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	hartrees
Energy at 0K	-270.115067
Energy at 298.15K	-270.124774
HF Energy	-268.959055
Nuclear repulsion energy	237.242807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3010	3.74
2	A	3157	2997	18.90
3	A	3093	2936	17.62
4	A	3085	2929	0.02
5	A	1808	1717	166.44
6	A	1528	1451	1.51
7	A	1470	1395	0.10
8	A	1352	1284	0.15
9	A	1319	1252	2.80
10	A	1236	1173	0.31
11	A	1188	1128	0.08
12	A	1057	1004	0.71
13	A	969	920	0.24
14	A	929	882	0.55
15	A	836	794	1.38
16	A	722	685	1.43
17	A	561	533	4.59
18	A	263	250	0.12
19	B	3170	3010	11.88
20	B	3160	3000	22.85
21	B	3100	2943	33.42
22	B	3087	2931	3.27
23	B	1515	1438	5.80
24	B	1470	1395	19.74
25	B	1352	1283	2.50
26	B	1314	1248	8.47
27	B	1267	1203	7.31
28	B	1187	1127	59.02
29	B	1170	1111	1.90
30	B	990	940	10.36
31	B	930	883	0.36
32	B	864	821	9.95
33	B	583	553	1.97
34	B	477	453	5.67
35	B	452	429	2.54
36	B	97	92	4.19

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.120
C2	0.000	0.000	0.912
C3	0.000	1.229	0.023
C4	0.000	-1.229	0.023
C5	0.327	0.692	-1.362
C6	-0.327	-0.692	-1.362
H7	-1.010	1.636	0.048
H8	1.010	-1.636	0.048
H9	0.671	1.987	0.408
H10	-0.671	-1.987	0.408
H11	-0.022	1.327	-2.168
H12	0.022	-1.327	-2.168
H13	1.404	0.580	-1.468
H14	-1.404	-0.580	-1.468

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2087	2.4313	2.4313	3.5656	3.5656	2.8273	2.8273	2.7075	2.7075	4.4887	4.4887	3.8967	3.8967
C2	1.2087		1.5170	1.5170	2.3991	2.3991	2.1082	2.1082	2.1568	2.1568	3.3532	3.3532	2.8231	2.8231
C3	2.4313	1.5170		2.4583	1.5211	2.3904	1.0895	3.0385	1.0831	3.3078	2.1928	3.3661	2.1481	2.7323
C4	2.4313	1.5170	2.4583		2.3904	1.5211	3.0385	1.0895	3.3078	1.0831	3.3661	2.1928	2.7323	2.1481
C5	3.5656	2.3991	1.5211	2.3904		1.5296	2.1606	2.8062	2.2204	3.3620	1.0835	2.1942	1.0879	2.1497
C6	3.5656	2.3991	2.3904	1.5211	1.5296		2.8062	2.1606	3.3620	2.2204	2.1942	1.0835	2.1497	1.0879
H7	2.8273	2.1082	1.0895	3.0385	2.1606	2.8062		3.8462	1.7549	3.6568	2.4457	3.8412	3.0399	2.7139
H8	2.8273	2.1082	3.0385	1.0895	2.8062	2.1606	3.8462		3.6568	1.7549	3.8412	2.4457	2.7139	3.0399
H9	2.7075	2.1568	1.0831	3.3078	2.2204	3.3620	1.7549	3.6568		4.1944	2.7480	4.2467	2.4568	3.7964
H10	2.7075	2.1568	3.3078	1.0831	3.3620	2.2204	3.6568	1.7549	4.1944		4.2467	2.7480	3.7964	2.4568
H11	4.4887	3.3532	2.1928	3.3661	1.0835	2.1942	2.4457	3.8412	2.7480	4.2467		2.6535	1.7550	2.4559
H12	4.4887	3.3532	3.3661	2.1928	2.1942	1.0835	3.8412	2.4457	4.2467	2.7480	2.6535		2.4559	1.7550
H13	3.8967	2.8231	2.1481	2.7323	1.0879	2.1497	3.0399	2.7139	2.4568	3.7964	1.7550	2.4559		3.0372
H14	3.8967	2.8231	2.7323	2.1481	2.1497	1.0879	2.7139	3.0399	3.7964	2.4568	2.4559	1.7550	3.0372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.876	O1	C2	C4	125.876
C2	C3	C5	104.310	C2	C3	H7	106.816
C2	C3	H9	111.002	C2	C4	C6	104.310
C2	C4	H8	106.816	C2	C4	H10	111.002
C3	C2	C4	108.248	C3	C5	C6	103.174
C3	C5	H11	113.621	C3	C5	H13	109.728
C4	C6	C5	103.174	C4	C6	H12	113.621
C4	C6	H14	109.728	C5	C3	H7	110.624
C5	C3	H9	115.981	C5	C6	H12	113.104
C5	C6	H14	109.264	C6	C4	H8	110.624
C6	C4	H10	115.981	C6	C5	H11	113.104
C6	C5	H13	109.264	H7	C3	H9	107.756
H8	C4	H10	107.756	H11	C5	H13	107.848
H12	C6	H14	107.848

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)