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	hartrees
Energy at 0K	-267.949105
Energy at 298.15K	-267.958765
HF Energy	-267.364108
Nuclear repulsion energy	232.301083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3024	8.14
2	A	3159	3016	6.75
3	A	3103	2963	15.88
4	A	3092	2952	5.68
5	A	1680	1604	74.88
6	A	1592	1520	0.74
7	A	1549	1479	0.32
8	A	1402	1339	0.07
9	A	1358	1296	6.79
10	A	1281	1223	0.08
11	A	1206	1152	0.00
12	A	1043	996	1.50
13	A	1021	975	0.07
14	A	892	852	0.46
15	A	821	784	0.02
16	A	709	677	2.16
17	A	571	546	2.42
18	A	240	230	0.04
19	B	3174	3031	28.63
20	B	3160	3017	12.38
21	B	3105	2965	22.20
22	B	3091	2952	6.95
23	B	1585	1513	6.10
24	B	1549	1479	18.05
25	B	1398	1335	0.26
26	B	1360	1299	0.75
27	B	1298	1240	0.18
28	B	1222	1167	0.05
29	B	1121	1070	69.48
30	B	983	939	13.01
31	B	958	915	7.14
32	B	862	823	16.66
33	B	593	566	2.42
34	B	479	457	0.20
35	B	447	427	5.31
36	B	89	85	3.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.177
C2	0.000	0.000	0.932
C3	0.000	1.258	0.022
C4	0.000	-1.258	0.022
C5	0.319	0.714	-1.394
C6	-0.319	-0.714	-1.394
H7	-1.007	1.697	0.046
H8	1.007	-1.697	0.046
H9	0.711	2.000	0.396
H10	-0.711	-2.000	0.396
H11	-0.078	1.349	-2.191
H12	0.078	-1.349	-2.191
H13	1.404	0.625	-1.522
H14	-1.404	-0.625	-1.522

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2444	2.4949	2.4949	3.6557	3.6557	2.9039	2.9039	2.7703	2.7703	4.5720	4.5720	4.0052	4.0052
C2	1.2444		1.5526	1.5526	2.4547	2.4547	2.1630	2.1630	2.1890	2.1890	3.4031	3.4031	2.8956	2.8956
C3	2.4949	1.5526		2.5155	1.5504	2.4487	1.0985	3.1216	1.0935	3.3551	2.2165	3.4202	2.1808	2.8103
C4	2.4949	1.5526	2.5155		2.4487	1.5504	3.1216	1.0985	3.3551	1.0935	3.4202	2.2165	2.8103	2.1808
C5	3.6557	2.4547	1.5504	2.4487		1.5639	2.1904	2.8916	2.2390	3.4104	1.0930	2.2242	1.0961	2.1851
C6	3.6557	2.4547	2.4487	1.5504	1.5639		2.8916	2.1904	3.4104	2.2390	2.2242	1.0930	2.1851	1.0961
H7	2.9039	2.1630	1.0985	3.1216	2.1904	2.8916		3.9462	1.7787	3.7251	2.4473	3.9315	3.0690	2.8295
H8	2.9039	2.1630	3.1216	1.0985	2.8916	2.1904	3.9462		3.7251	1.7787	3.9315	2.4473	2.8295	3.0690
H9	2.7703	2.1890	1.0935	3.3551	2.2390	3.4104	1.7787	3.7251		4.2447	2.7822	4.2786	2.4599	3.8778
H10	2.7703	2.1890	3.3551	1.0935	3.4104	2.2390	3.7251	1.7787	4.2447		4.2786	2.7822	3.8778	2.4599
H11	4.5720	3.4031	2.2165	3.4202	1.0930	2.2242	2.4473	3.9315	2.7822	4.2786		2.7016	1.7796	2.4695
H12	4.5720	3.4031	3.4202	2.2165	2.2242	1.0930	3.9315	2.4473	4.2786	2.7822	2.7016		2.4695	1.7796
H13	4.0052	2.8956	2.1808	2.8103	1.0961	2.1851	3.0690	2.8295	2.4599	3.8778	1.7796	2.4695		3.0727
H14	4.0052	2.8956	2.8103	2.1808	2.1851	1.0961	2.8295	3.0690	3.8778	2.4599	2.4695	1.7796	3.0727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.893	O1	C2	C4	125.893
C2	C3	C5	104.569	C2	C3	H7	108.129
C2	C3	H9	110.433	C2	C4	C6	104.569
C2	C4	H8	108.129	C2	C4	H10	110.433
C3	C2	C4	108.213	C3	C5	C6	103.677
C3	C5	H11	112.822	C3	C5	H13	109.787
C4	C6	C5	103.677	C4	C6	H12	112.822
C4	C6	H14	109.787	C5	C3	H7	110.397
C5	C3	H9	114.637	C5	C6	H12	112.470
C5	C6	H14	109.201	C6	C4	H8	110.397
C6	C4	H10	114.637	C6	C5	H11	112.470
C6	C5	H13	109.201	H7	C3	H9	108.473
H8	C4	H10	108.473	H11	C5	H13	108.763
H12	C6	H14	108.763

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)