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	hartrees
Energy at 0K	-270.445736
Energy at 298.15K	-270.455392
HF Energy	-270.092096
Nuclear repulsion energy	235.806999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3006	5.15
2	A	3115	2993	21.75
3	A	3055	2935	23.24
4	A	3049	2930	0.78
5	A	1786	1716	233.41
6	A	1522	1463	1.42
7	A	1464	1407	0.00
8	A	1350	1297	0.35
9	A	1316	1264	1.10
10	A	1232	1184	0.12
11	A	1181	1135	0.54
12	A	1041	1000	0.66
13	A	971	933	0.09
14	A	905	870	0.31
15	A	820	788	1.91
16	A	714	686	1.48
17	A	568	546	5.17
18	A	239	230	0.12
19	B	3129	3007	21.19
20	B	3119	2998	28.53
21	B	3060	2941	38.08
22	B	3049	2930	5.35
23	B	1510	1451	4.45
24	B	1464	1407	19.38
25	B	1352	1299	2.08
26	B	1308	1257	5.41
27	B	1264	1214	2.17
28	B	1175	1129	5.86
29	B	1163	1118	60.24
30	B	976	938	9.28
31	B	929	893	0.57
32	B	851	818	9.75
33	B	587	564	2.30
34	B	473	454	5.54
35	B	451	434	3.22
36	B	100	96	5.11

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.130
C2	0.000	0.000	0.921
C3	0.000	1.238	0.028
C4	0.000	-1.238	0.028
C5	0.307	0.707	-1.374
C6	-0.307	-0.707	-1.374
H7	-1.006	1.664	0.074
H8	1.006	-1.664	0.074
H9	0.688	1.989	0.408
H10	-0.688	-1.989	0.408
H11	-0.089	1.337	-2.168
H12	0.089	-1.337	-2.168
H13	1.386	0.637	-1.517
H14	-1.386	-0.637	-1.517

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2092	2.4390	2.4390	3.5880	3.5880	2.8294	2.8294	2.7193	2.7193	4.5019	4.5019	3.9536	3.9536
C2	1.2092		1.5259	1.5259	2.4209	2.4209	2.1205	2.1205	2.1663	2.1663	3.3667	3.3667	2.8762	2.8762
C3	2.4390	1.5259		2.4755	1.5309	2.4170	1.0935	3.0714	1.0875	3.3213	2.2004	3.3851	2.1615	2.7976
C4	2.4390	1.5259	2.4755		2.4170	1.5309	3.0714	1.0935	3.3213	1.0875	3.3851	2.2004	2.7976	2.1615
C5	3.5880	2.4209	1.5309	2.4170		1.5404	2.1768	2.8648	2.2290	3.3814	1.0877	2.2027	1.0915	2.1662
C6	3.5880	2.4209	2.4170	1.5309	1.5404		2.8648	2.1768	3.3814	2.2290	2.2027	1.0877	2.1662	1.0915
H7	2.8294	2.1205	1.0935	3.0714	2.1768	2.8648		3.8887	1.7572	3.6819	2.4449	3.9026	3.0516	2.8237
H8	2.8294	2.1205	3.0714	1.0935	2.8648	2.1768	3.8887		3.6819	1.7572	3.9026	2.4449	2.8237	3.0516
H9	2.7193	2.1663	1.0875	3.3213	2.2290	3.3814	1.7572	3.6819		4.2097	2.7689	4.2494	2.4542	3.8613
H10	2.7193	2.1663	3.3213	1.0875	3.3814	2.2290	3.6819	1.7572	4.2097		4.2494	2.7689	3.8613	2.4542
H11	4.5019	3.3667	2.2004	3.3851	1.0877	2.2027	2.4449	3.9026	2.7689	4.2494		2.6791	1.7574	2.4502
H12	4.5019	3.3667	3.3851	2.2004	2.2027	1.0877	3.9026	2.4449	4.2494	2.7689	2.6791		2.4502	1.7574
H13	3.9536	2.8762	2.1615	2.7976	1.0915	2.1662	3.0516	2.8237	2.4542	3.8613	1.7574	2.4502		3.0517
H14	3.9536	2.8762	2.7976	2.1615	2.1662	1.0915	2.8237	3.0516	3.8613	2.4542	2.4502	1.7574	3.0517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.790	O1	C2	C4	125.790
C2	C3	C5	104.735	C2	C3	H7	106.941
C2	C3	H9	110.861	C2	C4	C6	104.735
C2	C4	H8	106.941	C2	C4	H10	110.861
C3	C2	C4	108.419	C3	C5	C6	103.803
C3	C5	H11	113.251	C3	C5	H13	109.892
C4	C6	C5	103.803	C4	C6	H12	113.251
C4	C6	H14	109.892	C5	C3	H7	110.988
C5	C3	H9	115.661	C5	C6	H12	112.752
C5	C6	H14	109.604	C6	C4	H8	110.988
C6	C4	H10	115.661	C6	C5	H11	112.752
C6	C5	H13	109.604	H7	C3	H9	107.358
H8	C4	H10	107.358	H11	C5	H13	107.501
H12	C6	H14	107.501

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/aug-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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Number	Element	Mulliken
1	O	-0.758
2	C	0.502
3	C	-0.364
4	C	-0.364
5	C	-0.406
6	C	-0.406
7	H	0.202
8	H	0.202
9	H	0.265
10	H	0.265
11	H	0.249
12	H	0.249
13	H	0.182
14	H	0.182

	x	y	z
x	7.463	0.101	0.000
y	0.101	9.366	0.000
z	0.000	0.000	10.143

<r²>	152.880
(<r²>)^1/2	12.364

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)