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	hartrees
Energy at 0K	-267.180609
Energy at 298.15K	-267.189918
HF Energy	-267.180609
Nuclear repulsion energy	230.016409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3458	3086	0.50
2	A	3444	3073	0.02
3	A	3351	2990	2.49
4	A	3334	2975	2.83
5	A	1867	1666	40.21
6	A	1681	1500	0.10
7	A	1640	1464	0.11
8	A	1478	1319	1.40
9	A	1429	1275	0.11
10	A	1330	1187	0.25
11	A	1281	1143	0.11
12	A	1139	1017	0.81
13	A	1068	953	0.13
14	A	972	868	0.16
15	A	855	763	0.06
16	A	770	687	1.17
17	A	589	526	0.66
18	A	216	192	0.01
19	B	3466	3093	3.80
20	B	3444	3074	0.20
21	B	3350	2989	3.17
22	B	3332	2973	0.99
23	B	1670	1490	0.95
24	B	1640	1464	6.18
25	B	1471	1313	2.69
26	B	1407	1256	0.73
27	B	1356	1210	0.11
28	B	1238	1104	0.63
29	B	1190	1062	64.67
30	B	1057	943	9.56
31	B	1005	897	0.85
32	B	895	799	8.45
33	B	612	546	2.73
34	B	462	412	2.85
35	B	453	404	2.59
36	B	94	84	1.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.201
C2	0.000	0.000	0.953
C3	0.000	1.276	0.021
C4	0.000	-1.276	0.021
C5	0.288	0.728	-1.407
C6	-0.288	-0.728	-1.407
H7	-0.998	1.749	0.070
H8	0.998	-1.749	0.070
H9	0.742	2.018	0.362
H10	-0.742	-2.018	0.362
H11	-0.169	1.350	-2.195
H12	0.169	-1.350	-2.195
H13	1.376	0.697	-1.584
H14	-1.376	-0.697	-1.584

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2476	2.5256	2.5256	3.6922	3.6922	2.9318	2.9318	2.8290	2.8290	4.6012	4.6012	4.0871	4.0871
C2	1.2476		1.5803	1.5803	2.4871	2.4871	2.1988	2.1988	2.2297	2.2297	3.4293	3.4293	2.9694	2.9694
C3	2.5256	1.5803		2.5529	1.5572	2.4786	1.1051	3.1860	1.1028	3.3940	2.2238	3.4404	2.1925	2.8925
C4	2.5256	1.5803	2.5529		2.4786	1.5572	3.1860	1.1051	3.3940	1.1028	3.4404	2.2238	2.8925	2.1925
C5	3.6922	2.4871	1.5572	2.4786		1.5663	2.2083	2.9702	2.2361	3.4253	1.1022	2.2253	1.1030	2.1983
C6	3.6922	2.4871	2.4786	1.5572	1.5663		2.9702	2.2083	3.4253	2.2361	2.2253	1.1022	2.1983	1.1030
H7	2.9318	2.1988	1.1051	3.1860	2.2083	2.9702		4.0270	1.7846	3.7867	2.4443	4.0113	3.0785	2.9767
H8	2.9318	2.1988	3.1860	1.1051	2.9702	2.2083	4.0270		3.7867	1.7846	4.0113	2.4443	2.9767	3.0785
H9	2.8290	2.2297	1.1028	3.3940	2.2361	3.4253	1.7846	3.7867		4.2999	2.7953	4.2668	2.4359	3.9554
H10	2.8290	2.2297	3.3940	1.1028	3.4253	2.2361	3.7867	1.7846	4.2999		4.2668	2.7953	3.9554	2.4359
H11	4.6012	3.4293	2.2238	3.4404	1.1022	2.2253	2.4443	4.0113	2.7953	4.2668		2.7204	1.7851	2.4536
H12	4.6012	3.4293	3.4404	2.2238	2.2253	1.1022	4.0113	2.4443	4.2668	2.7953	2.7204		2.4536	1.7851
H13	4.0871	2.9694	2.1925	2.8925	1.1030	2.1983	3.0785	2.9767	2.4359	3.9554	1.7851	2.4536		3.0856
H14	4.0871	2.9694	2.8925	2.1925	2.1983	1.1030	2.9767	3.0785	3.9554	2.4359	2.4536	1.7851	3.0856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.128	O1	C2	C4	126.128
C2	C3	C5	104.871	C2	C3	H7	108.630
C2	C3	H9	111.157	C2	C4	C6	104.871
C2	C4	H8	108.630	C2	C4	H10	111.157
C3	C2	C4	107.744	C3	C5	C6	105.033
C3	C5	H11	112.356	C3	C5	H13	109.832
C4	C6	C5	105.033	C4	C6	H12	112.356
C4	C6	H14	109.832	C5	C3	H7	110.950
C5	C3	H9	113.308	C5	C6	H12	111.830
C5	C6	H14	109.667	C6	C4	H8	110.950
C6	C4	H10	113.308	C6	C5	H11	111.830
C6	C5	H13	109.667	H7	C3	H9	107.855
H8	C4	H10	107.855	H11	C5	H13	108.093
H12	C6	H14	108.093

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/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	-0.183
2	C	0.157
3	C	-0.158
4	C	-0.158
5	C	-0.134
6	C	-0.134
7	H	0.080
8	H	0.080
9	H	0.081
10	H	0.081
11	H	0.073
12	H	0.073
13	H	0.071
14	H	0.071

	x	y	z
x	3.385	0.011	0.000
y	0.011	4.325	0.000
z	0.000	0.000	5.036

<r²>	157.457
(<r²>)^1/2	12.548

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)