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	hartrees
Energy at 0K	-270.366094
Energy at 298.15K	-270.375747
HF Energy	-270.061898
Nuclear repulsion energy	235.295907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3131	6.65
2	A	3118	3118	21.79
3	A	3057	3057	25.59
4	A	3053	3053	1.35
5	A	1810	1810	207.67
6	A	1524	1524	1.59
7	A	1467	1467	0.01
8	A	1357	1357	0.19
9	A	1318	1318	1.86
10	A	1233	1233	0.06
11	A	1185	1185	0.34
12	A	1046	1046	0.76
13	A	971	971	0.20
14	A	908	908	0.41
15	A	820	820	1.12
16	A	714	714	1.23
17	A	566	566	4.64
18	A	240	240	0.13
19	B	3132	3132	30.68
20	B	3122	3122	30.46
21	B	3063	3063	40.47
22	B	3052	3052	8.21
23	B	1510	1510	5.25
24	B	1467	1467	19.49
25	B	1354	1354	1.96
26	B	1311	1311	7.41
27	B	1264	1264	3.30
28	B	1175	1175	6.70
29	B	1161	1161	66.14
30	B	979	979	12.34
31	B	932	932	0.56
32	B	853	853	10.34
33	B	587	587	2.41
34	B	473	473	4.68
35	B	452	452	3.85
36	B	101	101	4.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.133
C2	0.000	0.000	0.925
C3	0.000	1.241	0.028
C4	0.000	-1.241	0.028
C5	0.307	0.708	-1.377
C6	-0.307	-0.708	-1.377
H7	-1.008	1.671	0.073
H8	1.008	-1.671	0.073
H9	0.692	1.992	0.409
H10	-0.692	-1.992	0.409
H11	-0.088	1.339	-2.174
H12	0.088	-1.339	-2.174
H13	1.390	0.637	-1.519
H14	-1.390	-0.637	-1.519

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2077	2.4439	2.4439	3.5942	3.5942	2.8369	2.8369	2.7243	2.7243	4.5115	4.5115	3.9594	3.9594
C2	1.2077		1.5316	1.5316	2.4286	2.4286	2.1289	2.1289	2.1716	2.1716	3.3776	3.3776	2.8834	2.8834
C3	2.4439	1.5316		2.4822	1.5339	2.4224	1.0963	3.0815	1.0906	3.3287	2.2058	3.3934	2.1658	2.8024
C4	2.4439	1.5316	2.4822		2.4224	1.5339	3.0815	1.0963	3.3287	1.0906	3.3934	2.2058	2.8024	2.1658
C5	3.5942	2.4286	1.5339	2.4224		1.5438	2.1819	2.8729	2.2336	3.3887	1.0908	2.2080	1.0946	2.1707
C6	3.5942	2.4286	2.4224	1.5339	1.5438		2.8729	2.1819	3.3887	2.2336	2.2080	1.0908	2.1707	1.0946
H7	2.8369	2.1289	1.0963	3.0815	2.1819	2.8729		3.9020	1.7625	3.6919	2.4509	3.9132	3.0586	2.8299
H8	2.8369	2.1289	3.0815	1.0963	2.8729	2.1819	3.9020		3.6919	1.7625	3.9132	2.4509	2.8299	3.0586
H9	2.7243	2.1716	1.0906	3.3287	2.2336	3.3887	1.7625	3.6919		4.2187	2.7763	4.2590	2.4579	3.8691
H10	2.7243	2.1716	3.3287	1.0906	3.3887	2.2336	3.6919	1.7625	4.2187		4.2590	2.7763	3.8691	2.4579
H11	4.5115	3.3776	2.2058	3.3934	1.0908	2.2080	2.4509	3.9132	2.7763	4.2590		2.6847	1.7630	2.4561
H12	4.5115	3.3776	3.3934	2.2058	2.2080	1.0908	3.9132	2.4509	4.2590	2.7763	2.6847		2.4561	1.7630
H13	3.9594	2.8834	2.1658	2.8024	1.0946	2.1707	3.0586	2.8299	2.4579	3.8691	1.7630	2.4561		3.0589
H14	3.9594	2.8834	2.8024	2.1658	2.1707	1.0946	2.8299	3.0586	3.8691	2.4579	2.4561	1.7630	3.0589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.874	O1	C2	C4	125.874
C2	C3	C5	104.785	C2	C3	H7	107.043
C2	C3	H9	110.697	C2	C4	C6	104.785
C2	C4	H8	107.043	C2	C4	H10	110.697
C3	C2	C4	108.253	C3	C5	C6	103.825
C3	C5	H11	113.285	C3	C5	H13	109.838
C4	C6	C5	103.825	C4	C6	H12	113.285
C4	C6	H14	109.838	C5	C3	H7	111.012
C5	C3	H9	115.616	C5	C6	H12	112.746
C5	C6	H14	109.548	C6	C4	H8	111.012
C6	C4	H10	115.616	C6	C5	H11	112.746
C6	C5	H13	109.548	H7	C3	H9	107.400
H8	C4	H10	107.400	H11	C5	H13	107.554
H12	C6	H14	107.554

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/6-311G**

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	-0.288
2	C	0.194
3	C	-0.238
4	C	-0.238
5	C	-0.236
6	C	-0.236
7	H	0.140
8	H	0.140
9	H	0.141
10	H	0.141
11	H	0.122
12	H	0.122
13	H	0.119
14	H	0.119

	x	y	z
x	6.773	0.071	0.000
y	0.071	8.397	0.000
z	0.000	0.000	8.961

<r²>	153.274
(<r²>)^1/2	12.380

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)