	1.7833	4.0049	2.4430	2.9657	3.0764
H9	2.8286	2.2278	1.1019	3.3916	2.2336	3.4217	1.7833	3.7847		4.2968	2.7909	4.2653	2.4342	3.9473
H10	2.8286	2.2278	3.3916	1.1019	3.4217	2.2336	3.7847	1.7833	4.2968		4.2653	2.7909	3.9473	2.4342
H11	4.6004	3.4256	2.2225	3.4383	1.1014	2.2238	2.4430	4.0049	2.7909	4.2653		2.7167	1.7837	2.4538
H12	4.6004	3.4256	3.4383	2.2225	2.2238	1.1014	4.0049	2.4430	4.2653	2.7909	2.7167		2.4538	1.7837
H13	4.0816	2.9616	2.1912	2.8850	1.1022	2.1959	3.0764	2.9657	2.4342	3.9473	1.7837	2.4538		3.0834
H14	4.0816	2.9616	2.8850	2.1912	2.1959	1.1022	2.9657	3.0764	3.9473	2.4342	2.4538	1.7837	3.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.072	O1	C2	C4	126.072
C2	C3	C5	104.744	C2	C3	H7	108.786
C2	C3	H9	111.209	C2	C4	C6	104.744
C2	C4	H8	108.786	C2	C4	H10	111.209
C3	C2	C4	107.856	C3	C5	C6	104.976
C3	C5	H11	112.372	C3	C5	H13	109.844
C4	C6	C5	104.976	C4	C6	H12	112.372
C4	C6	H14	109.844	C5	C3	H7	110.913
C5	C3	H9	113.233	C5	C6	H12	111.885
C5	C6	H14	109.649	C6	C4	H8	110.913
C6	C4	H10	113.233	C6	C5	H11	111.885
C6	C5	H13	109.649	H7	C3	H9	107.894
H8	C4	H10	107.894	H11	C5	H13	108.085
H12	C6	H14	108.085

All results from a given calculation for C₅H₈O (Cyclopentanone)

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

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/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)