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	hartrees
Energy at 0K	-270.337564
Energy at 298.15K	-270.347216
HF Energy	-270.337564
Nuclear repulsion energy	236.128731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3005	7.33
2	A	3119	2993	25.27
3	A	3057	2933	27.69
4	A	3050	2927	2.48
5	A	1863	1788	251.30
6	A	1520	1459	2.88
7	A	1460	1401	0.04
8	A	1354	1300	0.07
9	A	1319	1266	2.73
10	A	1231	1182	0.10
11	A	1192	1144	0.29
12	A	1054	1011	0.92
13	A	969	930	0.38
14	A	920	883	0.63
15	A	825	791	1.02
16	A	718	689	0.82
17	A	568	545	5.69
18	A	237	228	0.13
19	B	3132	3006	31.97
20	B	3123	2997	33.63
21	B	3063	2939	44.96
22	B	3050	2927	7.91
23	B	1506	1445	7.55
24	B	1460	1401	24.66
25	B	1352	1297	1.69
26	B	1312	1259	9.48
27	B	1268	1217	5.21
28	B	1181	1133	12.76
29	B	1170	1123	65.39
30	B	987	948	13.17
31	B	933	895	0.92
32	B	853	819	11.46
33	B	589	565	2.78
34	B	476	457	5.25
35	B	454	436	3.30
36	B	106	101	5.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.124
C2	0.000	0.000	0.923
C3	0.000	1.234	0.028
C4	0.000	-1.234	0.028
C5	0.302	0.706	-1.372
C6	-0.302	-0.706	-1.372
H7	-1.008	1.667	0.078
H8	1.008	-1.667	0.078
H9	0.688	1.991	0.410
H10	-0.688	-1.991	0.410
H11	-0.096	1.337	-2.169
H12	0.096	-1.337	-2.169
H13	1.386	0.643	-1.522
H14	-1.386	-0.643	-1.522

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2014	2.4320	2.4320	3.5794	3.5794	2.8248	2.8248	2.7161	2.7161	4.4975	4.4975	3.9531	3.9531
C2	1.2014		1.5239	1.5239	2.4197	2.4197	2.1231	2.1231	2.1682	2.1682	3.3698	3.3698	2.8828	2.8828
C3	2.4320	1.5239		2.4677	1.5266	2.4115	1.0980	3.0716	1.0918	3.3196	2.2017	3.3835	2.1617	2.8013
C4	2.4320	1.5239	2.4677		2.4115	1.5266	3.0716	1.0980	3.3196	1.0918	3.3835	2.2017	2.8013	2.1617
C5	3.5794	2.4197	1.5266	2.4115		1.5362	2.1779	2.8695	2.2303	3.3808	1.0921	2.2031	1.0960	2.1667
C6	3.5794	2.4197	2.4115	1.5266	1.5362		2.8695	2.1779	3.3808	2.2303	2.2031	1.0921	2.1667	1.0960
H7	2.8248	2.1231	1.0980	3.0716	2.1779	2.8695		3.8962	1.7574	3.6874	2.4475	3.9112	3.0560	2.8360
H8	2.8248	2.1231	3.0716	1.0980	2.8695	2.1779	3.8962		3.6874	1.7574	3.9112	2.4475	2.8360	3.0560
H9	2.7161	2.1682	1.0918	3.3196	2.2303	3.3808	1.7574	3.6874		4.2133	2.7733	4.2520	2.4567	3.8694
H10	2.7161	2.1682	3.3196	1.0918	3.3808	2.2303	3.6874	1.7574	4.2133		4.2520	2.7733	3.8694	2.4567
H11	4.4975	3.3698	2.2017	3.3835	1.0921	2.2031	2.4475	3.9112	2.7733	4.2520		2.6818	1.7602	2.4507
H12	4.4975	3.3698	3.3835	2.2017	2.2031	1.0921	3.9112	2.4475	4.2520	2.7733	2.6818		2.4507	1.7602
H13	3.9531	2.8828	2.1617	2.8013	1.0960	2.1667	3.0560	2.8360	2.4567	3.8694	1.7602	2.4507		3.0564
H14	3.9531	2.8828	2.8013	2.1617	2.1667	1.0960	2.8360	3.0560	3.8694	2.4567	2.4507	1.7602	3.0564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.938	O1	C2	C4	125.938
C2	C3	C5	104.976	C2	C3	H7	107.027
C2	C3	H9	110.893	C2	C4	C6	104.976
C2	C4	H8	107.027	C2	C4	H10	110.893
C3	C2	C4	108.123	C3	C5	C6	103.877
C3	C5	H11	113.404	C3	C5	H13	109.941
C4	C6	C5	103.877	C4	C6	H12	113.404
C4	C6	H14	109.941	C5	C3	H7	111.113
C5	C3	H9	115.817	C5	C6	H12	112.815
C5	C6	H14	109.670	C6	C4	H8	111.113
C6	C4	H10	115.817	C6	C5	H11	112.815
C6	C5	H13	109.670	H7	C3	H9	106.743
H8	C4	H10	106.743	H11	C5	H13	107.118
H12	C6	H14	107.118

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HSEh1PBE/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	-0.304
2	C	0.343
3	C	-0.534
4	C	-0.534
5	C	-0.461
6	C	-0.461
7	H	0.254
8	H	0.254
9	H	0.256
10	H	0.256
11	H	0.235
12	H	0.235
13	H	0.231
14	H	0.231

	x	y	z
x	6.710	0.061	0.000
y	0.061	8.352	0.000
z	0.000	0.000	8.873

<r²>	152.129
(<r²>)^1/2	12.334

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)