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	hartrees
Energy at 0K	-270.181258
Energy at 298.15K	-270.190979
HF Energy	-270.181258
Nuclear repulsion energy	234.672318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3017	5.49
2	A	3149	3010	17.64
3	A	3079	2943	21.69
4	A	3069	2934	6.66
5	A	1787	1708	182.73
6	A	1550	1481	3.51
7	A	1496	1430	0.10
8	A	1373	1312	0.06
9	A	1341	1282	3.44
10	A	1253	1198	0.00
11	A	1203	1150	0.31
12	A	1086	1038	0.93
13	A	1005	961	0.48
14	A	928	887	0.78
15	A	844	807	0.12
16	A	743	710	0.69
17	A	588	562	6.34
18	A	223	213	0.06
19	B	3160	3021	28.20
20	B	3151	3012	18.04
21	B	3084	2948	34.46
22	B	3068	2933	4.66
23	B	1541	1473	8.57
24	B	1495	1429	29.33
25	B	1382	1321	1.94
26	B	1332	1273	3.79
27	B	1292	1235	0.14
28	B	1206	1153	6.42
29	B	1203	1150	85.41
30	B	1008	964	17.60
31	B	960	917	1.28
32	B	872	834	11.38
33	B	605	578	3.19
34	B	477	456	4.19
35	B	459	439	5.35
36	B	108	103	6.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.147
C2	0.000	0.000	0.914
C3	0.000	1.239	0.031
C4	0.000	-1.239	0.031
C5	0.291	0.716	-1.382
C6	-0.291	-0.716	-1.382
H7	-1.000	1.694	0.088
H8	1.000	-1.694	0.088
H9	0.709	1.983	0.405
H10	-0.709	-1.983	0.405
H11	-0.138	1.342	-2.168
H12	0.138	-1.342	-2.168
H13	1.375	0.675	-1.550
H14	-1.375	-0.675	-1.550

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2327	2.4520	2.4520	3.6118	3.6118	2.8471	2.8471	2.7335	2.7335	4.5207	4.5207	4.0015	4.0015
C2	1.2327		1.5217	1.5217	2.4221	2.4221	2.1334	2.1334	2.1671	2.1671	3.3645	3.3645	2.9013	2.9013
C3	2.4520	1.5217		2.4785	1.5343	2.4293	1.1001	3.0995	1.0938	3.3208	2.2056	3.3939	2.1700	2.8378
C4	2.4520	1.5217	2.4785		2.4293	1.5343	3.0995	1.1001	3.3208	1.0938	3.3939	2.2056	2.8378	2.1700
C5	3.6118	2.4221	1.5343	2.4293		1.5452	2.1875	2.9102	2.2298	3.3876	1.0935	2.2084	1.0977	2.1766
C6	3.6118	2.4221	2.4293	1.5343	1.5452		2.9102	2.1875	3.3876	2.2298	2.2084	1.0935	2.1766	1.0977
H7	2.8471	2.1334	1.1001	3.0995	2.1875	2.9102		3.9343	1.7623	3.7023	2.4407	3.9505	3.0601	2.9044
H8	2.8471	2.1334	3.0995	1.1001	2.9102	2.1875	3.9343		3.7023	1.7623	3.9505	2.4407	2.9044	3.0601
H9	2.7335	2.1671	1.0938	3.3208	2.2298	3.3876	1.7623	3.7023		4.2127	2.7834	4.2431	2.4447	3.9026
H10	2.7335	2.1671	3.3208	1.0938	3.3876	2.2298	3.7023	1.7623	4.2127		4.2431	2.7834	3.9026	2.4447
H11	4.5207	3.3645	2.2056	3.3939	1.0935	2.2084	2.4407	3.9505	2.7834	4.2431		2.6990	1.7658	2.4453
H12	4.5207	3.3645	3.3939	2.2056	2.2084	1.0935	3.9505	2.4407	4.2431	2.7834	2.6990		2.4453	1.7658
H13	4.0015	2.9013	2.1700	2.8378	1.0977	2.1766	3.0601	2.9044	2.4447	3.9026	1.7658	2.4453		3.0633
H14	4.0015	2.9013	2.8378	2.1700	2.1766	1.0977	2.9044	3.0601	3.9026	2.4447	2.4453	1.7658	3.0633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.475	O1	C2	C4	125.475
C2	C3	C5	104.853	C2	C3	H7	107.836
C2	C3	H9	110.840	C2	C4	C6	104.853
C2	C4	H8	107.836	C2	C4	H10	110.840
C3	C2	C4	109.050	C3	C5	C6	104.158
C3	C5	H11	113.072	C3	C5	H13	109.966
C4	C6	C5	104.158	C4	C6	H12	113.072
C4	C6	H14	109.966	C5	C3	H7	111.205
C5	C3	H9	115.061	C5	C6	H12	112.509
C5	C6	H14	109.729	C6	C4	H8	111.205
C6	C4	H10	115.061	C6	C5	H11	112.509
C6	C5	H13	109.729	H7	C3	H9	106.885
H8	C4	H10	106.885	H11	C5	H13	107.392
H12	C6	H14	107.392

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBE1PBE/6-31G

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	-0.430
2	C	0.367
3	C	-0.393
4	C	-0.393
5	C	-0.342
6	C	-0.342
7	H	0.208
8	H	0.208
9	H	0.206
10	H	0.206
11	H	0.175
12	H	0.175
13	H	0.176
14	H	0.176

	x	y	z
x	6.247	0.018	0.000
y	0.018	7.529	0.000
z	0.000	0.000	8.432

<r²>	153.715
(<r²>)^1/2	12.398

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)