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	hartrees
Energy at 0K	-270.056260
Energy at 298.15K	-270.065875
HF Energy	-268.928462
Nuclear repulsion energy	234.631094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3129	3008
2	A	3116	2996
3	A	3052	2935
4	A	3048	2931
5	A	1768	1700
6	A	1518	1460
7	A	1463	1407
8	A	1360	1308
9	A	1315	1265
10	A	1234	1186
11	A	1183	1138
12	A	1049	1009
13	A	967	929
14	A	914	878
15	A	821	789
16	A	711	684
17	A	554	533
18	A	248	239
19	B	3131	3010
20	B	3121	3001
21	B	3056	2939
22	B	3048	2930
23	B	1503	1445
24	B	1463	1407
25	B	1353	1301
26	B	1310	1260
27	B	1257	1209
28	B	1168	1123
29	B	1159	1114
30	B	979	942
31	B	925	890
32	B	853	820
33	B	577	555
34	B	464	446
35	B	443	426
36	B	92	88

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.142
C2	0.000	0.000	0.926
C3	0.000	1.245	0.024
C4	0.000	-1.245	0.024
C5	0.320	0.703	-1.378
C6	-0.320	-0.703	-1.378
H7	-1.016	1.668	0.056
H8	1.016	-1.668	0.056
H9	0.692	2.002	0.408
H10	-0.692	-2.002	0.408
H11	-0.054	1.342	-2.185
H12	0.054	-1.342	-2.185
H13	1.409	0.608	-1.499
H14	-1.409	-0.608	-1.499

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2162	2.4572	2.4572	3.6039	3.6039	2.8578	2.8578	2.7371	2.7371	4.5311	4.5311	3.9517	3.9517
C2	1.2162		1.5375	1.5375	2.4300	2.4300	2.1382	2.1382	2.1802	2.1802	3.3888	3.3888	2.8700	2.8700
C3	2.4572	1.5375		2.4896	1.5364	2.4210	1.1008	3.0853	1.0952	3.3415	2.2118	3.4018	2.1704	2.7815
C4	2.4572	1.5375	2.4896		2.4210	1.5364	3.0853	1.1008	3.3415	1.0952	3.4018	2.2118	2.7815	2.1704
C5	3.6039	2.4300	1.5364	2.4210		1.5453	2.1846	2.8571	2.2393	3.3956	1.0955	2.2144	1.0993	2.1734
C6	3.6039	2.4300	2.4210	1.5364	1.5453		2.8571	2.1846	3.3956	2.2393	2.2144	1.0955	2.1734	1.0993
H7	2.8578	2.1382	1.1008	3.0853	2.1846	2.8571		3.9063	1.7751	3.7009	2.4606	3.9023	3.0695	2.7847
H8	2.8578	2.1382	3.0853	1.1008	2.8571	2.1846	3.9063		3.7009	1.7751	3.9023	2.4606	2.7847	3.0695
H9	2.7371	2.1802	1.0952	3.3415	2.2393	3.3956	1.7751	3.7009		4.2356	2.7783	4.2790	2.4689	3.8550
H10	2.7371	2.1802	3.3415	1.0952	3.3956	2.2393	3.7009	1.7751	4.2356		4.2790	2.7783	3.8550	2.4689
H11	4.5311	3.3888	2.2118	3.4018	1.0955	2.2144	2.4606	3.9023	2.7783	4.2790		2.6854	1.7748	2.4710
H12	4.5311	3.3888	3.4018	2.2118	2.2144	1.0955	3.9023	2.4606	4.2790	2.7783	2.6854		2.4710	1.7748
H13	3.9517	2.8700	2.1704	2.7815	1.0993	2.1734	3.0695	2.7847	2.4689	3.8550	1.7748	2.4710		3.0688
H14	3.9517	2.8700	2.7815	2.1704	2.1734	1.0993	2.7847	3.0695	3.8550	2.4689	2.4710	1.7748	3.0688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.939	O1	C2	C4	125.939
C2	C3	C5	104.473	C2	C3	H7	107.115
C2	C3	H9	110.690	C2	C4	C6	104.473
C2	C4	H8	107.115	C2	C4	H10	110.690
C3	C2	C4	108.122	C3	C5	C6	103.553
C3	C5	H11	113.300	C3	C5	H13	109.749
C4	C6	C5	103.553	C4	C6	H12	113.300
C4	C6	H14	109.749	C5	C3	H7	110.786
C5	C3	H9	115.601	C5	C6	H12	112.865
C5	C6	H14	109.374	C6	C4	H8	110.786
C6	C4	H10	115.601	C6	C5	H11	112.865
C6	C5	H13	109.374	H7	C3	H9	107.870
H8	C4	H10	107.870	H11	C5	H13	107.918
H12	C6	H14	107.918

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP4=FULL/6-311G**

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: MP4=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)