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	hartrees
Energy at 0K	-270.290997
Energy at 298.15K	-270.300630
HF Energy	-270.290997
Nuclear repulsion energy	235.768023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3007	5.31
2	A	3139	2995	18.44
3	A	3073	2933	23.80
4	A	3066	2926	3.58
5	A	1880	1794	222.27
6	A	1518	1449	1.53
7	A	1455	1389	0.00
8	A	1354	1292	0.25
9	A	1316	1256	1.83
10	A	1227	1171	0.00
11	A	1190	1135	0.19
12	A	1055	1007	0.74
13	A	964	920	0.30
14	A	919	877	0.44
15	A	825	787	0.83
16	A	718	685	0.87
17	A	566	540	5.62
18	A	236	225	0.09
19	B	3152	3008	21.05
20	B	3144	3000	24.78
21	B	3078	2938	35.90
22	B	3066	2926	4.91
23	B	1503	1434	5.72
24	B	1456	1389	20.43
25	B	1352	1290	3.57
26	B	1307	1247	11.26
27	B	1263	1205	5.19
28	B	1179	1125	64.18
29	B	1169	1116	13.27
30	B	988	943	10.11
31	B	930	888	1.02
32	B	854	815	10.72
33	B	587	560	2.82
34	B	473	452	5.50
35	B	452	431	3.00
36	B	107	102	5.20

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.129
C2	0.000	0.000	0.921
C3	0.000	1.236	0.028
C4	0.000	-1.236	0.028
C5	0.303	0.707	-1.373
C6	-0.303	-0.707	-1.373
H7	-1.009	1.668	0.078
H8	1.009	-1.668	0.078
H9	0.690	1.994	0.408
H10	-0.690	-1.994	0.408
H11	-0.096	1.338	-2.171
H12	0.096	-1.338	-2.171
H13	1.388	0.643	-1.521
H14	-1.388	-0.643	-1.521

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2074	2.4377	2.4377	3.5856	3.5856	2.8298	2.8298	2.7222	2.7222	4.5047	4.5047	3.9571	3.9571
C2	1.2074		1.5255	1.5255	2.4202	2.4202	2.1243	2.1243	2.1712	2.1712	3.3713	3.3713	2.8815	2.8815
C3	2.4377	1.5255		2.4728	1.5283	2.4148	1.0987	3.0753	1.0928	3.3249	2.2037	3.3876	2.1626	2.8028
C4	2.4377	1.5255	2.4728		2.4148	1.5283	3.0753	1.0987	3.3249	1.0928	3.3876	2.2037	2.8028	2.1626
C5	3.5856	2.4202	1.5283	2.4148		1.5380	2.1797	2.8714	2.2318	3.3843	1.0931	2.2052	1.0968	2.1684
C6	3.5856	2.4202	2.4148	1.5283	1.5380		2.8714	2.1797	3.3843	2.2318	2.2052	1.0931	2.1684	1.0968
H7	2.8298	2.1243	1.0987	3.0753	2.1797	2.8714		3.8992	1.7611	3.6907	2.4497	3.9140	3.0581	2.8353
H8	2.8298	2.1243	3.0753	1.0987	2.8714	2.1797	3.8992		3.6907	1.7611	3.9140	2.4497	2.8353	3.0581
H9	2.7222	2.1712	1.0928	3.3249	2.2318	3.3843	1.7611	3.6907		4.2195	2.7753	4.2559	2.4565	3.8717
H10	2.7222	2.1712	3.3249	1.0928	3.3843	2.2318	3.6907	1.7611	4.2195		4.2559	2.7753	3.8717	2.4565
H11	4.5047	3.3713	2.2037	3.3876	1.0931	2.2052	2.4497	3.9140	2.7753	4.2559		2.6838	1.7632	2.4532
H12	4.5047	3.3713	3.3876	2.2037	2.2052	1.0931	3.9140	2.4497	4.2559	2.7753	2.6838		2.4532	1.7632
H13	3.9571	2.8815	2.1626	2.8028	1.0968	2.1684	3.0581	2.8353	2.4565	3.8717	1.7632	2.4532		3.0590
H14	3.9571	2.8815	2.8028	2.1626	2.1684	1.0968	2.8353	3.0581	3.8717	2.4565	2.4532	1.7632	3.0590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.854	O1	C2	C4	125.854
C2	C3	C5	104.843	C2	C3	H7	106.973
C2	C3	H9	110.962	C2	C4	C6	104.843
C2	C4	H8	106.973	C2	C4	H10	110.962
C3	C2	C4	108.293	C3	C5	C6	103.914
C3	C5	H11	113.381	C3	C5	H13	109.843
C4	C6	C5	103.914	C4	C6	H12	113.381
C4	C6	H14	109.843	C5	C3	H7	111.086
C5	C3	H9	115.747	C5	C6	H12	112.797
C5	C6	H14	109.630	C6	C4	H8	111.086
C6	C4	H10	115.747	C6	C5	H11	112.797
C6	C5	H13	109.630	H7	C3	H9	106.952
H8	C4	H10	106.952	H11	C5	H13	107.249
H12	C6	H14	107.249

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HSEh1PBE/6-31G**

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	-0.449
2	C	0.426
3	C	-0.319
4	C	-0.319
5	C	-0.267
6	C	-0.267
7	H	0.164
8	H	0.164
9	H	0.161
10	H	0.161
11	H	0.135
12	H	0.135
13	H	0.138
14	H	0.138

	x	y	z
x	6.441	0.043	0.000
y	0.043	7.832	0.000
z	0.000	0.000	8.519

<r²>	152.107
(<r²>)^1/2	12.333

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)