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	hartrees
Energy at 0K	-268.781136
Energy at 298.15K	-268.790806
HF Energy	-268.781136
Nuclear repulsion energy	234.384291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3032	6.00
2	A	3153	3026	10.44
3	A	3087	2963	15.84
4	A	3071	2947	5.27
5	A	1808	1735	148.82
6	A	1549	1487	3.70
7	A	1493	1433	0.51
8	A	1373	1318	0.05
9	A	1337	1283	9.52
10	A	1261	1211	0.11
11	A	1192	1144	0.02
12	A	1062	1020	0.97
13	A	1006	966	0.67
14	A	915	879	0.93
15	A	821	788	0.03
16	A	718	689	0.91
17	A	567	544	5.67
18	A	243	233	0.07
19	B	3164	3037	18.31
20	B	3155	3028	11.73
21	B	3092	2968	25.10
22	B	3070	2946	2.58
23	B	1540	1478	10.38
24	B	1493	1433	31.15
25	B	1373	1318	0.23
26	B	1341	1287	1.77
27	B	1289	1237	0.35
28	B	1215	1166	0.26
29	B	1142	1096	85.83
30	B	988	948	21.75
31	B	954	915	1.09
32	B	864	829	19.09
33	B	593	569	2.94
34	B	478	459	0.72
35	B	451	433	6.40
36	B	101	97	4.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.152
C2	0.000	0.000	0.927
C3	0.000	1.241	0.023
C4	0.000	-1.241	0.023
C5	0.321	0.705	-1.382
C6	-0.321	-0.705	-1.382
H7	-1.016	1.664	0.046
H8	1.016	-1.664	0.046
H9	0.692	1.998	0.402
H10	-0.692	-1.998	0.402
H11	-0.067	1.344	-2.180
H12	0.067	-1.344	-2.180
H13	1.407	0.610	-1.504
H14	-1.407	-0.610	-1.504

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2251	2.4646	2.4646	3.6180	3.6180	2.8699	2.8699	2.7448	2.7448	4.5363	4.5363	3.9653	3.9653
C2	1.2251		1.5354	1.5354	2.4355	2.4355	2.1394	2.1394	2.1785	2.1785	3.3859	3.3859	2.8748	2.8748
C3	2.4646	1.5354		2.4817	1.5370	2.4215	1.1005	3.0775	1.0935	3.3333	2.2062	3.3965	2.1704	2.7816
C4	2.4646	1.5354	2.4817		2.4215	1.5370	3.0775	1.1005	3.3333	1.0935	3.3965	2.2062	2.7816	2.1704
C5	3.6180	2.4355	1.5370	2.4215		1.5498	2.1782	2.8525	2.2337	3.3933	1.0932	2.2136	1.0974	2.1750
C6	3.6180	2.4355	2.4215	1.5370	1.5498		2.8525	2.1782	3.3933	2.2337	2.2136	1.0932	2.1750	1.0974
H7	2.8699	2.1394	1.1005	3.0775	2.1782	2.8525		3.8992	1.7761	3.6932	2.4408	3.8956	3.0636	2.7800
H8	2.8699	2.1394	3.0775	1.1005	2.8525	2.1782	3.8992		3.6932	1.7761	3.8956	2.4408	2.7800	3.0636
H9	2.7448	2.1785	1.0935	3.3333	2.2337	3.3933	1.7761	3.6932		4.2285	2.7695	4.2686	2.4640	3.8523
H10	2.7448	2.1785	3.3333	1.0935	3.3933	2.2337	3.6932	1.7761	4.2285		4.2686	2.7695	3.8523	2.4640
H11	4.5363	3.3859	2.2062	3.3965	1.0932	2.2136	2.4408	3.8956	2.7695	4.2686		2.6908	1.7801	2.4633
H12	4.5363	3.3859	3.3965	2.2062	2.2136	1.0932	3.8956	2.4408	4.2686	2.7695	2.6908		2.4633	1.7801
H13	3.9653	2.8748	2.1704	2.7816	1.0974	2.1750	3.0636	2.7800	2.4640	3.8523	1.7801	2.4633		3.0671
H14	3.9653	2.8748	2.7816	2.1704	2.1750	1.0974	2.7800	3.0636	3.8523	2.4640	2.4633	1.7801	3.0671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.086	O1	C2	C4	126.086
C2	C3	C5	104.876	C2	C3	H7	107.357
C2	C3	H9	110.802	C2	C4	C6	104.876
C2	C4	H8	107.357	C2	C4	H10	110.802
C3	C2	C4	107.827	C3	C5	C6	103.338
C3	C5	H11	112.933	C3	C5	H13	109.824
C4	C6	C5	103.338	C4	C6	H12	112.933
C4	C6	H14	109.824	C5	C3	H7	110.245
C5	C3	H9	115.198	C5	C6	H12	112.615
C5	C6	H14	109.300	C6	C4	H8	110.245
C6	C4	H10	115.198	C6	C5	H11	112.615
C6	C5	H13	109.300	H7	C3	H9	108.098
H8	C4	H10	108.098	H11	C5	H13	108.705
H12	C6	H14	108.705

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBE1PBE/3-21G*

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	-0.461
2	C	0.465
3	C	-0.525
4	C	-0.525
5	C	-0.449
6	C	-0.449
7	H	0.259
8	H	0.259
9	H	0.255
10	H	0.255
11	H	0.229
12	H	0.229
13	H	0.229
14	H	0.229

	x	y	z
x	5.958	0.027	0.000
y	0.027	7.252	0.000
z	0.000	0.000	7.944

<r²>	153.734
(<r²>)^1/2	12.399

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)