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	hartrees
Energy at 0K	-266.911531
Energy at 298.15K	-266.920944
HF Energy	-266.911531
Nuclear repulsion energy	231.728914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3101	0.23
2	A	3501	3089	0.03
3	A	3404	3003	1.39
4	A	3388	2989	2.45
5	A	1924	1697	42.00
6	A	1694	1494	0.30
7	A	1651	1456	0.01
8	A	1501	1324	0.93
9	A	1450	1279	0.40
10	A	1347	1188	0.21
11	A	1304	1151	0.18
12	A	1164	1027	0.69
13	A	1079	952	0.19
14	A	1003	885	0.25
15	A	877	774	0.06
16	A	791	697	1.20
17	A	600	530	0.86
18	A	223	197	0.01
19	B	3523	3108	1.70
20	B	3502	3089	0.08
21	B	3403	3002	2.21
22	B	3386	2987	2.23
23	B	1681	1483	1.66
24	B	1651	1456	8.45
25	B	1491	1315	1.67
26	B	1427	1259	1.98
27	B	1376	1213	0.50
28	B	1254	1106	1.52
29	B	1232	1087	64.09
30	B	1082	954	9.14
31	B	1018	898	1.09
32	B	914	806	8.22
33	B	619	546	3.17
34	B	474	418	3.40
35	B	463	409	2.55
36	B	97	86	1.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.185
C2	0.000	0.000	0.943
C3	0.000	1.264	0.020
C4	0.000	-1.264	0.020
C5	0.293	0.719	-1.395
C6	-0.293	-0.719	-1.395
H7	-0.998	1.730	0.064
H8	0.998	-1.730	0.064
H9	0.733	2.009	0.363
H10	-0.733	-2.009	0.363
H11	-0.149	1.343	-2.185
H12	0.149	-1.343	-2.185
H13	1.379	0.676	-1.562
H14	-1.379	-0.676	-1.562

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2415	2.5067	2.5067	3.6629	3.6629	2.9135	2.9135	2.8090	2.8090	4.5735	4.5735	4.0490	4.0490
C2	1.2415		1.5654	1.5654	2.4638	2.4638	2.1825	2.1825	2.2155	2.2155	3.4072	3.4072	2.9383	2.9383
C3	2.5067	1.5654		2.5287	1.5447	2.4542	1.1020	3.1568	1.0995	3.3715	2.2114	3.4178	2.1795	2.8586
C4	2.5067	1.5654	2.5287		2.4542	1.5447	3.1568	1.1020	3.3715	1.0995	3.4178	2.2114	2.8586	2.1795
C5	3.6629	2.4638	1.5447	2.4542		1.5529	2.1945	2.9367	2.2243	3.4035	1.0989	2.2126	1.0999	2.1843
C6	3.6629	2.4638	2.4542	1.5447	1.5529		2.9367	2.1945	3.4035	2.2243	2.2126	1.0989	2.1843	1.0999
H7	2.9135	2.1825	1.1020	3.1568	2.1945	2.9367		3.9947	1.7785	3.7602	2.4343	3.9766	3.0662	2.9291
H8	2.9135	2.1825	3.1568	1.1020	2.9367	2.1945	3.9947		3.7602	1.7785	3.9766	2.4343	2.9291	3.0662
H9	2.8090	2.2155	1.0995	3.3715	2.2243	3.4035	1.7785	3.7602		4.2764	2.7770	4.2502	2.4281	3.9212
H10	2.8090	2.2155	3.3715	1.0995	3.4035	2.2243	3.7602	1.7785	4.2764		4.2502	2.7770	3.9212	2.4281
H11	4.5735	3.4072	2.2114	3.4178	1.0989	2.2126	2.4343	3.9766	2.7770	4.2502		2.7020	1.7796	2.4454
H12	4.5735	3.4072	3.4178	2.2114	2.2126	1.0989	3.9766	2.4343	4.2502	2.7770	2.7020		2.4454	1.7796
H13	4.0490	2.9383	2.1795	2.8586	1.0999	2.1843	3.0662	2.9291	2.4281	3.9212	1.7796	2.4454		3.0724
H14	4.0490	2.9383	2.8586	2.1795	2.1843	1.0999	2.9291	3.0662	3.9212	2.4281	2.4454	1.7796	3.0724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.128	O1	C2	C4	126.128
C2	C3	C5	104.778	C2	C3	H7	108.562
C2	C3	H9	111.281	C2	C4	C6	104.778
C2	C4	H8	108.562	C2	C4	H10	111.281
C3	C2	C4	107.744	C3	C5	C6	104.799
C3	C5	H11	112.449	C3	C5	H13	109.854
C4	C6	C5	104.799	C4	C6	H12	112.449
C4	C6	H14	109.854	C5	C3	H7	110.911
C5	C3	H9	113.461	C5	C6	H12	111.968
C5	C6	H14	109.674	C6	C4	H8	110.911
C6	C4	H10	113.461	C6	C5	H11	111.968
C6	C5	H13	109.674	H7	C3	H9	107.774
H8	C4	H10	107.774	H11	C5	H13	108.065
H12	C6	H14	108.065

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBE1PBE/STO-3G

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	-0.184
2	C	0.156
3	C	-0.170
4	C	-0.170
5	C	-0.145
6	C	-0.145
7	H	0.087
8	H	0.087
9	H	0.087
10	H	0.087
11	H	0.079
12	H	0.079
13	H	0.076
14	H	0.076

	x	y	z
x	3.301	0.003	0.000
y	0.003	4.151	0.000
z	0.000	0.000	4.866

<r²>	155.254
(<r²>)^1/2	12.460

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)