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	hartrees
Energy at 0K	-267.026709
Energy at 298.15K	-267.035807
HF Energy	-267.026709
Nuclear repulsion energy	227.669729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3097	0.98
2	A	3332	3083	0.00
3	A	3243	3000	4.35
4	A	3225	2984	4.03
5	A	1775	1642	39.60
6	A	1635	1513	0.03
7	A	1594	1475	0.47
8	A	1424	1318	1.71
9	A	1376	1273	0.10
10	A	1286	1190	0.16
11	A	1230	1138	0.24
12	A	1095	1013	1.13
13	A	1030	953	0.13
14	A	930	861	0.19
15	A	817	756	0.05
16	A	728	674	1.66
17	A	566	524	0.46
18	A	208	193	0.01
19	B	3356	3105	6.90
20	B	3333	3084	1.00
21	B	3243	3000	4.65
22	B	3223	2982	0.53
23	B	1625	1504	0.61
24	B	1594	1475	5.16
25	B	1420	1313	2.96
26	B	1356	1254	0.25
27	B	1307	1209	0.01
28	B	1193	1103	0.50
29	B	1112	1029	66.54
30	B	1018	942	12.08
31	B	971	899	0.88
32	B	858	794	12.04
33	B	592	548	2.61
34	B	441	408	1.31
35	B	432	400	2.18
36	B	92	85	1.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.228
C2	0.000	0.000	0.966
C3	0.000	1.290	0.018
C4	0.000	-1.290	0.018
C5	0.287	0.737	-1.422
C6	-0.287	-0.737	-1.422
H7	-1.005	1.767	0.070
H8	1.005	-1.767	0.070
H9	0.749	2.037	0.360
H10	-0.749	-2.037	0.360
H11	-0.179	1.359	-2.215
H12	0.179	-1.359	-2.215
H13	1.383	0.710	-1.604
H14	-1.383	-0.710	-1.604

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2612	2.5587	2.5587	3.7343	3.7343	2.9645	2.9645	2.8628	2.8628	4.6489	4.6489	4.1349	4.1349
C2	1.2612		1.6014	1.6014	2.5159	2.5159	2.2216	2.2216	2.2530	2.2530	3.4637	3.4637	3.0039	3.0039
C3	2.5587	1.6014		2.5809	1.5696	2.5031	1.1135	3.2185	1.1110	3.4275	2.2411	3.4694	2.2095	2.9233
C4	2.5587	1.6014	2.5809		2.5031	1.5696	3.2185	1.1135	3.4275	1.1110	3.4694	2.2411	2.9233	2.2095
C5	3.7343	2.5159	1.5696	2.5031		1.5813	2.2265	3.0010	2.2538	3.4556	1.1104	2.2429	1.1111	2.2173
C6	3.7343	2.5159	2.5031	1.5696	1.5813		3.0010	2.2265	3.4556	2.2538	2.2429	1.1104	2.2173	1.1111
H7	2.9645	2.2216	1.1135	3.2185	2.2265	3.0010		4.0652	1.7983	3.8230	2.4631	4.0482	3.1020	3.0127
H8	2.9645	2.2216	3.2185	1.1135	3.0010	2.2265	4.0652		3.8230	1.7983	4.0482	2.4631	3.0127	3.1020
H9	2.8628	2.2530	1.1110	3.4275	2.2538	3.4556	1.7983	3.8230		4.3399	2.8197	4.2994	2.4538	3.9933
H10	2.8628	2.2530	3.4275	1.1110	3.4556	2.2538	3.8230	1.7983	4.3399		4.2994	2.8197	3.9933	2.4538
H11	4.6489	3.4637	2.2411	3.4694	1.1104	2.2429	2.4631	4.0482	2.8197	4.2994		2.7411	1.7985	2.4704
H12	4.6489	3.4637	3.4694	2.2411	2.2429	1.1104	4.0482	2.4631	4.2994	2.8197	2.7411		2.4704	1.7985
H13	4.1349	3.0039	2.2095	2.9233	1.1111	2.2173	3.1020	3.0127	2.4538	3.9933	1.7985	2.4704		3.1096
H14	4.1349	3.0039	2.9233	2.2095	2.2173	1.1111	3.0127	3.1020	3.9933	2.4538	2.4704	1.7985	3.1096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.307	O1	C2	C4	126.307
C2	C3	C5	105.005	C2	C3	H7	108.496
C2	C3	H9	111.035	C2	C4	C6	105.005
C2	C4	H8	108.496	C2	C4	H10	111.035
C3	C2	C4	107.387	C3	C5	C6	105.198
C3	C5	H11	112.351	C3	C5	H13	109.833
C4	C6	C5	105.198	C4	C6	H12	112.351
C4	C6	H14	109.833	C5	C3	H7	111.014
C5	C3	H9	113.337	C5	C6	H12	111.672
C5	C6	H14	109.648	C6	C4	H8	111.014
C6	C4	H10	113.337	C6	C5	H11	111.672
C6	C5	H13	109.648	H7	C3	H9	107.875
H8	C4	H10	107.875	H11	C5	H13	108.112
H12	C6	H14	108.112

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	O	-0.165
2	C	0.142
3	C	-0.153
4	C	-0.153
5	C	-0.131
6	C	-0.131
7	H	0.077
8	H	0.077
9	H	0.078
10	H	0.078
11	H	0.071
12	H	0.071
13	H	0.069
14	H	0.069

	x	y	z
x	3.456	0.015	0.000
y	0.015	4.547	0.000
z	0.000	0.000	5.253

<r²>	160.315
(<r²>)^1/2	12.662

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)