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	hartrees
Energy at 0K	-270.496565
Energy at 298.15K	-270.506164
HF Energy	-270.496565
Nuclear repulsion energy	235.581998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3006	5.20
2	A	3113	2993	19.13
3	A	3051	2933	24.81
4	A	3044	2927	3.18
5	A	1860	1789	217.38
6	A	1502	1444	1.11
7	A	1441	1386	0.06
8	A	1340	1288	0.45
9	A	1303	1252	1.29
10	A	1217	1170	0.02
11	A	1173	1128	0.23
12	A	1046	1005	0.66
13	A	956	919	0.19
14	A	911	876	0.38
15	A	815	783	1.24
16	A	710	682	0.85
17	A	561	539	5.03
18	A	231	222	0.09
19	B	3127	3007	22.01
20	B	3118	2997	25.97
21	B	3056	2938	34.97
22	B	3044	2927	5.62
23	B	1488	1431	4.22
24	B	1441	1385	17.57
25	B	1339	1287	3.99
26	B	1293	1243	6.50
27	B	1249	1201	3.31
28	B	1162	1117	18.11
29	B	1153	1109	57.81
30	B	980	942	8.98
31	B	921	886	0.74
32	B	844	812	10.72
33	B	583	561	2.81
34	B	472	454	4.44
35	B	452	434	3.11
36	B	103	99	4.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.129
C2	0.000	0.000	0.926
C3	0.000	1.238	0.028
C4	0.000	-1.238	0.028
C5	0.302	0.708	-1.375
C6	-0.302	-0.708	-1.375
H7	-1.009	1.670	0.079
H8	1.009	-1.670	0.079
H9	0.689	1.997	0.407
H10	-0.689	-1.997	0.407
H11	-0.100	1.340	-2.172
H12	0.100	-1.340	-2.172
H13	1.387	0.648	-1.526
H14	-1.387	-0.648	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2027	2.4382	2.4382	3.5876	3.5876	2.8300	2.8300	2.7257	2.7257	4.5055	4.5055	3.9621	3.9621
C2	1.2027		1.5295	1.5295	2.4267	2.4267	2.1272	2.1272	2.1756	2.1756	3.3766	3.3766	2.8904	2.8904
C3	2.4382	1.5295		2.4766	1.5303	2.4189	1.0987	3.0789	1.0926	3.3296	2.2048	3.3906	2.1650	2.8099
C4	2.4382	1.5295	2.4766		2.4189	1.5303	3.0789	1.0987	3.3296	1.0926	3.3906	2.2048	2.8099	2.1650
C5	3.5876	2.4267	1.5303	2.4189		1.5404	2.1814	2.8762	2.2328	3.3879	1.0929	2.2068	1.0968	2.1712
C6	3.5876	2.4267	2.4189	1.5303	1.5404		2.8762	2.1814	3.3879	2.2328	2.2068	1.0929	2.1712	1.0968
H7	2.8300	2.1272	1.0987	3.0789	2.1814	2.8762		3.9025	1.7599	3.6959	2.4500	3.9185	3.0595	2.8445
H8	2.8300	2.1272	3.0789	1.0987	2.8762	2.1814	3.9025		3.6959	1.7599	3.9185	2.4500	2.8445	3.0595
H9	2.7257	2.1756	1.0926	3.3296	2.2328	3.3879	1.7599	3.6959		4.2254	2.7755	4.2579	2.4581	3.8780
H10	2.7257	2.1756	3.3296	1.0926	3.3879	2.2328	3.6959	1.7599	4.2254		4.2579	2.7755	3.8780	2.4581
H11	4.5055	3.3766	2.2048	3.3906	1.0929	2.2068	2.4500	3.9185	2.7755	4.2579		2.6865	1.7624	2.4541
H12	4.5055	3.3766	3.3906	2.2048	2.2068	1.0929	3.9185	2.4500	4.2579	2.7755	2.6865		2.4541	1.7624
H13	3.9621	2.8904	2.1650	2.8099	1.0968	2.1712	3.0595	2.8445	2.4581	3.8780	1.7624	2.4541		3.0611
H14	3.9621	2.8904	2.8099	2.1650	2.1712	1.0968	2.8445	3.0595	3.8780	2.4581	2.4541	1.7624	3.0611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.942	O1	C2	C4	125.942
C2	C3	C5	104.954	C2	C3	H7	106.928
C2	C3	H9	111.048	C2	C4	C6	104.954
C2	C4	H8	106.928	C2	C4	H10	111.048
C3	C2	C4	108.117	C3	C5	C6	103.947
C3	C5	H11	113.332	C3	C5	H13	109.900
C4	C6	C5	103.947	C4	C6	H12	113.332
C4	C6	H14	109.900	C5	C3	H7	111.082
C5	C3	H9	115.691	C5	C6	H12	112.760
C5	C6	H14	109.690	C6	C4	H8	111.082
C6	C4	H10	115.691	C6	C5	H11	112.760
C6	C5	H13	109.690	H7	C3	H9	106.863
H8	C4	H10	106.863	H11	C5	H13	107.193
H12	C6	H14	107.193

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.332
2	C	0.422
3	C	-0.359
4	C	-0.359
5	C	-0.265
6	C	-0.265
7	H	0.158
8	H	0.158
9	H	0.155
10	H	0.155
11	H	0.132
12	H	0.132
13	H	0.134
14	H	0.134

	x	y	z
x	6.624	0.061	0.000
y	0.061	8.145	0.000
z	0.000	0.000	8.734

<r²>	152.250
(<r²>)^1/2	12.339

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)