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	hartrees
Energy at 0K	-270.333080
Energy at 298.15K	-270.342540
HF Energy	-270.333080
Nuclear repulsion energy	234.680274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3006	5.70
2	A	3029	2993	20.69
3	A	2971	2935	24.69
4	A	2962	2926	2.32
5	A	1755	1734	231.05
6	A	1456	1439	2.07
7	A	1394	1377	0.07
8	A	1293	1277	0.18
9	A	1257	1242	2.73
10	A	1177	1163	0.34
11	A	1134	1120	0.09
12	A	1018	1006	0.83
13	A	926	915	0.28
14	A	885	874	0.52
15	A	788	779	2.50
16	A	688	680	1.37
17	A	551	544	5.49
18	A	223	221	0.16
19	B	3043	3006	18.86
20	B	3034	2997	26.69
21	B	2978	2942	37.07
22	B	2963	2927	4.09
23	B	1445	1427	5.30
24	B	1393	1376	21.03
25	B	1296	1281	2.65
26	B	1249	1234	5.01
27	B	1209	1194	3.83
28	B	1124	1110	6.57
29	B	1111	1098	73.05
30	B	954	942	10.49
31	B	894	883	0.42
32	B	817	807	12.54
33	B	570	563	2.35
34	B	459	453	4.08
35	B	437	432	2.04
36	B	105	104	4.75

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.141
C2	0.000	0.000	0.931
C3	0.000	1.241	0.029
C4	0.000	-1.241	0.029
C5	0.298	0.713	-1.383
C6	-0.298	-0.713	-1.383
H7	-1.009	1.682	0.083
H8	1.009	-1.682	0.083
H9	0.701	1.995	0.408
H10	-0.701	-1.995	0.408
H11	-0.116	1.344	-2.180
H12	0.116	-1.344	-2.180
H13	1.386	0.659	-1.540
H14	-1.386	-0.659	-1.540

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2096	2.4495	2.4495	3.6074	3.6074	2.8428	2.8428	2.7337	2.7337	4.5258	4.5258	3.9873	3.9873
C2	1.2096		1.5345	1.5345	2.4397	2.4397	2.1369	2.1369	2.1782	2.1782	3.3903	3.3903	2.9084	2.9084
C3	2.4495	1.5345		2.4829	1.5370	2.4294	1.1021	3.0930	1.0968	3.3330	2.2140	3.4020	2.1725	2.8274
C4	2.4495	1.5345	2.4829		2.4294	1.5370	3.0930	1.1021	3.3330	1.0968	3.4020	2.2140	2.8274	2.1725
C5	3.6074	2.4397	1.5370	2.4294		1.5452	2.1900	2.8962	2.2392	3.3967	1.0970	2.2127	1.1003	2.1780
C6	3.6074	2.4397	2.4294	1.5370	1.5452		2.8962	2.1900	3.3967	2.2392	2.2127	1.0970	2.1780	1.1003
H7	2.8428	2.1369	1.1021	3.0930	2.1900	2.8962		3.9226	1.7686	3.7039	2.4556	3.9415	3.0679	2.8732
H8	2.8428	2.1369	3.0930	1.1021	2.8962	2.1900	3.9226		3.7039	1.7686	3.9415	2.4556	2.8732	3.0679
H9	2.7337	2.1782	1.0968	3.3330	2.2392	3.3967	1.7686	3.7039		4.2289	2.7905	4.2642	2.4586	3.8979
H10	2.7337	2.1782	3.3330	1.0968	3.3967	2.2392	3.7039	1.7686	4.2289		4.2642	2.7905	3.8979	2.4586
H11	4.5258	3.3903	2.2140	3.4020	1.0970	2.2127	2.4556	3.9415	2.7905	4.2642		2.6971	1.7699	2.4567
H12	4.5258	3.3903	3.4020	2.2140	2.2127	1.0970	3.9415	2.4556	4.2642	2.7905	2.6971		2.4567	1.7699
H13	3.9873	2.9084	2.1725	2.8274	1.1003	2.1780	3.0679	2.8732	2.4586	3.8979	1.7699	2.4567		3.0697
H14	3.9873	2.9084	2.8274	2.1725	2.1780	1.1003	2.8732	3.0679	3.8979	2.4586	2.4567	1.7699	3.0697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.001	O1	C2	C4	126.001
C2	C3	C5	105.175	C2	C3	H7	107.141
C2	C3	H9	110.647	C2	C4	C6	105.175
C2	C4	H8	107.141	C2	C4	H10	110.647
C3	C2	C4	107.997	C3	C5	C6	104.031
C3	C5	H11	113.333	C3	C5	H13	109.816
C4	C6	C5	104.031	C4	C6	H12	113.333
C4	C6	H14	109.816	C5	C3	H7	111.088
C5	C3	H9	115.449	C5	C6	H12	112.637
C5	C6	H14	109.684	C6	C4	H8	111.088
C6	C4	H10	115.449	C6	C5	H11	112.637
C6	C5	H13	109.684	H7	C3	H9	107.087
H8	C4	H10	107.087	H11	C5	H13	107.315
H12	C6	H14	107.315

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.241
2	C	0.070
3	C	-0.080
4	C	-0.080
5	C	-0.128
6	C	-0.128
7	H	0.079
8	H	0.079
9	H	0.078
10	H	0.078
11	H	0.067
12	H	0.067
13	H	0.070
14	H	0.070

	x	y	z
x	7.492	0.092	0.000
y	0.092	9.497	0.000
z	0.000	0.000	10.136

<r²>	153.990
(<r²>)^1/2	12.409

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)