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	hartrees
Energy at 0K	-270.673733
Energy at 298.15K	-270.683365
HF Energy	-270.673733
Nuclear repulsion energy	235.509713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	2996	5.98
2	A	3087	2984	24.85
3	A	3031	2930	24.37
4	A	3024	2923	1.42
5	A	1818	1757	240.14
6	A	1514	1463	1.60
7	A	1455	1406	0.02
8	A	1343	1299	0.13
9	A	1309	1265	1.65
10	A	1223	1182	0.08
11	A	1175	1136	0.50
12	A	1034	1000	0.56
13	A	966	934	0.12
14	A	895	865	0.38
15	A	809	782	1.98
16	A	709	686	1.37
17	A	570	551	5.24
18	A	229	222	0.12
19	B	3100	2997	25.57
20	B	3091	2988	31.58
21	B	3038	2937	41.56
22	B	3024	2923	5.79
23	B	1502	1451	4.40
24	B	1453	1405	19.31
25	B	1348	1303	2.69
26	B	1299	1256	4.97
27	B	1257	1215	1.31
28	B	1170	1131	2.05
29	B	1148	1109	76.88
30	B	971	938	10.01
31	B	927	896	0.85
32	B	843	815	10.68
33	B	590	570	2.57
34	B	474	458	4.77
35	B	454	438	3.32
36	B	103	100	4.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.130
C2	0.000	0.000	0.926
C3	0.000	1.239	0.031
C4	0.000	-1.239	0.031
C5	0.294	0.713	-1.378
C6	-0.294	-0.713	-1.378
H7	-1.002	1.677	0.089
H8	1.002	-1.677	0.089
H9	0.696	1.988	0.407
H10	-0.696	-1.988	0.407
H11	-0.123	1.339	-2.166
H12	0.123	-1.339	-2.166
H13	1.374	0.666	-1.540
H14	-1.374	-0.666	-1.540

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2041	2.4374	2.4374	3.5920	3.5920	2.8246	2.8246	2.7210	2.7210	4.5013	4.5013	3.9750	3.9750
C2	1.2041		1.5286	1.5286	2.4298	2.4298	2.1247	2.1247	2.1690	2.1690	3.3713	3.3713	2.9003	2.9003
C3	2.4374	1.5286		2.4788	1.5330	2.4261	1.0947	3.0838	1.0888	3.3227	2.2028	3.3895	2.1645	2.8263
C4	2.4374	1.5286	2.4788		2.4261	1.5330	3.0838	1.0947	3.3227	1.0888	3.3895	2.2028	2.8263	2.1645
C5	3.5920	2.4298	1.5330	2.4261		1.5432	2.1823	2.8923	2.2299	3.3857	1.0889	2.2045	1.0926	2.1708
C6	3.5920	2.4298	2.4261	1.5330	1.5432		2.8923	2.1823	3.3857	2.2299	2.2045	1.0889	2.1708	1.0926
H7	2.8246	2.1247	1.0947	3.0838	2.1823	2.8923		3.9062	1.7552	3.6907	2.4441	3.9297	3.0530	2.8778
H8	2.8246	2.1247	3.0838	1.0947	2.8923	2.1823	3.9062		3.6907	1.7552	3.9297	2.4441	2.8778	3.0530
H9	2.7210	2.1690	1.0888	3.3227	2.2299	3.3857	1.7552	3.6907		4.2121	2.7771	4.2441	2.4489	3.8883
H10	2.7210	2.1690	3.3227	1.0888	3.3857	2.2299	3.6907	1.7552	4.2121		4.2441	2.7771	3.8883	2.4489
H11	4.5013	3.3713	2.2028	3.3895	1.0889	2.2045	2.4441	3.9297	2.7771	4.2441		2.6884	1.7563	2.4445
H12	4.5013	3.3713	3.3895	2.2028	2.2045	1.0889	3.9297	2.4441	4.2441	2.7771	2.6884		2.4445	1.7563
H13	3.9750	2.9003	2.1645	2.8263	1.0926	2.1708	3.0530	2.8778	2.4489	3.8883	1.7563	2.4445		3.0538
H14	3.9750	2.9003	2.8263	2.1645	2.1708	1.0926	2.8778	3.0530	3.8883	2.4489	2.4445	1.7563	3.0538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.822	O1	C2	C4	125.822
C2	C3	C5	105.057	C2	C3	H7	107.015
C2	C3	H9	110.810	C2	C4	C6	105.057
C2	C4	H8	107.015	C2	C4	H10	110.810
C3	C2	C4	108.357	C3	C5	C6	104.121
C3	C5	H11	113.224	C3	C5	H13	109.922
C4	C6	C5	104.121	C4	C6	H12	113.224
C4	C6	H14	109.922	C5	C3	H7	111.205
C5	C3	H9	115.496	C5	C6	H12	112.616
C5	C6	H14	109.707	C6	C4	H8	111.205
C6	C4	H10	115.496	C6	C5	H11	112.616
C6	C5	H13	109.707	H7	C3	H9	106.996
H8	C4	H10	106.996	H11	C5	H13	107.237
H12	C6	H14	107.237

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/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	-0.267
2	C	0.200
3	C	-0.194
4	C	-0.194
5	C	-0.177
6	C	-0.177
7	H	0.106
8	H	0.106
9	H	0.110
10	H	0.110
11	H	0.098
12	H	0.098
13	H	0.090
14	H	0.090

	x	y	z
x	7.148	0.092	0.000
y	0.092	8.930	0.000
z	0.000	0.000	9.520

<r²>	153.163
(<r²>)^1/2	12.376

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)