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	hartrees
Energy at 0K	-270.226103
Energy at 298.15K	-270.235528
HF Energy	-270.226103
Nuclear repulsion energy	233.794735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3008	7.04
2	A	3047	2997	20.55
3	A	2986	2937	22.63
4	A	2975	2926	5.59
5	A	1788	1759	194.77
6	A	1486	1461	1.25
7	A	1425	1402	0.18
8	A	1312	1290	0.67
9	A	1274	1253	1.49
10	A	1192	1172	0.02
11	A	1144	1126	0.09
12	A	1022	1005	0.83
13	A	938	923	0.35
14	A	889	875	0.38
15	A	793	780	1.09
16	A	692	681	1.38
17	A	547	538	5.17
18	A	228	224	0.10
19	B	3059	3009	24.18
20	B	3052	3002	26.97
21	B	2992	2943	37.60
22	B	2974	2925	5.73
23	B	1472	1448	4.88
24	B	1426	1402	18.45
25	B	1309	1288	4.10
26	B	1265	1244	5.26
27	B	1221	1201	2.90
28	B	1135	1116	4.45
29	B	1121	1103	80.33
30	B	958	942	10.62
31	B	902	887	0.80
32	B	825	811	13.08
33	B	568	559	2.62
34	B	455	447	3.25
35	B	434	427	2.76
36	B	96	94	4.71

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.150
C2	0.000	0.000	0.930
C3	0.000	1.246	0.026
C4	0.000	-1.246	0.026
C5	0.304	0.713	-1.384
C6	-0.304	-0.713	-1.384
H7	-1.017	1.683	0.076
H8	1.017	-1.683	0.076
H9	0.695	2.011	0.408
H10	-0.695	-2.011	0.408
H11	-0.101	1.348	-2.189
H12	0.101	-1.348	-2.189
H13	1.398	0.651	-1.534
H14	-1.398	-0.651	-1.534

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2205	2.4627	2.4627	3.6185	3.6185	2.8585	2.8585	2.7500	2.7500	4.5452	4.5452	3.9940	3.9940
C2	1.2205		1.5391	1.5391	2.4404	2.4404	2.1441	2.1441	2.1908	2.1908	3.3993	3.3993	2.9066	2.9066
C3	2.4627	1.5391		2.4913	1.5378	2.4322	1.1083	3.1010	1.1021	3.3519	2.2198	3.4121	2.1773	2.8255
C4	2.4627	1.5391	2.4913		2.4322	1.5378	3.1010	1.1083	3.3519	1.1021	3.4121	2.2198	2.8255	2.1773
C5	3.6185	2.4404	1.5378	2.4322		1.5492	2.1952	2.8953	2.2477	3.4101	1.1023	2.2212	1.1059	2.1852
C6	3.6185	2.4404	2.4322	1.5378	1.5492		2.8953	2.1952	3.4101	2.2477	2.2212	1.1023	2.1852	1.1059
H7	2.8585	2.1441	1.1083	3.1010	2.1952	2.8953		3.9335	1.7739	3.7236	2.4664	3.9458	3.0804	2.8612
H8	2.8585	2.1441	3.1010	1.1083	2.8953	2.1952	3.9335		3.7236	1.7739	3.9458	2.4664	2.8612	3.0804
H9	2.7500	2.1908	1.1021	3.3519	2.2477	3.4101	1.7739	3.7236		4.2555	2.7965	4.2873	2.4734	3.9033
H10	2.7500	2.1908	3.3519	1.1021	3.4101	2.2477	3.7236	1.7739	4.2555		4.2873	2.7965	3.9033	2.4734
H11	4.5452	3.3993	2.2198	3.4121	1.1023	2.2212	2.4664	3.9458	2.7965	4.2873		2.7029	1.7779	2.4705
H12	4.5452	3.3993	3.4121	2.2198	2.2212	1.1023	3.9458	2.4664	4.2873	2.7965	2.7029		2.4705	1.7779
H13	3.9940	2.9066	2.1773	2.8255	1.1059	2.1852	3.0804	2.8612	2.4734	3.9033	1.7779	2.4705		3.0833
H14	3.9940	2.9066	2.8255	2.1773	2.1852	1.1059	2.8612	3.0804	3.9033	2.4734	2.4705	1.7779	3.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.969	O1	C2	C4	125.969
C2	C3	C5	104.958	C2	C3	H7	107.047
C2	C3	H9	111.006	C2	C4	C6	104.958
C2	C4	H8	107.047	C2	C4	H10	111.006
C3	C2	C4	108.061	C3	C5	C6	103.975
C3	C5	H11	113.422	C3	C5	H13	109.812
C4	C6	C5	103.975	C4	C6	H12	113.422
C4	C6	H14	109.812	C5	C3	H7	111.072
C5	C3	H9	115.749	C5	C6	H12	112.712
C5	C6	H14	109.645	C6	C4	H8	111.072
C6	C4	H10	115.749	C6	C5	H11	112.712
C6	C5	H13	109.645	H7	C3	H9	106.745
H8	C4	H10	106.745	H11	C5	H13	107.248
H12	C6	H14	107.248

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/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	-0.415
2	C	0.419
3	C	-0.379
4	C	-0.379
5	C	-0.313
6	C	-0.313
7	H	0.186
8	H	0.186
9	H	0.184
10	H	0.184
11	H	0.159
12	H	0.159
13	H	0.160
14	H	0.160

	x	y	z
x	6.522	0.043	0.000
y	0.043	8.100	0.000
z	0.000	0.000	8.758

<r²>	154.336
(<r²>)^1/2	12.423

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)