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	hartrees
Energy at 0K	-270.300301
Energy at 298.15K	-270.309952
HF Energy	-270.005167
Nuclear repulsion energy	235.208846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3163	5.95
2	A	3150	3150	19.01
3	A	3089	3089	22.95
4	A	3083	3083	4.54
5	A	1829	1829	182.61
6	A	1545	1545	0.66
7	A	1487	1487	0.03
8	A	1372	1372	0.64
9	A	1332	1332	0.78
10	A	1245	1245	0.01
11	A	1196	1196	0.30
12	A	1052	1052	0.66
13	A	980	980	0.14
14	A	914	914	0.24
15	A	826	826	0.79
16	A	721	721	1.29
17	A	570	570	4.48
18	A	240	240	0.07
19	B	3164	3164	28.54
20	B	3156	3156	26.65
21	B	3094	3094	36.39
22	B	3083	3083	7.47
23	B	1531	1531	3.90
24	B	1488	1488	15.76
25	B	1369	1369	4.00
26	B	1323	1323	6.91
27	B	1274	1274	2.25
28	B	1184	1184	17.79
29	B	1176	1176	56.36
30	B	986	986	9.29
31	B	940	940	0.72
32	B	861	861	9.50
33	B	589	589	2.44
34	B	471	471	4.49
35	B	452	452	4.23
36	B	102	102	4.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.137
C2	0.000	0.000	0.922
C3	0.000	1.241	0.027
C4	0.000	-1.241	0.027
C5	0.306	0.708	-1.377
C6	-0.306	-0.708	-1.377
H7	-1.005	1.675	0.073
H8	1.005	-1.675	0.073
H9	0.693	1.993	0.406
H10	-0.693	-1.993	0.406
H11	-0.090	1.338	-2.174
H12	0.090	-1.338	-2.174
H13	1.388	0.640	-1.521
H14	-1.388	-0.640	-1.521

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2147	2.4479	2.4479	3.5974	3.5974	2.8418	2.8418	2.7292	2.7292	4.5144	4.5144	3.9641	3.9641
C2	1.2147		1.5304	1.5304	2.4249	2.4249	2.1300	2.1300	2.1722	2.1722	3.3739	3.3739	2.8816	2.8816
C3	2.4479	1.5304		2.4829	1.5329	2.4218	1.0956	3.0851	1.0902	3.3293	2.2047	3.3923	2.1644	2.8038
C4	2.4479	1.5304	2.4829		2.4218	1.5329	3.0851	1.0956	3.3293	1.0902	3.3923	2.2047	2.8038	2.1644
C5	3.5974	2.4249	1.5329	2.4218		1.5424	2.1808	2.8756	2.2313	3.3867	1.0904	2.2066	1.0939	2.1695
C6	3.5974	2.4249	2.4218	1.5329	1.5424		2.8756	2.1808	3.3867	2.2313	2.2066	1.0904	2.1695	1.0939
H7	2.8418	2.1300	1.0956	3.0851	2.1808	2.8756		3.9068	1.7597	3.6960	2.4491	3.9149	3.0560	2.8362
H8	2.8418	2.1300	3.0851	1.0956	2.8756	2.1808	3.9068		3.6960	1.7597	3.9149	2.4491	2.8362	3.0560
H9	2.7292	2.1722	1.0902	3.3293	2.2313	3.3867	1.7597	3.6960		4.2199	2.7738	4.2561	2.4545	3.8695
H10	2.7292	2.1722	3.3293	1.0902	3.3867	2.2313	3.6960	1.7597	4.2199		4.2561	2.7738	3.8695	2.4545
H11	4.5144	3.3739	2.2047	3.3923	1.0904	2.2066	2.4491	3.9149	2.7738	4.2561		2.6830	1.7603	2.4546
H12	4.5144	3.3739	3.3923	2.2047	2.2066	1.0904	3.9149	2.4491	4.2561	2.7738	2.6830		2.4546	1.7603
H13	3.9641	2.8816	2.1644	2.8038	1.0939	2.1695	3.0560	2.8362	2.4545	3.8695	1.7603	2.4546		3.0569
H14	3.9641	2.8816	2.8038	2.1644	2.1695	1.0939	2.8362	3.0560	3.8695	2.4545	2.4546	1.7603	3.0569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.788	O1	C2	C4	125.788
C2	C3	C5	104.673	C2	C3	H7	107.249
C2	C3	H9	110.854	C2	C4	C6	104.673
C2	C4	H8	107.249	C2	C4	H10	110.854
C3	C2	C4	108.424	C3	C5	C6	103.908
C3	C5	H11	113.299	C3	C5	H13	109.848
C4	C6	C5	103.908	C4	C6	H12	113.299
C4	C6	H14	109.848	C5	C3	H7	111.045
C5	C3	H9	115.534	C5	C6	H12	112.763
C5	C6	H14	109.586	C6	C4	H8	111.045
C6	C4	H10	115.534	C6	C5	H11	112.763
C6	C5	H13	109.586	H7	C3	H9	107.233
H8	C4	H10	107.233	H11	C5	H13	107.402
H12	C6	H14	107.402

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)