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	hartrees
Energy at 0K	-268.931635
Energy at 298.15K	-268.941593
HF Energy	-268.931635
Nuclear repulsion energy	236.865830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	2950	6.06
2	A	3229	2933	37.60
3	A	3173	2882	16.86
4	A	3167	2877	12.96
5	A	2019	1835	332.75
6	A	1633	1484	0.96
7	A	1576	1432	0.32
8	A	1467	1333	0.20
9	A	1431	1300	0.03
10	A	1326	1204	0.07
11	A	1284	1167	2.13
12	A	1097	997	0.35
13	A	1044	948	0.04
14	A	952	865	0.29
15	A	878	798	0.61
16	A	765	695	0.17
17	A	606	551	5.96
18	A	253	230	0.07
19	B	3248	2951	46.68
20	B	3232	2937	53.15
21	B	3174	2884	49.19
22	B	3169	2879	20.11
23	B	1616	1468	4.37
24	B	1577	1433	19.48
25	B	1462	1329	1.92
26	B	1426	1295	12.22
27	B	1365	1240	0.92
28	B	1276	1159	20.79
29	B	1266	1150	46.57
30	B	1030	936	10.66
31	B	996	905	1.47
32	B	912	828	6.88
33	B	626	569	3.28
34	B	511	464	8.53
35	B	489	444	7.39
36	B	102	92	5.92

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.106
C2	0.000	0.000	0.923
C3	0.000	1.237	0.035
C4	0.000	-1.237	0.035
C5	0.303	0.707	-1.370
C6	-0.303	-0.707	-1.370
H7	-0.998	1.668	0.084
H8	0.998	-1.668	0.084
H9	0.695	1.980	0.408
H10	-0.695	-1.980	0.408
H11	-0.096	1.336	-2.157
H12	0.096	-1.336	-2.157
H13	1.379	0.644	-1.518
H14	-1.379	-0.644	-1.518

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1833	2.4128	2.4128	3.5611	3.5611	2.8052	2.8052	2.6990	2.6990	4.4693	4.4693	3.9314	3.9314
C2	1.1833		1.5231	1.5231	2.4193	2.4193	2.1175	2.1175	2.1601	2.1601	3.3591	3.3591	2.8770	2.8770
C3	2.4128	1.5231		2.4746	1.5324	2.4184	1.0884	3.0728	1.0829	3.3120	2.1968	3.3818	2.1600	2.8025
C4	2.4128	1.5231	2.4746		2.4184	1.5324	3.0728	1.0884	3.3120	1.0829	3.3818	2.1968	2.8025	2.1600
C5	3.5611	2.4193	1.5324	2.4184		1.5392	2.1757	2.8712	2.2217	3.3733	1.0835	2.1991	1.0875	2.1628
C6	3.5611	2.4193	2.4184	1.5324	1.5392		2.8712	2.1757	3.3733	2.2217	2.1991	1.0835	2.1628	1.0875
H7	2.8052	2.1175	1.0884	3.0728	2.1757	2.8712		3.8884	1.7513	3.6749	2.4392	3.9049	3.0442	2.8393
H8	2.8052	2.1175	3.0728	1.0884	2.8712	2.1757	3.8884		3.6749	1.7513	3.9049	2.4392	2.8393	3.0442
H9	2.6990	2.1601	1.0829	3.3120	2.2217	3.3733	1.7513	3.6749		4.1956	2.7611	4.2346	2.4421	3.8594
H10	2.6990	2.1601	3.3120	1.0829	3.3733	2.2217	3.6749	1.7513	4.1956		4.2346	2.7611	3.8594	2.4421
H11	4.4693	3.3591	2.1968	3.3818	1.0835	2.1991	2.4392	3.9049	2.7611	4.2346		2.6783	1.7500	2.4439
H12	4.4693	3.3591	3.3818	2.1968	2.1991	1.0835	3.9049	2.4392	4.2346	2.7611	2.6783		2.4439	1.7500
H13	3.9314	2.8770	2.1600	2.8025	1.0875	2.1628	3.0442	2.8393	2.4421	3.8594	1.7500	2.4439		3.0437
H14	3.9314	2.8770	2.8025	2.1600	2.1628	1.0875	2.8393	3.0442	3.8594	2.4421	2.4439	1.7500	3.0437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.672	O1	C2	C4	125.672
C2	C3	C5	104.708	C2	C3	H7	107.182
C2	C3	H9	110.839	C2	C4	C6	104.708
C2	C4	H8	107.182	C2	C4	H10	110.839
C3	C2	C4	108.657	C3	C5	C6	103.880
C3	C5	H11	113.122	C3	C5	H13	109.911
C4	C6	C5	103.880	C4	C6	H12	113.122
C4	C6	H14	109.911	C5	C3	H7	111.102
C5	C3	H9	115.236	C5	C6	H12	112.811
C5	C6	H14	109.654	C6	C4	H8	111.102
C6	C4	H10	115.236	C6	C5	H11	112.811
C6	C5	H13	109.654	H7	C3	H9	107.521
H8	C4	H10	107.521	H11	C5	H13	107.433
H12	C6	H14	107.433

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/6-311G**

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	-0.405
2	C	0.303
3	C	-0.222
4	C	-0.222
5	C	-0.208
6	C	-0.208
7	H	0.130
8	H	0.130
9	H	0.135
10	H	0.135
11	H	0.110
12	H	0.110
13	H	0.106
14	H	0.106

	x	y	z
x	6.487	0.063	0.000
y	0.063	7.790	0.000
z	0.000	0.000	8.447

<r²>	151.681
(<r²>)^1/2	12.316

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)