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	hartrees
Energy at 0K	-270.081618
Energy at 298.15K	-270.075070
HF Energy	-268.864655
Nuclear repulsion energy	236.437745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3274	6.28
2	A	3258	3258	32.87
3	A	3198	3198	12.94
4	A	3198	3198	20.12
5	A	2040	2040	323.54
6	A	1650	1650	0.48
7	A	1593	1593	0.09
8	A	1476	1476	0.46
9	A	1440	1440	0.01
10	A	1333	1333	0.26
11	A	1290	1290	1.93
12	A	1101	1101	0.38
13	A	1051	1051	0.05
14	A	954	954	0.22
15	A	880	880	0.41
16	A	768	768	0.16
17	A	606	606	5.76
18	A	249	249	0.04
19	B	3275	3275	44.80
20	B	3263	3263	45.91
21	B	3202	3202	50.44
22	B	3197	3197	14.62
23	B	1631	1631	3.61
24	B	1594	1594	16.22
25	B	1469	1469	2.86
26	B	1433	1433	10.30
27	B	1370	1370	0.69
28	B	1282	1282	17.06
29	B	1273	1273	54.09
30	B	1034	1034	9.36
31	B	999	999	1.47
32	B	914	914	6.36
33	B	626	626	3.16
34	B	509	509	8.07
35	B	487	487	7.88
36	B	101	101	5.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.110
C2	0.000	0.000	0.925
C3	0.000	1.240	0.036
C4	0.000	-1.240	0.036
C5	0.301	0.710	-1.373
C6	-0.301	-0.710	-1.373
H7	-0.998	1.677	0.087
H8	0.998	-1.677	0.087
H9	0.698	1.983	0.409
H10	-0.698	-1.983	0.409
H11	-0.104	1.338	-2.161
H12	0.104	-1.338	-2.161
H13	1.378	0.652	-1.526
H14	-1.378	-0.652	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1849	2.4161	2.4161	3.5672	3.5672	2.8108	2.8108	2.7041	2.7041	4.4766	4.4766	3.9425	3.9425
C2	1.1849		1.5255	1.5255	2.4238	2.4238	2.1239	2.1239	2.1646	2.1646	3.3650	3.3650	2.8863	2.8863
C3	2.4161	1.5255		2.4797	1.5354	2.4243	1.0905	3.0835	1.0857	3.3185	2.2016	3.3889	2.1646	2.8138
C4	2.4161	1.5255	2.4797		2.4243	1.5354	3.0835	1.0905	3.3185	1.0857	3.3889	2.2016	2.8138	2.1646
C5	3.5672	2.4238	1.5354	2.4243		1.5420	2.1805	2.8836	2.2257	3.3800	1.0862	2.2032	1.0896	2.1673
C6	3.5672	2.4238	2.4243	1.5354	1.5420		2.8836	2.1805	3.3800	2.2257	2.2032	1.0862	2.1673	1.0896
H7	2.8108	2.1239	1.0905	3.0835	2.1805	2.8836		3.9032	1.7531	3.6864	2.4425	3.9193	3.0493	2.8585
H8	2.8108	2.1239	3.0835	1.0905	2.8836	2.1805	3.9032		3.6864	1.7531	3.9193	2.4425	2.8585	3.0493
H9	2.7041	2.1646	1.0857	3.3185	2.2257	3.3800	1.7531	3.6864		4.2044	2.7682	4.2410	2.4449	3.8726
H10	2.7041	2.1646	3.3185	1.0857	3.3800	2.2257	3.6864	1.7531	4.2044		4.2410	2.7682	3.8726	2.4449
H11	4.4766	3.3650	2.2016	3.3889	1.0862	2.2032	2.4425	3.9193	2.7682	4.2410		2.6848	1.7528	2.4468
H12	4.4766	3.3650	3.3889	2.2016	2.2032	1.0862	3.9193	2.4425	4.2410	2.7682	2.6848		2.4468	1.7528
H13	3.9425	2.8863	2.1646	2.8138	1.0896	2.1673	3.0493	2.8585	2.4449	3.8726	1.7528	2.4468		3.0492
H14	3.9425	2.8863	2.8138	2.1646	2.1673	1.0896	2.8585	3.0493	3.8726	2.4449	2.4468	1.7528	3.0492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.634	O1	C2	C4	125.634
C2	C3	C5	104.720	C2	C3	H7	107.392
C2	C3	H9	110.860	C2	C4	C6	104.720
C2	C4	H8	107.392	C2	C4	H10	110.860
C3	C2	C4	108.731	C3	C5	C6	103.960
C3	C5	H11	113.118	C3	C5	H13	109.942
C4	C6	C5	103.960	C4	C6	H12	113.118
C4	C6	H14	109.942	C5	C3	H7	111.146
C5	C3	H9	115.164	C5	C6	H12	112.770
C5	C6	H14	109.699	C6	C4	H8	111.146
C6	C4	H10	115.164	C6	C5	H11	112.770
C6	C5	H13	109.699	H7	C3	H9	107.336
H8	C4	H10	107.336	H11	C5	H13	107.333
H12	C6	H14	107.333

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CBS-Q

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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)