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	hartrees
Energy at 0K	-268.966858
Energy at 298.15K	-268.976317
HF Energy	-268.966858
Nuclear repulsion energy	231.339953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3030	9.08
2	A	3041	3024	16.06
3	A	2986	2969	19.30
4	A	2966	2950	6.41
5	A	1696	1686	128.81
6	A	1523	1514	1.19
7	A	1469	1461	0.01
8	A	1332	1325	0.25
9	A	1291	1284	4.13
10	A	1222	1216	0.05
11	A	1148	1142	0.03
12	A	1001	996	1.15
13	A	976	970	0.17
14	A	861	856	0.47
15	A	774	770	0.17
16	A	674	670	1.91
17	A	546	543	4.16
18	A	227	225	0.08
19	B	3052	3036	34.41
20	B	3042	3026	20.09
21	B	2992	2975	30.96
22	B	2966	2949	7.24
23	B	1515	1507	5.28
24	B	1468	1460	19.21
25	B	1332	1324	0.80
26	B	1298	1291	0.82
27	B	1242	1235	0.08
28	B	1171	1165	0.07
29	B	1055	1050	76.77
30	B	945	939	17.00
31	B	918	913	3.57
32	B	817	813	23.12
33	B	573	570	2.92
34	B	461	459	0.21
35	B	429	427	4.07
36	B	96	96	3.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.183
C2	0.000	0.000	0.945
C3	0.000	1.260	0.023
C4	0.000	-1.260	0.023
C5	0.312	0.721	-1.403
C6	-0.312	-0.721	-1.403
H7	-1.018	1.695	0.058
H8	1.018	-1.695	0.058
H9	0.705	2.016	0.399
H10	-0.705	-2.016	0.399
H11	-0.103	1.356	-2.199
H12	0.103	-1.356	-2.199
H13	1.404	0.647	-1.544
H14	-1.404	-0.647	-1.544

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2382	2.5013	2.5013	3.6712	3.6712	2.9025	2.9025	2.7833	2.7833	4.5889	4.5889	4.0352	4.0352
C2	1.2382		1.5616	1.5616	2.4759	2.4759	2.1666	2.1666	2.2047	2.2047	3.4260	3.4260	2.9302	2.9302
C3	2.5013	1.5616		2.5202	1.5557	2.4605	1.1070	3.1251	1.1003	3.3722	2.2265	3.4340	2.1913	2.8396
C4	2.5013	1.5616	2.5202		2.4605	1.5557	3.1251	1.1070	3.3722	1.1003	3.4340	2.2265	2.8396	2.1913
C5	3.6712	2.4759	1.5557	2.4605		1.5715	2.2022	2.9096	2.2533	3.4311	1.0999	2.2344	1.1036	2.1996
C6	3.6712	2.4759	2.4605	1.5557	1.5715		2.9096	2.2022	3.4311	2.2533	2.2344	1.0999	2.1996	1.1036
H7	2.9025	2.1666	1.1070	3.1251	2.2022	2.9096		3.9532	1.7856	3.7392	2.4591	3.9567	3.0867	2.8633
H8	2.9025	2.1666	3.1251	1.1070	2.9096	2.2022	3.9532		3.7392	1.7856	3.9567	2.4591	2.8633	3.0867
H9	2.7833	2.2047	1.1003	3.3722	2.2533	3.4311	1.7856	3.7392		4.2718	2.7998	4.2993	2.4770	3.9137
H10	2.7833	2.2047	3.3722	1.1003	3.4311	2.2533	3.7392	1.7856	4.2718		4.2993	2.7998	3.9137	2.4770
H11	4.5889	3.4260	2.2265	3.4340	1.0999	2.2344	2.4591	3.9567	2.7998	4.2993		2.7197	1.7896	2.4773
H12	4.5889	3.4260	3.4340	2.2265	2.2344	1.0999	3.9567	2.4591	4.2993	2.7998	2.7197		2.4773	1.7896
H13	4.0352	2.9302	2.1913	2.8396	1.1036	2.1996	3.0867	2.8633	2.4770	3.9137	1.7896	2.4773		3.0925
H14	4.0352	2.9302	2.8396	2.1913	2.1996	1.1036	2.8633	3.0867	3.9137	2.4770	2.4773	1.7896	3.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.207	O1	C2	C4	126.207
C2	C3	C5	105.169	C2	C3	H7	107.333
C2	C3	H9	110.639	C2	C4	C6	105.169
C2	C4	H8	107.333	C2	C4	H10	110.639
C3	C2	C4	107.587	C3	C5	C6	103.780
C3	C5	H11	112.823	C3	C5	H13	109.811
C4	C6	C5	103.780	C4	C6	H12	112.823
C4	C6	H14	109.811	C5	C3	H7	110.465
C5	C3	H9	114.996	C5	C6	H12	112.324
C5	C6	H14	109.382	C6	C4	H8	110.465
C6	C4	H10	114.996	C6	C5	H11	112.324
C6	C5	H13	109.382	H7	C3	H9	107.992
H8	C4	H10	107.992	H11	C5	H13	108.619
H12	C6	H14	108.619

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: BLYP/3-21G

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	-0.416
2	C	0.415
3	C	-0.423
4	C	-0.423
5	C	-0.356
6	C	-0.356
7	H	0.211
8	H	0.211
9	H	0.205
10	H	0.205
11	H	0.181
12	H	0.181
13	H	0.183
14	H	0.183

	x	y	z
x	6.091	0.036	0.000
y	0.036	7.591	0.000
z	0.000	0.000	8.240

<r²>	157.499
(<r²>)^1/2	12.550

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)