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	hartrees
Energy at 0K	-270.588021
Energy at 298.15K	-270.597738
HF Energy	-270.588021
Nuclear repulsion energy	236.291362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	2999	8.29
2	A	3127	2992	18.28
3	A	3064	2931	25.15
4	A	3060	2927	0.86
5	A	1856	1776	275.84
6	A	1523	1457	2.13
7	A	1464	1401	0.03
8	A	1352	1294	0.17
9	A	1319	1262	1.43
10	A	1230	1176	0.11
11	A	1185	1134	0.54
12	A	1049	1003	0.68
13	A	978	935	0.10
14	A	911	872	0.46
15	A	823	787	1.70
16	A	724	692	1.42
17	A	578	553	5.36
18	A	238	227	0.11
19	B	3138	3002	28.55
20	B	3130	2994	22.55
21	B	3069	2936	38.57
22	B	3060	2927	6.05
23	B	1509	1444	5.65
24	B	1464	1401	22.73
25	B	1348	1289	1.30
26	B	1309	1252	9.37
27	B	1273	1218	1.72
28	B	1184	1133	6.17
29	B	1171	1120	63.81
30	B	983	941	9.12
31	B	934	894	0.95
32	B	855	818	9.45
33	B	593	568	2.46
34	B	483	462	3.75
35	B	462	442	5.40
36	B	111	106	5.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.121
C2	0.000	0.000	0.922
C3	0.000	1.236	0.031
C4	0.000	-1.236	0.031
C5	0.299	0.708	-1.373
C6	-0.299	-0.708	-1.373
H7	-1.001	1.672	0.083
H8	1.001	-1.672	0.083
H9	0.699	1.981	0.405
H10	-0.699	-1.981	0.405
H11	-0.111	1.336	-2.162
H12	0.111	-1.336	-2.162
H13	1.378	0.650	-1.526
H14	-1.378	-0.650	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1989	2.4287	2.4287	3.5778	3.5778	2.8195	2.8195	2.7125	2.7125	4.4877	4.4877	3.9528	3.9528
C2	1.1989		1.5242	1.5242	2.4206	2.4206	2.1215	2.1215	2.1634	2.1634	3.3626	3.3626	2.8839	2.8839
C3	2.4287	1.5242		2.4724	1.5293	2.4166	1.0931	3.0758	1.0878	3.3134	2.1974	3.3813	2.1602	2.8074
C4	2.4287	1.5242	2.4724		2.4166	1.5293	3.0758	1.0931	3.3134	1.0878	3.3813	2.1974	2.8074	2.1602
C5	3.5778	2.4206	1.5293	2.4166		1.5372	2.1772	2.8770	2.2229	3.3746	1.0881	2.1987	1.0916	2.1637
C6	3.5778	2.4206	2.4166	1.5293	1.5372		2.8770	2.1772	3.3746	2.2229	2.1987	1.0881	2.1637	1.0916
H7	2.8195	2.1215	1.0931	3.0758	2.1772	2.8770		3.8971	1.7580	3.6790	2.4383	3.9142	3.0489	2.8501
H8	2.8195	2.1215	3.0758	1.0931	2.8770	2.1772	3.8971		3.6790	1.7580	3.9142	2.4383	2.8501	3.0489
H9	2.7125	2.1634	1.0878	3.3134	2.2229	3.3746	1.7580	3.6790		4.2012	2.7677	4.2347	2.4415	3.8687
H10	2.7125	2.1634	3.3134	1.0878	3.3746	2.2229	3.6790	1.7580	4.2012		4.2347	2.7677	3.8687	2.4415
H11	4.4877	3.3626	2.1974	3.3813	1.0881	2.1987	2.4383	3.9142	2.7677	4.2347		2.6806	1.7584	2.4401
H12	4.4877	3.3626	3.3813	2.1974	2.1987	1.0881	3.9142	2.4383	4.2347	2.7677	2.6806		2.4401	1.7584
H13	3.9528	2.8839	2.1602	2.8074	1.0916	2.1637	3.0489	2.8501	2.4415	3.8687	1.7584	2.4401		3.0479
H14	3.9528	2.8839	2.8074	2.1602	2.1637	1.0916	2.8501	3.0489	3.8687	2.4415	2.4401	1.7584	3.0479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.802	O1	C2	C4	125.802
C2	C3	C5	104.883	C2	C3	H7	107.148
C2	C3	H9	110.725	C2	C4	C6	104.883
C2	C4	H8	107.148	C2	C4	H10	110.725
C3	C2	C4	108.396	C3	C5	C6	104.010
C3	C5	H11	113.101	C3	C5	H13	109.894
C4	C6	C5	104.010	C4	C6	H12	113.101
C4	C6	H14	109.894	C5	C3	H7	111.153
C5	C3	H9	115.251	C5	C6	H12	112.634
C5	C6	H14	109.622	C6	C4	H8	111.153
C6	C4	H10	115.251	C6	C5	H11	112.634
C6	C5	H13	109.622	H7	C3	H9	107.427
H8	C4	H10	107.427	H11	C5	H13	107.548
H12	C6	H14	107.548

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.872
2	C	0.678
3	C	-0.414
4	C	-0.414
5	C	-0.473
6	C	-0.473
7	H	0.224
8	H	0.224
9	H	0.280
10	H	0.280
11	H	0.270
12	H	0.270
13	H	0.210
14	H	0.210

	x	y	z
x	7.428	0.092	0.000
y	0.092	9.231	0.000
z	0.000	0.000	10.009

<r²>	151.996
(<r²>)^1/2	12.329

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)