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	hartrees
Energy at 0K	-270.373686
Energy at 298.15K	-270.383346
HF Energy	-270.373686
Nuclear repulsion energy	236.507644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3006	5.05
2	A	3114	2993	21.09
3	A	3052	2934	24.05
4	A	3045	2927	1.00
5	A	1852	1780	246.97
6	A	1505	1446	2.23
7	A	1443	1387	0.01
8	A	1343	1291	0.04
9	A	1308	1257	2.39
10	A	1221	1174	0.18
11	A	1182	1136	0.32
12	A	1050	1009	0.72
13	A	959	922	0.23
14	A	916	880	0.52
15	A	823	791	1.75
16	A	714	687	0.84
17	A	568	546	5.78
18	A	233	224	0.13
19	B	3128	3006	19.20
20	B	3119	2997	27.23
21	B	3059	2940	37.63
22	B	3046	2928	4.02
23	B	1491	1433	5.86
24	B	1442	1386	22.27
25	B	1346	1294	2.58
26	B	1299	1249	9.57
27	B	1258	1209	4.70
28	B	1173	1127	52.90
29	B	1163	1118	21.88
30	B	984	946	10.28
31	B	925	889	0.58
32	B	850	817	10.80
33	B	588	565	2.63
34	B	477	458	5.99
35	B	453	436	2.44
36	B	105	101	4.97

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.119
C2	0.000	0.000	0.917
C3	0.000	1.232	0.028
C4	0.000	-1.232	0.028
C5	-0.302	-0.704	-1.368
C6	0.302	0.704	-1.368
H7	-1.007	1.660	0.080
H8	1.007	-1.660	0.080
H9	0.689	1.986	0.408
H10	-0.689	-1.986	0.408
H11	1.384	0.640	-1.515
H12	-1.384	-0.640	-1.515
H13	-0.099	1.334	-2.161
H14	0.099	-1.334	-2.161

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2011	2.4268	2.4268	3.5695	3.5695	2.8158	2.8158	2.7099	2.7099	3.9405	3.9405	4.4839	4.4839
C2	1.2011		1.5198	1.5198	2.4102	2.4102	2.1150	2.1150	2.1627	2.1627	2.8709	2.8709	3.3567	3.3567
C3	2.4268	1.5198		2.4645	2.4061	1.5224	1.0958	3.0633	1.0895	3.3128	2.1556	2.7931	2.1938	3.3744
C4	2.4268	1.5198	2.4645		1.5224	2.4061	3.0633	1.0958	3.3128	1.0895	2.7931	2.1556	3.3744	2.1938
C5	3.5695	2.4102	2.4061	1.5224		1.5329	2.8605	2.1735	3.3722	2.2236	2.1617	1.0935	2.1965	1.0896
C6	3.5695	2.4102	1.5224	2.4061	1.5329		2.1735	2.8605	2.2236	3.3722	1.0935	2.1617	1.0896	2.1965
H7	2.8158	2.1150	1.0958	3.0633	2.8605	2.1735		3.8839	1.7583	3.6745	3.0500	2.8240	2.4400	3.8999
H8	2.8158	2.1150	3.0633	1.0958	2.1735	2.8605	3.8839		3.6745	1.7583	2.8240	3.0500	3.8999	2.4400
H9	2.7099	2.1627	1.0895	3.3128	3.3722	2.2236	1.7583	3.6745		4.2037	2.4479	3.8587	2.7654	4.2389
H10	2.7099	2.1627	3.3128	1.0895	2.2236	3.3722	3.6745	1.7583	4.2037		3.8587	2.4479	4.2389	2.7654
H11	3.9405	2.8709	2.1556	2.7931	2.1617	1.0935	3.0500	2.8240	2.4479	3.8587		3.0497	1.7602	2.4422
H12	3.9405	2.8709	2.7931	2.1556	1.0935	2.1617	2.8240	3.0500	3.8587	2.4479	3.0497		2.4422	1.7602
H13	4.4839	3.3567	2.1938	3.3744	2.1965	1.0896	2.4400	3.8999	2.7654	4.2389	1.7602	2.4422		2.6748
H14	4.4839	3.3567	3.3744	2.1938	1.0896	2.1965	3.8999	2.4400	4.2389	2.7654	2.4422	1.7602	2.6748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.825	O1	C2	C4	125.825
C2	C3	C5	71.754	C2	C3	H7	106.800
C2	C3	H9	110.885	C2	C4	C6	71.754
C2	C4	H8	106.800	C2	C4	H10	110.885
C3	C2	C4	108.350	C3	C5	C6	37.894
C3	C5	H11	56.012	C3	C5	H13	56.713
C4	C6	C5	37.894	C4	C6	H12	56.012
C4	C6	H14	56.713	C5	C3	H7	103.070
C5	C3	H9	146.982	C5	C6	H12	28.452
C5	C6	H14	27.239	C6	C4	H8	103.070
C6	C4	H10	146.982	C6	C5	H11	28.452
C6	C5	H13	27.239	H7	C3	H9	107.151
H8	C4	H10	107.151	H11	C5	H13	47.634
H12	C6	H14	47.634

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HSEh1PBE/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	-0.265
2	C	0.187
3	C	-0.187
4	C	-0.187
5	C	-0.179
6	C	-0.179
7	H	0.107
8	H	0.107
9	H	0.110
10	H	0.110
11	H	0.091
12	H	0.091
13	H	0.098
14	H	0.098

	x	y	z
x	7.100	0.090	0.000
y	0.090	8.839	0.000
z	0.000	0.000	9.446

<r²>	151.684
(<r²>)^1/2	12.316

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)