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	hartrees
Energy at 0K	-269.761069
Energy at 298.15K	-269.770763
HF Energy	-268.882281
Nuclear repulsion energy	235.430355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3014	5.02
2	A	3191	3002	16.24
3	A	3124	2939	23.21
4	A	3118	2933	4.02
5	A	1782	1676	176.85
6	A	1549	1457	1.20
7	A	1493	1405	0.06
8	A	1376	1294	0.25
9	A	1337	1257	1.56
10	A	1246	1172	0.03
11	A	1201	1129	0.25
12	A	1066	1002	0.96
13	A	982	923	0.22
14	A	928	873	0.39
15	A	841	791	0.88
16	A	733	690	1.85
17	A	574	540	4.32
18	A	249	234	0.12
19	B	3206	3016	23.23
20	B	3197	3007	23.39
21	B	3127	2941	34.69
22	B	3118	2933	7.95
23	B	1534	1443	5.17
24	B	1494	1405	19.23
25	B	1372	1291	1.24
26	B	1327	1248	11.11
27	B	1278	1202	3.55
28	B	1196	1125	54.30
29	B	1178	1108	1.93
30	B	996	936	10.59
31	B	943	887	0.33
32	B	870	818	8.22
33	B	594	558	1.70
34	B	475	446	4.64
35	B	454	427	4.16
36	B	95	90	5.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.139
C2	0.000	0.000	0.914
C3	0.000	1.239	0.025
C4	0.000	-1.239	0.025
C5	0.317	0.701	-1.373
C6	-0.317	-0.701	-1.373
H7	-1.007	1.668	0.060
H8	1.007	-1.668	0.060
H9	0.691	1.989	0.410
H10	-0.691	-1.989	0.410
H11	-0.061	1.336	-2.174
H12	0.061	-1.336	-2.174
H13	1.399	0.614	-1.503
H14	-1.399	-0.614	-1.503

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2259	2.4513	2.4513	3.5957	3.5957	2.8499	2.8499	2.7248	2.7248	4.5161	4.5161	3.9497	3.9497
C2	1.2259		1.5253	1.5253	2.4125	2.4125	2.1274	2.1274	2.1647	2.1647	3.3648	3.3648	2.8588	2.8588
C3	2.4513	1.5253		2.4788	1.5308	2.4123	1.0948	3.0774	1.0895	3.3235	2.2015	3.3869	2.1637	2.7792
C4	2.4513	1.5253	2.4788		2.4123	1.5308	3.0774	1.0948	3.3235	1.0895	3.3869	2.2015	2.7792	2.1637
C5	3.5957	2.4125	1.5308	2.4123		1.5389	2.1774	2.8537	2.2304	3.3805	1.0898	2.2040	1.0932	2.1657
C6	3.5957	2.4125	2.4123	1.5308	1.5389		2.8537	2.1774	3.3805	2.2304	2.2040	1.0898	2.1657	1.0932
H7	2.8499	2.1274	1.0948	3.0774	2.1774	2.8537		3.8973	1.7627	3.6872	2.4486	3.8932	3.0565	2.7936
H8	2.8499	2.1274	3.0774	1.0948	2.8537	2.1774	3.8973		3.6872	1.7627	3.8932	2.4486	2.7936	3.0565
H9	2.7248	2.1647	1.0895	3.3235	2.2304	3.3805	1.7627	3.6872		4.2104	2.7687	4.2574	2.4594	3.8467
H10	2.7248	2.1647	3.3235	1.0895	3.3805	2.2304	3.6872	1.7627	4.2104		4.2574	2.7687	3.8467	2.4594
H11	4.5161	3.3648	2.2015	3.3869	1.0898	2.2040	2.4486	3.8932	2.7687	4.2574		2.6750	1.7616	2.4583
H12	4.5161	3.3648	3.3869	2.2015	2.2040	1.0898	3.8932	2.4486	4.2574	2.7687	2.6750		2.4583	1.7616
H13	3.9497	2.8588	2.1637	2.7792	1.0932	2.1657	3.0565	2.7936	2.4594	3.8467	1.7616	2.4583		3.0554
H14	3.9497	2.8588	2.7792	2.1637	2.1657	1.0932	2.7936	3.0565	3.8467	2.4594	2.4583	1.7616	3.0554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.652	O1	C2	C4	125.652
C2	C3	C5	104.262	C2	C3	H7	107.437
C2	C3	H9	110.653	C2	C4	C6	104.262
C2	C4	H8	107.437	C2	C4	H10	110.653
C3	C2	C4	108.697	C3	C5	C6	103.596
C3	C5	H11	113.226	C3	C5	H13	109.972
C4	C6	C5	103.596	C4	C6	H12	113.226
C4	C6	H14	109.972	C5	C3	H7	110.960
C5	C3	H9	115.659	C5	C6	H12	112.839
C5	C6	H14	109.568	C6	C4	H8	110.960
C6	C4	H10	115.659	C6	C5	H11	112.839
C6	C5	H13	109.568	H7	C3	H9	107.600
H8	C4	H10	107.600	H11	C5	H13	107.596
H12	C6	H14	107.596

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)