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	hartrees
Energy at 0K	-269.840776
Energy at 298.15K	-269.850378
HF Energy	-268.881541
Nuclear repulsion energy	233.603809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3134	3031
2	A	3122	3018
3	A	3054	2953
4	A	3050	2949
5	A	1775	1717
6	A	1495	1446
7	A	1438	1390
8	A	1342	1298
9	A	1300	1257
10	A	1219	1179
11	A	1174	1135
12	A	1041	1007
13	A	957	925
14	A	912	882
15	A	817	790
16	A	709	685
17	A	551	533
18	A	256	248
19	B	3135	3031
20	B	3126	3022
21	B	3056	2955
22	B	3050	2949
23	B	1481	1432
24	B	1439	1391
25	B	1335	1291
26	B	1296	1253
27	B	1246	1205
28	B	1163	1124
29	B	1148	1110
30	B	974	942
31	B	916	885
32	B	850	822
33	B	574	555
34	B	462	447
35	B	443	428
36	B	96	93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.152
C2	0.000	0.000	0.930
C3	0.000	1.249	0.022
C4	0.000	-1.249	0.022
C5	0.325	0.703	-1.382
C6	-0.325	-0.703	-1.382
H7	-1.025	1.673	0.052
H8	1.025	-1.673	0.052
H9	0.690	2.019	0.409
H10	-0.690	-2.019	0.409
H11	-0.043	1.348	-2.200
H12	0.043	-1.348	-2.200
H13	1.422	0.602	-1.501
H14	-1.422	-0.602	-1.501

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2218	2.4686	2.4686	3.6174	3.6174	2.8744	2.8744	2.7550	2.7550	4.5557	4.5557	3.9661	3.9661
C2	1.2218		1.5437	1.5437	2.4381	2.4381	2.1501	2.1501	2.1963	2.1963	3.4079	3.4079	2.8804	2.8804
C3	2.4686	1.5437		2.4974	1.5408	2.4264	1.1100	3.0969	1.1041	3.3619	2.2247	3.4179	2.1822	2.7875
C4	2.4686	1.5437	2.4974		2.4264	1.5408	3.0969	1.1100	3.3619	1.1041	3.4179	2.2247	2.7875	2.1822
C5	3.6174	2.4381	1.5408	2.4264		1.5495	2.1948	2.8626	2.2517	3.4128	1.1045	2.2264	1.1089	2.1844
C6	3.6174	2.4381	2.4264	1.5408	1.5495		2.8626	2.1948	3.4128	2.2517	2.2264	1.1045	2.1844	1.1089
H7	2.8744	2.1501	1.1100	3.0969	2.1948	2.8626		3.9249	1.7858	3.7246	2.4776	3.9164	3.0901	2.7835
H8	2.8744	2.1501	3.0969	1.1100	2.8626	2.1948	3.9249		3.7246	1.7858	3.9164	2.4776	2.7835	3.0901
H9	2.7550	2.1963	1.1041	3.3619	2.2517	3.4128	1.7858	3.7246		4.2671	2.7916	4.3080	2.4882	3.8706
H10	2.7550	2.1963	3.3619	1.1041	3.4128	2.2517	3.7246	1.7858	4.2671		4.3080	2.7916	3.8706	2.4882
H11	4.5557	3.4079	2.2247	3.4179	1.1045	2.2264	2.4776	3.9164	2.7916	4.3080		2.6973	1.7866	2.4888
H12	4.5557	3.4079	3.4179	2.2247	2.2264	1.1045	3.9164	2.4776	4.3080	2.7916	2.6973		2.4888	1.7866
H13	3.9661	2.8804	2.1822	2.7875	1.1089	2.1844	3.0901	2.7835	2.4882	3.8706	1.7866	2.4888		3.0894
H14	3.9661	2.8804	2.7875	2.1822	2.1844	1.1089	2.7835	3.0901	3.8706	2.4882	2.4888	1.7866	3.0894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.014	O1	C2	C4	126.014
C2	C3	C5	104.450	C2	C3	H7	107.100
C2	C3	H9	110.997	C2	C4	C6	104.450
C2	C4	H8	107.100	C2	C4	H10	110.997
C3	C2	C4	107.972	C3	C5	C6	103.473
C3	C5	H11	113.465	C3	C5	H13	109.820
C4	C6	C5	103.473	C4	C6	H12	113.465
C4	C6	H14	109.820	C5	C3	H7	110.739
C5	C3	H9	115.732	C5	C6	H12	112.973
C5	C6	H14	109.396	C6	C4	H8	110.739
C6	C4	H10	115.732	C6	C5	H11	112.973
C6	C5	H13	109.396	H7	C3	H9	107.528
H8	C4	H10	107.528	H11	C5	H13	107.646
H12	C6	H14	107.646

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)