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	hartrees
Energy at 0K	-270.275723
Energy at 298.15K	-270.285367
HF Energy	-270.275723
Nuclear repulsion energy	235.761426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3023	4.05
2	A	3130	3009	19.03
3	A	3062	2944	21.96
4	A	3057	2939	3.81
5	A	1875	1803	234.94
6	A	1481	1424	2.07
7	A	1415	1360	0.01
8	A	1339	1288	0.45
9	A	1299	1249	1.16
10	A	1212	1165	0.07
11	A	1181	1136	0.36
12	A	1051	1010	0.73
13	A	953	916	0.17
14	A	924	888	0.44
15	A	826	795	1.23
16	A	713	686	0.44
17	A	561	540	5.50
18	A	243	234	0.14
19	B	3144	3023	15.65
20	B	3134	3014	25.21
21	B	3066	2948	36.27
22	B	3057	2939	4.48
23	B	1464	1407	6.12
24	B	1416	1362	22.83
25	B	1335	1284	4.10
26	B	1293	1244	17.07
27	B	1249	1201	9.72
28	B	1173	1128	63.66
29	B	1154	1109	3.10
30	B	986	948	9.78
31	B	919	884	0.70
32	B	851	818	10.66
33	B	585	562	2.92
34	B	475	457	5.80
35	B	452	434	2.29
36	B	105	101	4.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.922
C3	0.000	1.234	0.026
C4	0.000	-1.234	0.026
C5	0.307	0.704	-1.372
C6	-0.307	-0.704	-1.372
H7	-1.019	1.660	0.075
H8	1.019	-1.660	0.075
H9	0.685	2.002	0.412
H10	-0.685	-2.002	0.412
H11	-0.083	1.341	-2.178
H12	0.083	-1.341	-2.178
H13	1.399	0.631	-1.513
H14	-1.399	-0.631	-1.513

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2060	2.4367	2.4367	3.5826	3.5826	2.8297	2.8297	2.7239	2.7239	4.5106	4.5106	3.9511	3.9511
C2	1.2060		1.5245	1.5245	2.4185	2.4185	2.1239	2.1239	2.1764	2.1764	3.3785	3.3785	2.8782	2.8782
C3	2.4367	1.5245		2.4680	1.5265	2.4093	1.1053	3.0686	1.0989	3.3301	2.2087	3.3910	2.1658	2.7942
C4	2.4367	1.5245	2.4680		2.4093	1.5265	3.0686	1.1053	3.3301	1.0989	3.3910	2.2087	2.7942	2.1658
C5	3.5826	2.4185	1.5265	2.4093		1.5358	2.1828	2.8615	2.2383	3.3894	1.0993	2.2099	1.1036	2.1711
C6	3.5826	2.4185	2.4093	1.5265	1.5358		2.8615	2.1828	3.3894	2.2383	2.2099	1.0993	2.1711	1.1036
H7	2.8297	2.1239	1.1053	3.0686	2.1828	2.8615		3.8956	1.7699	3.6928	2.4604	3.9113	3.0701	2.8140
H8	2.8297	2.1239	3.0686	1.1053	2.8615	2.1828	3.8956		3.6928	1.7699	3.9113	2.4604	2.8140	3.0701
H9	2.7239	2.1764	1.0989	3.3301	2.2383	3.3894	1.7699	3.6928		4.2318	2.7812	4.2720	2.4689	3.8710
H10	2.7239	2.1764	3.3301	1.0989	3.3894	2.2383	3.6928	1.7699	4.2318		4.2720	2.7812	3.8710	2.4689
H11	4.5106	3.3785	2.2087	3.3910	1.0993	2.2099	2.4604	3.9113	2.7812	4.2720		2.6878	1.7725	2.4630
H12	4.5106	3.3785	3.3910	2.2087	2.2099	1.0993	3.9113	2.4604	4.2720	2.7812	2.6878		2.4630	1.7725
H13	3.9511	2.8782	2.1658	2.7942	1.1036	2.1711	3.0701	2.8140	2.4689	3.8710	1.7725	2.4630		3.0698
H14	3.9511	2.8782	2.7942	2.1658	2.1711	1.1036	2.8140	3.0701	3.8710	2.4689	2.4630	1.7725	3.0698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.957	O1	C2	C4	125.957
C2	C3	C5	104.877	C2	C3	H7	106.643
C2	C3	H9	111.076	C2	C4	C6	104.877
C2	C4	H8	106.643	C2	C4	H10	111.076
C3	C2	C4	108.085	C3	C5	C6	103.764
C3	C5	H11	113.529	C3	C5	H13	109.830
C4	C6	C5	103.764	C4	C6	H12	113.529
C4	C6	H14	109.830	C5	C3	H7	111.065
C5	C3	H9	116.027	C5	C6	H12	112.941
C5	C6	H14	109.596	C6	C4	H8	111.065
C6	C4	H10	116.027	C6	C5	H11	112.941
C6	C5	H13	109.596	H7	C3	H9	106.828
H8	C4	H10	106.828	H11	C5	H13	107.152
H12	C6	H14	107.152

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.218
2	C	0.046
3	C	-0.051
4	C	-0.051
5	C	-0.078
6	C	-0.078
7	H	0.072
8	H	0.072
9	H	0.059
10	H	0.059
11	H	0.038
12	H	0.038
13	H	0.047
14	H	0.047

<r²>	152.181
(<r²>)^1/2	12.336

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)