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	hartrees
Energy at 0K	-269.319483
Energy at 298.15K	-269.329155
HF Energy	-268.741561
Nuclear repulsion energy	231.991950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3001	7.78
2	A	3127	2992	13.49
3	A	3069	2937	20.40
4	A	3063	2931	9.67
5	A	1664	1592	86.28
6	A	1576	1508	0.87
7	A	1538	1472	0.05
8	A	1393	1332	0.10
9	A	1356	1297	2.40
10	A	1266	1211	0.21
11	A	1209	1157	0.13
12	A	1067	1021	0.97
13	A	1014	970	0.23
14	A	907	868	0.43
15	A	841	805	0.11
16	A	744	712	1.76
17	A	589	564	2.98
18	A	213	204	0.03
19	B	3143	3008	44.00
20	B	3130	2995	17.53
21	B	3070	2938	30.42
22	B	3062	2930	11.08
23	B	1569	1501	4.89
24	B	1538	1472	17.28
25	B	1395	1335	2.23
26	B	1345	1287	1.47
27	B	1295	1239	0.39
28	B	1208	1156	0.34
29	B	1187	1136	74.10
30	B	997	954	13.49
31	B	964	923	2.20
32	B	869	831	8.14
33	B	605	579	2.09
34	B	472	452	2.28
35	B	455	436	6.43
36	B	93	89	5.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.176
C2	0.000	0.000	0.919
C3	0.000	1.258	0.032
C4	0.000	-1.258	0.032
C5	0.288	0.727	-1.398
C6	-0.288	-0.727	-1.398
H7	-0.995	1.731	0.090
H8	0.995	-1.731	0.090
H9	0.732	1.988	0.403
H10	-0.732	-1.988	0.403
H11	-0.158	1.351	-2.183
H12	0.158	-1.351	-2.183
H13	1.374	0.695	-1.576
H14	-1.374	-0.695	-1.576

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2572	2.4862	2.4862	3.6584	3.6584	2.8876	2.8876	2.7630	2.7630	4.5665	4.5665	4.0554	4.0554
C2	1.2572		1.5395	1.5395	2.4450	2.4450	2.1617	2.1617	2.1806	2.1806	3.3871	3.3871	2.9315	2.9315
C3	2.4862	1.5395		2.5165	1.5522	2.4631	1.1029	3.1510	1.0982	3.3484	2.2225	3.4262	2.1887	2.8785
C4	2.4862	1.5395	2.5165		2.4631	1.5522	3.1510	1.1029	3.3484	1.0982	3.4262	2.2225	2.8785	2.1887
C5	3.6584	2.4450	1.5522	2.4631		1.5635	2.2063	2.9585	2.2426	3.4135	1.0978	2.2250	1.1011	2.1944
C6	3.6584	2.4450	2.4631	1.5522	1.5635		2.9585	2.2063	3.4135	2.2426	2.2250	1.0978	2.1944	1.1011
H7	2.8876	2.1617	1.1029	3.1510	2.2063	2.9585		3.9929	1.7737	3.7414	2.4519	3.9992	3.0758	2.9666
H8	2.8876	2.1617	3.1510	1.1029	2.9585	2.2063	3.9929		3.7414	1.7737	3.9992	2.4519	2.9666	3.0758
H9	2.7630	2.1806	1.0982	3.3484	2.2426	3.4135	1.7737	3.7414		4.2372	2.8077	4.2621	2.4492	3.9429
H10	2.7630	2.1806	3.3484	1.0982	3.4135	2.2426	3.7414	1.7737	4.2372		4.2621	2.8077	3.9429	2.4492
H11	4.5665	3.3871	2.2225	3.4262	1.0978	2.2250	2.4519	3.9992	2.8077	4.2621		2.7204	1.7740	2.4564
H12	4.5665	3.3871	3.4262	2.2225	2.2250	1.0978	3.9992	2.4519	4.2621	2.8077	2.7204		2.4564	1.7740
H13	4.0554	2.9315	2.1887	2.8785	1.1011	2.1944	3.0758	2.9666	2.4492	3.9429	1.7740	2.4564		3.0798
H14	4.0554	2.9315	2.8785	2.1887	2.1944	1.1011	2.9666	3.0758	3.9429	2.4492	2.4564	1.7740	3.0798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.184	O1	C2	C4	125.184
C2	C3	C5	104.524	C2	C3	H7	108.665
C2	C3	H9	110.403	C2	C4	C6	104.524
C2	C4	H8	108.665	C2	C4	H10	110.403
C3	C2	C4	109.633	C3	C5	C6	104.471
C3	C5	H11	112.875	C3	C5	H13	109.989
C4	C6	C5	104.471	C4	C6	H12	112.875
C4	C6	H14	109.989	C5	C3	H7	111.268
C5	C3	H9	114.498	C5	C6	H12	112.271
C5	C6	H14	109.661	C6	C4	H8	111.268
C6	C4	H10	114.498	C6	C5	H11	112.271
C6	C5	H13	109.661	H7	C3	H9	107.378
H8	C4	H10	107.378	H11	C5	H13	107.556
H12	C6	H14	107.556

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)