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	hartrees
Energy at 0K	-270.023101
Energy at 298.15K	-270.032764
HF Energy	-268.958694
Nuclear repulsion energy	236.232663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3006	4.59
2	A	3153	2994	14.85
3	A	3085	2929	20.47
4	A	3078	2923	1.39
5	A	1795	1704	163.91
6	A	1517	1440	1.42
7	A	1459	1385	0.07
8	A	1345	1277	0.20
9	A	1311	1245	2.45
10	A	1230	1168	0.22
11	A	1180	1120	0.10
12	A	1051	997	0.71
13	A	966	917	0.19
14	A	921	874	0.51
15	A	830	788	1.33
16	A	718	682	1.53
17	A	560	532	4.35
18	A	254	241	0.11
19	B	3167	3007	16.65
20	B	3159	2999	21.08
21	B	3090	2934	30.63
22	B	3079	2923	4.97
23	B	1503	1427	5.33
24	B	1459	1385	18.82
25	B	1344	1277	2.84
26	B	1308	1242	7.44
27	B	1259	1196	6.06
28	B	1178	1118	58.98
29	B	1166	1107	3.23
30	B	984	934	10.27
31	B	926	879	0.33
32	B	857	814	9.55
33	B	580	551	1.90
34	B	472	449	5.43
35	B	449	426	2.74
36	B	94	90	4.17

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.129
C2	0.000	0.000	0.917
C3	0.000	1.235	0.023
C4	0.000	-1.235	0.023
C5	0.324	0.696	-1.368
C6	-0.324	-0.696	-1.368
H7	-1.012	1.649	0.051
H8	1.012	-1.649	0.051
H9	0.678	1.993	0.409
H10	-0.678	-1.993	0.409
H11	-0.037	1.332	-2.173
H12	0.037	-1.332	-2.173
H13	1.405	0.594	-1.484
H14	-1.405	-0.594	-1.484

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2122	2.4410	2.4410	3.5805	3.5805	2.8386	2.8386	2.7183	2.7183	4.5036	4.5036	3.9216	3.9216
C2	1.2122		1.5243	1.5243	2.4106	2.4106	2.1191	2.1191	2.1653	2.1653	3.3649	3.3649	2.8441	2.8441
C3	2.4410	1.5243		2.4703	1.5273	2.4026	1.0932	3.0564	1.0871	3.3208	2.1990	3.3789	2.1581	2.7550
C4	2.4410	1.5243	2.4703		2.4026	1.5273	3.0564	1.0932	3.3208	1.0871	3.3789	2.1990	2.7550	2.1581
C5	3.5805	2.4106	1.5273	2.4026		1.5361	2.1697	2.8263	2.2282	3.3755	1.0875	2.2010	1.0914	2.1601
C6	3.5805	2.4106	2.4026	1.5273	1.5361		2.8263	2.1697	3.3755	2.2282	2.2010	1.0875	2.1601	1.0914
H7	2.8386	2.1191	1.0932	3.0564	2.1697	2.8263		3.8688	1.7604	3.6745	2.4491	3.8646	3.0511	2.7461
H8	2.8386	2.1191	3.0564	1.0932	2.8263	2.1697	3.8688		3.6745	1.7604	3.8646	2.4491	2.7461	3.0511
H9	2.7183	2.1653	1.0871	3.3208	2.2282	3.3755	1.7604	3.6745		4.2099	2.7594	4.2583	2.4638	3.8222
H10	2.7183	2.1653	3.3208	1.0871	3.3755	2.2282	3.6745	1.7604	4.2099		4.2583	2.7594	3.8222	2.4638
H11	4.5036	3.3649	2.1990	3.3789	1.0875	2.2010	2.4491	3.8646	2.7594	4.2583		2.6653	1.7605	2.4603
H12	4.5036	3.3649	3.3789	2.1990	2.2010	1.0875	3.8646	2.4491	4.2583	2.7594	2.6653		2.4603	1.7605
H13	3.9216	2.8441	2.1581	2.7550	1.0914	2.1601	3.0511	2.7461	2.4638	3.8222	1.7605	2.4603		3.0498
H14	3.9216	2.8441	2.7550	2.1581	2.1601	1.0914	2.7461	3.0511	3.8222	2.4638	2.4603	1.7605	3.0498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.874	O1	C2	C4	125.874
C2	C3	C5	104.366	C2	C3	H7	106.957
C2	C3	H9	110.920	C2	C4	C6	104.366
C2	C4	H8	106.957	C2	C4	H10	110.920
C3	C2	C4	108.252	C3	C5	C6	103.310
C3	C5	H11	113.420	C3	C5	H13	109.878
C4	C6	C5	103.310	C4	C6	H12	113.420
C4	C6	H14	109.878	C5	C3	H7	110.690
C5	C3	H9	115.895	C5	C6	H12	112.938
C5	C6	H14	109.427	C6	C4	H8	110.690
C6	C4	H10	115.895	C6	C5	H11	112.938
C6	C5	H13	109.427	H7	C3	H9	107.683
H8	C4	H10	107.683	H11	C5	H13	107.792
H12	C6	H14	107.792

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)