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	hartrees
Energy at 0K	-268.963412
Energy at 298.15K	-268.973379
HF Energy	-268.963412
Nuclear repulsion energy	237.173848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	2952	4.91
2	A	3223	2934	38.41
3	A	3168	2884	17.36
4	A	3160	2877	9.18
5	A	2002	1822	342.48
6	A	1634	1488	0.86
7	A	1577	1436	0.28
8	A	1467	1335	0.47
9	A	1431	1303	0.02
10	A	1328	1209	0.04
11	A	1283	1168	2.53
12	A	1096	998	0.25
13	A	1045	951	0.01
14	A	950	865	0.15
15	A	877	799	1.01
16	A	763	695	0.27
17	A	607	552	6.27
18	A	254	231	0.06
19	B	3243	2953	38.86
20	B	3226	2937	51.59
21	B	3170	2886	47.05
22	B	3164	2881	17.52
23	B	1618	1473	3.77
24	B	1578	1437	18.23
25	B	1465	1334	1.89
26	B	1425	1297	8.99
27	B	1365	1243	0.58
28	B	1276	1162	13.89
29	B	1265	1152	48.11
30	B	1030	937	7.60
31	B	995	906	1.69
32	B	912	830	6.71
33	B	627	571	3.02
34	B	512	466	9.19
35	B	489	445	6.59
36	B	101	92	6.18

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.105
C2	0.000	0.000	0.921
C3	0.000	1.236	0.035
C4	0.000	-1.236	0.035
C5	0.303	0.706	-1.369
C6	-0.303	-0.706	-1.369
H7	-0.997	1.663	0.084
H8	0.997	-1.663	0.084
H9	0.691	1.979	0.406
H10	-0.691	-1.979	0.406
H11	-0.096	1.333	-2.154
H12	0.096	-1.333	-2.154
H13	1.376	0.644	-1.517
H14	-1.376	-0.644	-1.517

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1831	2.4108	2.4108	3.5571	3.5571	2.8007	2.8007	2.6976	2.6976	4.4634	4.4634	3.9272	3.9272
C2	1.1831		1.5211	1.5211	2.4155	2.4155	2.1126	2.1126	2.1584	2.1584	3.3534	3.3534	2.8729	2.8729
C3	2.4108	1.5211		2.4719	1.5302	2.4151	1.0863	3.0666	1.0806	3.3092	2.1929	3.3765	2.1568	2.7990
C4	2.4108	1.5211	2.4719		2.4151	1.5302	3.0666	1.0863	3.3092	1.0806	3.3765	2.1929	2.7990	2.1568
C5	3.5571	2.4155	1.5302	2.4151		1.5369	2.1719	2.8649	2.2183	3.3687	1.0813	2.1954	1.0853	2.1596
C6	3.5571	2.4155	2.4151	1.5302	1.5369		2.8649	2.1719	3.3687	2.2183	2.1954	1.0813	2.1596	1.0853
H7	2.8007	2.1126	1.0863	3.0666	2.1719	2.8649		3.8791	1.7477	3.6694	2.4353	3.8968	3.0392	2.8337
H8	2.8007	2.1126	3.0666	1.0863	2.8649	2.1719	3.8791		3.6694	1.7477	3.8968	2.4353	2.8337	3.0392
H9	2.6976	2.1584	1.0806	3.3092	2.2183	3.3687	1.7477	3.6694		4.1921	2.7552	4.2286	2.4394	3.8537
H10	2.6976	2.1584	3.3092	1.0806	3.3687	2.2183	3.6694	1.7477	4.1921		4.2286	2.7552	3.8537	2.4394
H11	4.4634	3.3534	2.1929	3.3765	1.0813	2.1954	2.4353	3.8968	2.7552	4.2286		2.6738	1.7459	2.4403
H12	4.4634	3.3534	3.3765	2.1929	2.1954	1.0813	3.8968	2.4353	4.2286	2.7552	2.6738		2.4403	1.7459
H13	3.9272	2.8729	2.1568	2.7990	1.0853	2.1596	3.0392	2.8337	2.4394	3.8537	1.7459	2.4403		3.0386
H14	3.9272	2.8729	2.7990	2.1568	2.1596	1.0853	2.8337	3.0392	3.8537	2.4394	2.4403	1.7459	3.0386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.657	O1	C2	C4	125.657
C2	C3	C5	104.672	C2	C3	H7	107.056
C2	C3	H9	110.980	C2	C4	C6	104.672
C2	C4	H8	107.056	C2	C4	H10	110.980
C3	C2	C4	108.686	C3	C5	C6	103.893
C3	C5	H11	113.095	C3	C5	H13	109.936
C4	C6	C5	103.893	C4	C6	H12	113.095
C4	C6	H14	109.936	C5	C3	H7	111.082
C5	C3	H9	115.268	C5	C6	H12	112.818
C5	C6	H14	109.692	C6	C4	H8	111.082
C6	C4	H10	115.268	C6	C5	H11	112.818
C6	C5	H13	109.692	H7	C3	H9	107.518
H8	C4	H10	107.518	H11	C5	H13	107.384
H12	C6	H14	107.384

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/aug-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	-0.871
2	C	0.512
3	C	-0.418
4	C	-0.418
5	C	-0.517
6	C	-0.517
7	H	0.245
8	H	0.245
9	H	0.325
10	H	0.325
11	H	0.314
12	H	0.314
13	H	0.230
14	H	0.230

	x	y	z
x	7.021	0.098	0.000
y	0.098	8.523	0.000
z	0.000	0.000	9.311

<r²>	151.395
(<r²>)^1/2	12.304

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)