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	hartrees
Energy at 0K	-268.747028
Energy at 298.15K	-268.757016
HF Energy	-268.747028
Nuclear repulsion energy	235.802225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	2959	4.41
2	A	3266	2949	28.01
3	A	3202	2891	25.09
4	A	3201	2890	6.55
5	A	1931	1744	241.66
6	A	1665	1504	2.06
7	A	1616	1459	0.63
8	A	1491	1346	0.00
9	A	1456	1315	0.41
10	A	1354	1223	0.28
11	A	1304	1177	1.89
12	A	1127	1018	0.35
13	A	1095	989	0.20
14	A	959	866	0.62
15	A	896	809	0.01
16	A	794	717	0.06
17	A	632	570	7.90
18	A	227	205	0.02
19	B	3280	2962	39.84
20	B	3269	2951	32.18
21	B	3206	2895	44.20
22	B	3199	2888	10.19
23	B	1656	1495	6.54
24	B	1616	1459	25.46
25	B	1500	1354	1.71
26	B	1455	1313	1.42
27	B	1396	1261	0.68
28	B	1316	1189	1.29
29	B	1293	1167	76.31
30	B	1059	956	13.75
31	B	1028	928	5.29
32	B	928	838	6.36
33	B	651	588	3.47
34	B	511	461	6.66
35	B	492	444	11.39
36	B	104	94	8.04

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.127
C2	0.000	0.000	0.913
C3	0.000	1.239	0.039
C4	0.000	-1.239	0.039
C5	0.282	0.720	-1.379
C6	-0.282	-0.720	-1.379
H7	-0.983	1.699	0.102
H8	0.983	-1.699	0.102
H9	0.716	1.964	0.402
H10	-0.716	-1.964	0.402
H11	-0.163	1.337	-2.148
H12	0.163	-1.337	-2.148
H13	1.352	0.695	-1.562
H14	-1.352	-0.695	-1.562

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2147	2.4282	2.4282	3.5908	3.5908	2.8207	2.8207	2.7102	2.7102	4.4822	4.4822	3.9906	3.9906
C2	1.2147		1.5159	1.5159	2.4187	2.4187	2.1239	2.1239	2.1517	2.1517	3.3436	3.3436	2.9045	2.9045
C3	2.4282	1.5159		2.4775	1.5364	2.4343	1.0870	3.0987	1.0817	3.3017	2.1949	3.3827	2.1649	2.8517
C4	2.4282	1.5159	2.4775		2.4343	1.5364	3.0987	1.0870	3.3017	1.0817	3.3827	2.1949	2.8517	2.1649
C5	3.5908	2.4187	1.5364	2.4343		1.5459	2.1802	2.9215	2.2158	3.3720	1.0816	2.1986	1.0854	2.1693
C6	3.5908	2.4187	2.4343	1.5364	1.5459		2.9215	2.1802	3.3720	2.2158	2.1986	1.0816	2.1693	1.0854
H7	2.8207	2.1239	1.0870	3.0987	2.1802	2.9215		3.9260	1.7449	3.6852	2.4214	3.9486	3.0376	2.9394
H8	2.8207	2.1239	3.0987	1.0870	2.9215	2.1802	3.9260		3.6852	1.7449	3.9486	2.4214	2.9394	3.0376
H9	2.7102	2.1517	1.0817	3.3017	2.2158	3.3720	1.7449	3.6852		4.1805	2.7690	4.2075	2.4234	3.8995
H10	2.7102	2.1517	3.3017	1.0817	3.3720	2.2158	3.6852	1.7449	4.1805		4.2075	2.7690	3.8995	2.4234
H11	4.4822	3.3436	2.1949	3.3827	1.0816	2.1986	2.4214	3.9486	2.7690	4.2075		2.6937	1.7461	2.4262
H12	4.4822	3.3436	3.3827	2.1949	2.1986	1.0816	3.9486	2.4214	4.2075	2.7690	2.6937		2.4262	1.7461
H13	3.9906	2.9045	2.1649	2.8517	1.0854	2.1693	3.0376	2.9394	2.4234	3.8995	1.7461	2.4262		3.0404
H14	3.9906	2.9045	2.8517	2.1649	2.1693	1.0854	2.9394	3.0376	3.8995	2.4234	2.4262	1.7461	3.0404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.194	O1	C2	C4	125.194
C2	C3	C5	104.824	C2	C3	H7	108.239
C2	C3	H9	110.747	C2	C4	C6	104.824
C2	C4	H8	108.239	C2	C4	H10	110.747
C3	C2	C4	109.611	C3	C5	C6	104.329
C3	C5	H11	112.783	C3	C5	H13	110.134
C4	C6	C5	104.329	C4	C6	H12	112.783
C4	C6	H14	110.134	C5	C3	H7	111.262
C5	C3	H9	114.512	C5	C6	H12	112.400
C5	C6	H14	109.825	C6	C4	H8	111.262
C6	C4	H10	114.512	C6	C5	H11	112.400
C6	C5	H13	109.825	H7	C3	H9	107.142
H8	C4	H10	107.142	H11	C5	H13	107.371
H12	C6	H14	107.371

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/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	-0.547
2	C	0.491
3	C	-0.401
4	C	-0.401
5	C	-0.329
6	C	-0.329
7	H	0.205
8	H	0.205
9	H	0.209
10	H	0.209
11	H	0.174
12	H	0.174
13	H	0.170
14	H	0.170

	x	y	z
x	6.084	0.022	0.000
y	0.022	7.108	0.000
z	0.000	0.000	8.153

<r²>	153.326
(<r²>)^1/2	12.382

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)