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	hartrees
Energy at 0K	-269.820944
Energy at 298.15K	-269.830558
HF Energy	-268.897466
Nuclear repulsion energy	234.570184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3064	4.89
2	A	3148	3051	17.24
3	A	3076	2981	21.73
4	A	3069	2974	2.84
5	A	1759	1705	178.81
6	A	1498	1451	1.15
7	A	1440	1396	0.03
8	A	1328	1287	0.52
9	A	1294	1254	1.20
10	A	1216	1179	0.20
11	A	1166	1130	0.20
12	A	1039	1007	0.80
13	A	955	925	0.12
14	A	916	888	0.38
15	A	826	800	1.48
16	A	712	690	1.33
17	A	556	539	4.62
18	A	252	244	0.13
19	B	3163	3065	20.37
20	B	3153	3056	25.15
21	B	3079	2985	34.24
22	B	3069	2975	6.87
23	B	1483	1438	4.68
24	B	1440	1396	18.24
25	B	1325	1284	3.34
26	B	1293	1253	9.49
27	B	1245	1207	8.40
28	B	1175	1139	49.16
29	B	1152	1116	1.05
30	B	974	944	9.03
31	B	913	885	0.23
32	B	849	823	8.32
33	B	576	558	1.72
34	B	467	452	7.10
35	B	441	428	2.00
36	B	93	90	4.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.143
C2	0.000	0.000	0.919
C3	0.000	1.243	0.024
C4	0.000	-1.243	0.024
C5	0.327	0.700	-1.377
C6	-0.327	-0.700	-1.377
H7	-1.022	1.660	0.052
H8	1.022	-1.660	0.052
H9	0.686	2.007	0.415
H10	-0.686	-2.007	0.415
H11	-0.039	1.343	-2.190
H12	0.039	-1.343	-2.190
H13	1.419	0.595	-1.493
H14	-1.419	-0.595	-1.493

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2243	2.4570	2.4570	3.6039	3.6039	2.8588	2.8588	2.7357	2.7357	4.5368	4.5368	3.9481	3.9481
C2	1.2243		1.5318	1.5318	2.4224	2.4224	2.1335	2.1335	2.1797	2.1797	3.3869	3.3869	2.8607	2.8607
C3	2.4570	1.5318		2.4859	1.5374	2.4175	1.1044	3.0778	1.0985	3.3443	2.2166	3.4042	2.1754	2.7734
C4	2.4570	1.5318	2.4859		2.4175	1.5374	3.0778	1.1044	3.3443	1.0985	3.4042	2.2166	2.7734	2.1754
C5	3.6039	2.4224	1.5374	2.4175		1.5454	2.1873	2.8453	2.2466	3.4006	1.0991	2.2176	1.1028	2.1769
C6	3.6039	2.4224	2.4175	1.5374	1.5454		2.8453	2.1873	3.4006	2.2466	2.2176	1.0991	2.1769	1.1028
H7	2.8588	2.1335	1.1044	3.0778	2.1873	2.8453		3.8989	1.7803	3.6999	2.4692	3.8948	3.0788	2.7622
H8	2.8588	2.1335	3.0778	1.1044	2.8453	2.1873	3.8989		3.6999	1.7803	3.8948	2.4692	2.7622	3.0788
H9	2.7357	2.1797	1.0985	3.3443	2.2466	3.4006	1.7803	3.6999		4.2414	2.7845	4.2924	2.4838	3.8521
H10	2.7357	2.1797	3.3443	1.0985	3.4006	2.2466	3.6999	1.7803	4.2414		4.2924	2.7845	3.8521	2.4838
H11	4.5368	3.3869	2.2166	3.4042	1.0991	2.2176	2.4692	3.8948	2.7845	4.2924		2.6865	1.7801	2.4792
H12	4.5368	3.3869	3.4042	2.2166	2.2176	1.0991	3.8948	2.4692	4.2924	2.7845	2.6865		2.4792	1.7801
H13	3.9481	2.8607	2.1754	2.7734	1.1028	2.1769	3.0788	2.7622	2.4838	3.8521	1.7801	2.4792		3.0769
H14	3.9481	2.8607	2.7734	2.1754	2.1769	1.1028	2.7622	3.0788	3.8521	2.4838	2.4792	1.7801	3.0769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.761	O1	C2	C4	125.761
C2	C3	C5	104.235	C2	C3	H7	106.935
C2	C3	H9	110.856	C2	C4	C6	104.235
C2	C4	H8	106.935	C2	C4	H10	110.856
C3	C2	C4	108.478	C3	C5	C6	103.291
C3	C5	H11	113.388	C3	C5	H13	109.871
C4	C6	C5	103.291	C4	C6	H12	113.388
C4	C6	H14	109.871	C5	C3	H7	110.713
C5	C3	H9	115.928	C5	C6	H12	112.885
C5	C6	H14	109.438	C6	C4	H8	110.713
C6	C4	H10	115.928	C6	C5	H11	112.885
C6	C5	H13	109.438	H7	C3	H9	107.830
H8	C4	H10	107.830	H11	C5	H13	107.888
H12	C6	H14	107.888

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)