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	hartrees
Energy at 0K	-270.584550
Energy at 298.15K	-270.594267
HF Energy	-270.584550
Nuclear repulsion energy	236.265941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	2998	8.69
2	A	3129	2991	18.01
3	A	3066	2931	25.59
4	A	3061	2926	1.07
5	A	1865	1783	255.03
6	A	1524	1457	2.04
7	A	1465	1401	0.03
8	A	1353	1293	0.09
9	A	1319	1261	1.80
10	A	1229	1175	0.10
11	A	1185	1133	0.46
12	A	1049	1003	0.62
13	A	978	935	0.13
14	A	911	871	0.58
15	A	823	787	1.46
16	A	724	692	1.29
17	A	578	553	5.24
18	A	237	227	0.11
19	B	3139	3001	30.25
20	B	3131	2993	22.56
21	B	3071	2936	39.13
22	B	3061	2927	6.58
23	B	1509	1443	5.63
24	B	1465	1400	22.13
25	B	1349	1289	1.73
26	B	1309	1251	9.91
27	B	1272	1216	1.52
28	B	1184	1132	6.68
29	B	1171	1119	68.99
30	B	984	941	9.78
31	B	935	894	0.95
32	B	856	818	9.82
33	B	594	568	2.50
34	B	483	462	3.24
35	B	462	442	5.57
36	B	111	106	5.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.122
C2	0.000	0.000	0.923
C3	0.000	1.236	0.031
C4	0.000	-1.236	0.031
C5	0.299	0.708	-1.373
C6	-0.299	-0.708	-1.373
H7	-1.001	1.672	0.083
H8	1.001	-1.672	0.083
H9	0.699	1.981	0.405
H10	-0.699	-1.981	0.405
H11	-0.111	1.336	-2.162
H12	0.111	-1.336	-2.162
H13	1.378	0.651	-1.527
H14	-1.378	-0.651	-1.527

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1984	2.4290	2.4290	3.5783	3.5783	2.8202	2.8202	2.7130	2.7130	4.4884	4.4884	3.9537	3.9537
C2	1.1984		1.5247	1.5247	2.4215	2.4215	2.1223	2.1223	2.1637	2.1637	3.3637	3.3637	2.8851	2.8851
C3	2.4290	1.5247		2.4725	1.5294	2.4169	1.0932	3.0766	1.0878	3.3134	2.1978	3.3816	2.1604	2.8080
C4	2.4290	1.5247	2.4725		2.4169	1.5294	3.0766	1.0932	3.3134	1.0878	3.3816	2.1978	2.8080	2.1604
C5	3.5783	2.4215	1.5294	2.4169		1.5373	2.1772	2.8779	2.2229	3.3747	1.0882	2.1988	1.0917	2.1638
C6	3.5783	2.4215	2.4169	1.5294	1.5373		2.8779	2.1772	3.3747	2.2229	2.1988	1.0882	2.1638	1.0917
H7	2.8202	2.1223	1.0932	3.0766	2.1772	2.8779		3.8982	1.7577	3.6798	2.4385	3.9150	3.0489	2.8515
H8	2.8202	2.1223	3.0766	1.0932	2.8779	2.1772	3.8982		3.6798	1.7577	3.9150	2.4385	2.8515	3.0489
H9	2.7130	2.1637	1.0878	3.3134	2.2229	3.3747	1.7577	3.6798		4.2014	2.7680	4.2348	2.4414	3.8692
H10	2.7130	2.1637	3.3134	1.0878	3.3747	2.2229	3.6798	1.7577	4.2014		4.2348	2.7680	3.8692	2.4414
H11	4.4884	3.3637	2.1978	3.3816	1.0882	2.1988	2.4385	3.9150	2.7680	4.2348		2.6806	1.7582	2.4401
H12	4.4884	3.3637	3.3816	2.1978	2.1988	1.0882	3.9150	2.4385	4.2348	2.7680	2.6806		2.4401	1.7582
H13	3.9537	2.8851	2.1604	2.8080	1.0917	2.1638	3.0489	2.8515	2.4414	3.8692	1.7582	2.4401		3.0479
H14	3.9537	2.8851	2.8080	2.1604	2.1638	1.0917	2.8515	3.0489	3.8692	2.4414	2.4401	1.7582	3.0479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.824	O1	C2	C4	125.824
C2	C3	C5	104.913	C2	C3	H7	107.181
C2	C3	H9	110.718	C2	C4	C6	104.913
C2	C4	H8	107.181	C2	C4	H10	110.718
C3	C2	C4	108.353	C3	C5	C6	104.016
C3	C5	H11	113.127	C3	C5	H13	109.896
C4	C6	C5	104.016	C4	C6	H12	113.127
C4	C6	H14	109.896	C5	C3	H7	111.146
C5	C3	H9	115.239	C5	C6	H12	112.632
C5	C6	H14	109.616	C6	C4	H8	111.146
C6	C4	H10	115.239	C6	C5	H11	112.632
C6	C5	H13	109.616	H7	C3	H9	107.396
H8	C4	H10	107.396	H11	C5	H13	107.522
H12	C6	H14	107.522

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.273
2	C	0.183
3	C	-0.181
4	C	-0.181
5	C	-0.174
6	C	-0.174
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.096
12	H	0.096
13	H	0.091
14	H	0.091

	x	y	z
x	7.085	0.082	0.000
y	0.082	8.735	0.000
z	0.000	0.000	9.407

<r²>	151.908
(<r²>)^1/2	12.325

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)