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	hartrees
Energy at 0K	-270.258577
Energy at 298.15K	-270.268229
HF Energy	-270.258577
Nuclear repulsion energy	235.703490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3006	5.53
2	A	3142	2995	19.04
3	A	3078	2934	22.05
4	A	3070	2926	4.68
5	A	1884	1796	222.25
6	A	1534	1462	1.69
7	A	1473	1404	0.00
8	A	1364	1301	0.23
9	A	1327	1264	1.84
10	A	1237	1179	0.00
11	A	1197	1141	0.22
12	A	1061	1011	0.80
13	A	973	928	0.30
14	A	924	881	0.47
15	A	829	790	0.71
16	A	723	689	0.90
17	A	567	541	5.48
18	A	235	224	0.08
19	B	3155	3007	20.97
20	B	3147	2999	25.56
21	B	3084	2939	35.60
22	B	3069	2925	4.88
23	B	1519	1448	6.04
24	B	1474	1405	21.13
25	B	1361	1298	3.01
26	B	1317	1256	10.08
27	B	1272	1213	3.74
28	B	1186	1130	55.71
29	B	1179	1123	23.48
30	B	993	947	10.83
31	B	936	892	1.07
32	B	858	818	10.78
33	B	587	560	2.82
34	B	474	452	5.24
35	B	453	432	3.28
36	B	105	100	5.18

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.129
C2	0.000	0.000	0.922
C3	0.000	1.237	0.028
C4	0.000	-1.237	0.028
C5	0.304	0.707	-1.373
C6	-0.304	-0.707	-1.373
H7	-1.009	1.671	0.076
H8	1.009	-1.671	0.076
H9	0.692	1.994	0.408
H10	-0.692	-1.994	0.408
H11	-0.095	1.339	-2.172
H12	0.095	-1.339	-2.172
H13	1.389	0.642	-1.520
H14	-1.389	-0.642	-1.520

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2074	2.4382	2.4382	3.5858	3.5858	2.8330	2.8330	2.7238	2.7238	4.5055	4.5055	3.9574	3.9574
C2	1.2074		1.5260	1.5260	2.4203	2.4203	2.1275	2.1275	2.1725	2.1725	3.3722	3.3722	2.8820	2.8820
C3	2.4382	1.5260		2.4737	1.5285	2.4150	1.0996	3.0786	1.0938	3.3260	2.2041	3.3885	2.1638	2.8029
C4	2.4382	1.5260	2.4737		2.4150	1.5285	3.0786	1.0996	3.3260	1.0938	3.3885	2.2041	2.8029	2.1638
C5	3.5858	2.4203	1.5285	2.4150		1.5380	2.1804	2.8727	2.2317	3.3847	1.0940	2.2057	1.0976	2.1692
C6	3.5858	2.4203	2.4150	1.5285	1.5380		2.8727	2.1804	3.3847	2.2317	2.2057	1.0940	2.1692	1.0976
H7	2.8330	2.1275	1.0996	3.0786	2.1804	2.8727		3.9045	1.7626	3.6941	2.4491	3.9159	3.0596	2.8360
H8	2.8330	2.1275	3.0786	1.0996	2.8727	2.1804	3.9045		3.6941	1.7626	3.9159	2.4491	2.8360	3.0596
H9	2.7238	2.1725	1.0938	3.3260	2.2317	3.3847	1.7626	3.6941		4.2216	2.7754	4.2567	2.4564	3.8725
H10	2.7238	2.1725	3.3260	1.0938	3.3847	2.2317	3.6941	1.7626	4.2216		4.2567	2.7754	3.8725	2.4564
H11	4.5055	3.3722	2.2041	3.3885	1.0940	2.2057	2.4491	3.9159	2.7754	4.2567		2.6846	1.7650	2.4538
H12	4.5055	3.3722	3.3885	2.2041	2.2057	1.0940	3.9159	2.4491	4.2567	2.7754	2.6846		2.4538	1.7650
H13	3.9574	2.8820	2.1638	2.8029	1.0976	2.1692	3.0596	2.8360	2.4564	3.8725	1.7650	2.4538		3.0607
H14	3.9574	2.8820	2.8029	2.1638	2.1692	1.0976	2.8360	3.0596	3.8725	2.4564	2.4538	1.7650	3.0607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.854	O1	C2	C4	125.854
C2	C3	C5	104.816	C2	C3	H7	107.131
C2	C3	H9	110.970	C2	C4	C6	104.816
C2	C4	H8	107.131	C2	C4	H10	110.970
C3	C2	C4	108.292	C3	C5	C6	103.906
C3	C5	H11	113.338	C3	C5	H13	109.872
C4	C6	C5	103.906	C4	C6	H12	113.338
C4	C6	H14	109.872	C5	C3	H7	111.069
C5	C3	H9	115.650	C5	C6	H12	112.771
C5	C6	H14	109.643	C6	C4	H8	111.069
C6	C4	H10	115.650	C6	C5	H11	112.771
C6	C5	H13	109.643	H7	C3	H9	106.947
H8	C4	H10	106.947	H11	C5	H13	107.284
H12	C6	H14	107.284

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	O	-0.448
2	C	0.453
3	C	-0.421
4	C	-0.421
5	C	-0.350
6	C	-0.350
7	H	0.205
8	H	0.205
9	H	0.206
10	H	0.206
11	H	0.180
12	H	0.180
13	H	0.178
14	H	0.178

	x	y	z
x	6.363	0.038	0.000
y	0.038	7.740	0.000
z	0.000	0.000	8.424

<r²>	152.169
(<r²>)^1/2	12.336

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)