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	hartrees
Energy at 0K	-48.974538
Energy at 298.15K	-48.984152
HF Energy	-48.974538
Nuclear repulsion energy	125.815883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	2999	9.08
2	A	3067	2989	31.87
3	A	3002	2925	25.87
4	A	2997	2920	18.34
5	A	1683	1640	198.07
6	A	1530	1491	2.65
7	A	1479	1441	0.04
8	A	1343	1309	0.26
9	A	1314	1280	0.86
10	A	1223	1192	0.00
11	A	1177	1147	0.88
12	A	1050	1023	0.95
13	A	986	961	0.41
14	A	890	868	0.84
15	A	813	792	0.23
16	A	719	701	0.83
17	A	569	554	6.19
18	A	216	211	0.07
19	B	3083	3004	70.40
20	B	3070	2992	37.92
21	B	3003	2926	51.81
22	B	2995	2919	17.55
23	B	1520	1481	6.83
24	B	1479	1441	28.39
25	B	1350	1316	2.87
26	B	1305	1272	4.22
27	B	1262	1229	0.16
28	B	1179	1149	3.50
29	B	1166	1137	75.75
30	B	974	949	18.71
31	B	931	907	1.04
32	B	844	823	9.35
33	B	587	573	2.47
34	B	460	448	3.33
35	B	443	432	6.61
36	B	99	96	6.77

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.178
C2	0.000	0.000	0.926
C3	0.000	1.259	0.031
C4	0.000	-1.259	0.031
C5	0.292	0.727	-1.401
C6	-0.292	-0.727	-1.401
H7	-1.000	1.717	0.091
H8	1.000	-1.717	0.091
H9	0.715	2.000	0.404
H10	-0.715	-2.000	0.404
H11	-0.148	1.353	-2.186
H12	0.148	-1.353	-2.186
H13	1.377	0.693	-1.577
H14	-1.377	-0.693	-1.577

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2521	2.4891	2.4891	3.6642	3.6642	2.8818	2.8818	2.7676	2.7676	4.5715	4.5715	4.0594	4.0594
C2	1.2521		1.5446	1.5446	2.4557	2.4557	2.1555	2.1555	2.1875	2.1875	3.3967	3.3967	2.9399	2.9399
C3	2.4891	1.5446		2.5174	1.5554	2.4653	1.1018	3.1402	1.0960	3.3575	2.2235	3.4290	2.1912	2.8795
C4	2.4891	1.5446	2.5174		2.4653	1.5554	3.1402	1.1018	3.3575	1.0960	3.4290	2.2235	2.8795	2.1912
C5	3.6642	2.4557	1.5554	2.4653		1.5663	2.2086	2.9500	2.2500	3.4223	1.0962	2.2278	1.0998	2.1984
C6	3.6642	2.4557	2.4653	1.5554	1.5663		2.9500	2.2086	3.4223	2.2500	2.2278	1.0962	2.1984	1.0998
H7	2.8818	2.1555	1.1018	3.1402	2.2086	2.9500		3.9746	1.7662	3.7419	2.4584	3.9915	3.0793	2.9558
H8	2.8818	2.1555	3.1402	1.1018	2.9500	2.2086	3.9746		3.7419	1.7662	3.9915	2.4584	2.9558	3.0793
H9	2.7676	2.1875	1.0960	3.3575	2.2500	3.4223	1.7662	3.7419		4.2489	2.8059	4.2755	2.4645	3.9446
H10	2.7676	2.1875	3.3575	1.0960	3.4223	2.2500	3.7419	1.7662	4.2489		4.2755	2.8059	3.9446	2.4645
H11	4.5715	3.3967	2.2235	3.4290	1.0962	2.2278	2.4584	3.9915	2.8059	4.2755		2.7229	1.7697	2.4638
H12	4.5715	3.3967	3.4290	2.2235	2.2278	1.0962	3.9915	2.4584	4.2755	2.8059	2.7229		2.4638	1.7697
H13	4.0594	2.9399	2.1912	2.8795	1.0998	2.1984	3.0793	2.9558	2.4645	3.9446	1.7697	2.4638		3.0835
H14	4.0594	2.9399	2.8795	2.1912	2.1984	1.0998	2.9558	3.0793	3.9446	2.4645	2.4638	1.7697	3.0835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.425	O1	C2	C4	125.425
C2	C3	C5	104.773	C2	C3	H7	107.906
C2	C3	H9	110.725	C2	C4	C6	104.773
C2	C4	H8	107.906	C2	C4	H10	110.725
C3	C2	C4	109.150	C3	C5	C6	104.325
C3	C5	H11	112.836	C3	C5	H13	110.042
C4	C6	C5	104.325	C4	C6	H12	112.836
C4	C6	H14	110.042	C5	C3	H7	111.303
C5	C3	H9	115.022	C5	C6	H12	112.392
C5	C6	H14	109.851	C6	C4	H8	111.303
C6	C4	H10	115.022	C6	C5	H11	112.392
C6	C5	H13	109.851	H7	C3	H9	106.954
H8	C4	H10	106.954	H11	C5	H13	107.392
H12	C6	H14	107.392

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/CEP-121G

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	-0.121
2	C	0.070
3	C	-0.347
4	C	-0.347
5	C	-0.268
6	C	-0.268
7	H	0.173
8	H	0.173
9	H	0.176
10	H	0.176
11	H	0.148
12	H	0.148
13	H	0.143
14	H	0.143

	x	y	z
x	6.982	0.041	0.000
y	0.041	8.517	0.000
z	0.000	0.000	9.364

<r²>	129.838
(<r²>)^1/2	11.395

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)