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	hartrees
Energy at 0K	-265.871781
Energy at 298.15K	-265.881199
HF Energy	-265.539931
Nuclear repulsion energy	229.499583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3075	0.92
2	A	3516	3066
3	A	3413	2976	3.22
4	A	3400	2965	2.47
5	A	1787	1558	16.94
6	A	1726	1504	0.28
7	A	1693	1476	0.21
8	A	1527	1331	3.29
9	A	1478	1289	0.22
10	A	1372	1197	0.37
11	A	1325	1155	0.14
12	A	1170	1020	0.56
13	A	1102	961	0.03
14	A	1002	873	0.00
15	A	888	774	0.00
16	A	798	696	1.48
17	A	602	524	0.02
18	A	220	192	0.00
19	B	3533	3080	7.10
20	B	3517	3066	1.55
21	B	3411	2974	3.96
22	B	3399	2964	0.80
23	B	1714	1494	0.04
24	B	1694	1477	1.43
25	B	1514	1320	6.21
26	B	1457	1270	1.32
27	B	1398	1219	0.15
28	B	1272	1109	1.28
29	B	1249	1089	54.36
30	B	1085	946	5.62
31	B	1032	900	0.47
32	B	921	803	3.97
33	B	618	539	1.70
34	B	468	408	5.44
35	B	455	396	0.89
36	B	88	77	1.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.208
C2	0.000	0.000	0.950
C3	0.000	1.279	0.021
C4	0.000	-1.279	0.021
C5	0.295	0.727	-1.408
C6	-0.295	-0.727	-1.408
H7	-0.999	1.756	0.062
H8	0.999	-1.756	0.062
H9	0.744	2.023	0.361
H10	-0.744	-2.023	0.361
H11	-0.151	1.353	-2.202
H12	0.151	-1.353	-2.202
H13	1.387	0.685	-1.578
H14	-1.387	-0.685	-1.578

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2580	2.5332	2.5332	3.7003	3.7003	2.9469	2.9469	2.8382	2.8382	4.6157	4.6157	4.0894	4.0894
C2	1.2580		1.5807	1.5807	2.4852	2.4852	2.2063	2.2063	2.2343	2.2343	3.4338	3.4338	2.9633	2.9633
C3	2.5332	1.5807		2.5585	1.5608	2.4809	1.1072	3.1952	1.1055	3.4019	2.2301	3.4493	2.1984	2.8877
C4	2.5332	1.5807	2.5585		2.4809	1.5608	3.1952	1.1072	3.4019	1.1055	3.4493	2.2301	2.8877	2.1984
C5	3.7003	2.4852	1.5608	2.4809		1.5683	2.2119	2.9698	2.2391	3.4309	1.1051	2.2310	1.1060	2.2019
C6	3.7003	2.4852	2.4809	1.5608	1.5683		2.9698	2.2119	3.4309	2.2391	2.2310	1.1051	2.2019	1.1060
H7	2.9469	2.2063	1.1072	3.1952	2.2119	2.9698		4.0395	1.7883	3.7989	2.4511	4.0142	3.0861	2.9659
H8	2.9469	2.2063	3.1952	1.1072	2.9698	2.2119	4.0395		3.7989	1.7883	4.0142	2.4511	2.9659	3.0861
H9	2.8382	2.2343	1.1055	3.4019	2.2391	3.4309	1.7883	3.7989		4.3108	2.7967	4.2805	2.4417	3.9539
H10	2.8382	2.2343	3.4019	1.1055	3.4309	2.2391	3.7989	1.7883	4.3108		4.2805	2.7967	3.9539	2.4417
H11	4.6157	3.4338	2.2301	3.4493	1.1051	2.2310	2.4511	4.0142	2.7967	4.2805		2.7233	1.7891	2.4642
H12	4.6157	3.4338	3.4493	2.2301	2.2310	1.1051	4.0142	2.4511	4.2805	2.7967	2.7233		2.4642	1.7891
H13	4.0894	2.9633	2.1984	2.8877	1.1060	2.2019	3.0861	2.9659	2.4417	3.9539	1.7891	2.4642		3.0934
H14	4.0894	2.9633	2.8877	2.1984	2.2019	1.1060	2.9659	3.0861	3.9539	2.4417	2.4642	1.7891	3.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.973	O1	C2	C4	125.973
C2	C3	C5	104.573	C2	C3	H7	109.067
C2	C3	H9	111.332	C2	C4	C6	104.573
C2	C4	H8	109.067	C2	C4	H10	111.332
C3	C2	C4	108.054	C3	C5	C6	104.903
C3	C5	H11	112.422	C3	C5	H13	109.872
C4	C6	C5	104.903	C4	C6	H12	112.422
C4	C6	H14	109.872	C5	C3	H7	110.859
C5	C3	H9	113.124	C5	C6	H12	111.962
C5	C6	H14	109.634	C6	C4	H8	110.859
C6	C4	H10	113.124	C6	C5	H11	111.962
C6	C5	H13	109.634	H7	C3	H9	107.843
H8	C4	H10	107.843	H11	C5	H13	108.020
H12	C6	H14	108.020

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)