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	hartrees
Energy at 0K	-268.963161
Energy at 298.15K	-268.972868
HF Energy	-268.963161
Nuclear repulsion energy	234.026661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3052	2.18
2	A	3129	3000	6.26
3	A	3085	2958	15.52
4	A	3048	2923	4.41
5	A	1824	1749	149.69
6	A	1555	1491	3.02
7	A	1507	1445	0.61
8	A	1374	1317	0.25
9	A	1342	1286	7.70
10	A	1259	1207	0.09
11	A	1194	1144	0.08
12	A	1058	1014	0.87
13	A	1009	968	0.49
14	A	911	874	0.72
15	A	823	789	0.00
16	A	724	694	0.75
17	A	570	546	5.50
18	A	245	235	0.04
19	B	3183	3052	5.19
20	B	3141	3012	17.29
21	B	3085	2958	16.93
22	B	3048	2922	1.75
23	B	1545	1481	9.37
24	B	1507	1445	27.82
25	B	1374	1317	0.36
26	B	1338	1283	1.88
27	B	1297	1243	0.33
28	B	1215	1165	0.27
29	B	1144	1096	82.13
30	B	989	948	19.97
31	B	956	917	1.27
32	B	863	828	16.02
33	B	592	568	2.90
34	B	483	463	0.46
35	B	455	436	7.72
36	B	103	99	4.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.152
C2	0.000	0.000	0.928
C3	0.000	1.247	0.024
C4	0.000	-1.247	0.024
C5	0.323	0.707	-1.384
C6	-0.323	-0.707	-1.384
H7	-1.012	1.674	0.048
H8	1.012	-1.674	0.048
H9	0.698	1.996	0.404
H10	-0.698	-1.996	0.404
H11	-0.063	1.345	-2.181
H12	0.063	-1.345	-2.181
H13	1.408	0.610	-1.505
H14	-1.408	-0.610	-1.505

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2232	2.4659	2.4659	3.6199	3.6199	2.8726	2.8726	2.7436	2.7436	4.5367	4.5367	3.9654	3.9654
C2	1.2232		1.5404	1.5404	2.4395	2.4395	2.1451	2.1451	2.1790	2.1790	3.3881	3.3881	2.8767	2.8767
C3	2.4659	1.5404		2.4945	1.5424	2.4307	1.0985	3.0915	1.0919	3.3395	2.2083	3.4037	2.1742	2.7876
C4	2.4659	1.5404	2.4945		2.4307	1.5424	3.0915	1.0985	3.3395	1.0919	3.4037	2.2083	2.7876	2.1742
C5	3.6199	2.4395	1.5424	2.4307		1.5554	2.1832	2.8625	2.2356	3.3984	1.0912	2.2167	1.0958	2.1787
C6	3.6199	2.4395	2.4307	1.5424	1.5554		2.8625	2.1832	3.3984	2.2356	2.2167	1.0912	2.1787	1.0958
H7	2.8726	2.1451	1.0985	3.0915	2.1832	2.8625		3.9120	1.7761	3.7008	2.4444	3.9031	3.0657	2.7899
H8	2.8726	2.1451	3.0915	1.0985	2.8625	2.1832	3.9120		3.7008	1.7761	3.9031	2.4444	2.7899	3.0657
H9	2.7436	2.1790	1.0919	3.3395	2.2356	3.3984	1.7761	3.7008		4.2298	2.7721	4.2716	2.4637	3.8563
H10	2.7436	2.1790	3.3395	1.0919	3.3984	2.2356	3.7008	1.7761	4.2298		4.2716	2.7721	3.8563	2.4637
H11	4.5367	3.3881	2.2083	3.4037	1.0912	2.2167	2.4444	3.9031	2.7721	4.2716		2.6924	1.7779	2.4670
H12	4.5367	3.3881	3.4037	2.2083	2.2167	1.0912	3.9031	2.4444	4.2716	2.7721	2.6924		2.4670	1.7779
H13	3.9654	2.8767	2.1742	2.7876	1.0958	2.1787	3.0657	2.7899	2.4637	3.8563	1.7779	2.4670		3.0688
H14	3.9654	2.8767	2.7876	2.1742	2.1787	1.0958	2.7899	3.0657	3.8563	2.4637	2.4670	1.7779	3.0688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.934	O1	C2	C4	125.934
C2	C3	C5	104.619	C2	C3	H7	107.573
C2	C3	H9	110.585	C2	C4	C6	104.619
C2	C4	H8	107.573	C2	C4	H10	110.585
C3	C2	C4	108.132	C3	C5	C6	103.374
C3	C5	H11	112.839	C3	C5	H13	109.837
C4	C6	C5	103.374	C4	C6	H12	112.839
C4	C6	H14	109.837	C5	C3	H7	110.389
C5	C3	H9	115.058	C5	C6	H12	112.589
C5	C6	H14	109.306	C6	C4	H8	110.389
C6	C4	H10	115.058	C6	C5	H11	112.589
C6	C5	H13	109.306	H7	C3	H9	108.358
H8	C4	H10	108.358	H11	C5	H13	108.768
H12	C6	H14	108.768

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: M06-2X/3-21G

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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Number	Element	Mulliken
1	O	-0.456
2	C	0.442
3	C	-0.482
4	C	-0.482
5	C	-0.412
6	C	-0.412
7	H	0.240
8	H	0.240
9	H	0.238
10	H	0.238
11	H	0.213
12	H	0.213
13	H	0.210
14	H	0.210

	x	y	z
x	5.892	0.035	0.000
y	0.035	7.154	0.000
z	0.000	0.000	7.866

<r²>	154.330
(<r²>)^1/2	12.423

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)