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	hartrees
Energy at 0K	-269.724502
Energy at 298.15K	-269.734209
HF Energy	-268.864497
Nuclear repulsion energy	235.120238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	2986	5.05
2	A	3142	2974	17.37
3	A	3084	2919	20.61
4	A	3080	2915	3.50
5	A	1895	1794	169.94
6	A	1566	1483	1.30
7	A	1515	1434	0.11
8	A	1391	1316	0.11
9	A	1354	1282	1.22
10	A	1262	1194	0.14
11	A	1218	1153	0.34
12	A	1071	1014	0.63
13	A	998	945	0.15
14	A	931	881	0.40
15	A	847	802	0.35
16	A	743	704	0.85
17	A	582	551	4.13
18	A	242	229	0.04
19	B	3156	2988	26.70
20	B	3147	2979	24.35
21	B	3087	2922	31.99
22	B	3079	2914	7.85
23	B	1552	1469	5.36
24	B	1516	1435	18.27
25	B	1387	1313	1.98
26	B	1345	1273	11.09
27	B	1291	1222	1.75
28	B	1218	1153	63.17
29	B	1202	1138	0.83
30	B	1001	947	10.38
31	B	955	904	0.74
32	B	876	829	7.35
33	B	598	566	2.30
34	B	480	454	5.87
35	B	461	436	4.89
36	B	97	92	4.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.133
C2	0.000	0.000	0.920
C3	0.000	1.243	0.029
C4	0.000	-1.243	0.029
C5	0.307	0.707	-1.376
C6	-0.307	-0.707	-1.376
H7	-1.005	1.687	0.073
H8	1.005	-1.687	0.073
H9	0.703	1.991	0.409
H10	-0.703	-1.991	0.409
H11	-0.088	1.342	-2.176
H12	0.088	-1.342	-2.176
H13	1.394	0.637	-1.520
H14	-1.394	-0.637	-1.520

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2129	2.4431	2.4431	3.5921	3.5921	2.8457	2.8457	2.7262	2.7262	4.5137	4.5137	3.9618	3.9618
C2	1.2129		1.5288	1.5288	2.4215	2.4215	2.1386	2.1386	2.1729	2.1729	3.3753	3.3753	2.8818	2.8818
C3	2.4431	1.5288		2.4853	1.5346	2.4228	1.1000	3.0978	1.0951	3.3313	2.2092	3.3986	2.1708	2.8070
C4	2.4431	1.5288	2.4853		2.4228	1.5346	3.0978	1.1000	3.3313	1.0951	3.3986	2.2092	2.8070	2.1708
C5	3.5921	2.4215	1.5346	2.4228		1.5422	2.1871	2.8843	2.2339	3.3894	1.0955	2.2107	1.0987	2.1736
C6	3.5921	2.4215	2.4228	1.5346	1.5422		2.8843	2.1871	3.3894	2.2339	2.2107	1.0955	2.1736	1.0987
H7	2.8457	2.1386	1.1000	3.0978	2.1871	2.8843		3.9279	1.7675	3.7062	2.4535	3.9282	3.0660	2.8451
H8	2.8457	2.1386	3.0978	1.1000	2.8843	2.1871	3.9279		3.7062	1.7675	3.9282	2.4535	2.8451	3.0660
H9	2.7262	2.1729	1.0951	3.3313	2.2339	3.3894	1.7675	3.7062		4.2238	2.7802	4.2626	2.4563	3.8771
H10	2.7262	2.1729	3.3313	1.0951	3.3894	2.2339	3.7062	1.7675	4.2238		4.2626	2.7802	3.8771	2.4563
H11	4.5137	3.3753	2.2092	3.3986	1.0955	2.2107	2.4535	3.9282	2.7802	4.2626		2.6895	1.7677	2.4601
H12	4.5137	3.3753	3.3986	2.2092	2.2107	1.0955	3.9282	2.4535	4.2626	2.7802	2.6895		2.4601	1.7677
H13	3.9618	2.8818	2.1708	2.8070	1.0987	2.1736	3.0660	2.8451	2.4563	3.8771	1.7677	2.4601		3.0661
H14	3.9618	2.8818	2.8070	2.1708	2.1736	1.0987	2.8451	3.0660	3.8771	2.4563	2.4601	1.7677	3.0661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.629	O1	C2	C4	125.629
C2	C3	C5	104.457	C2	C3	H7	107.766
C2	C3	H9	110.719	C2	C4	C6	104.457
C2	C4	H8	107.766	C2	C4	H10	110.719
C3	C2	C4	108.742	C3	C5	C6	103.893
C3	C5	H11	113.220	C3	C5	H13	109.943
C4	C6	C5	103.893	C4	C6	H12	113.220
C4	C6	H14	109.943	C5	C3	H7	111.154
C5	C3	H9	115.291	C5	C6	H12	112.784
C5	C6	H14	109.638	C6	C4	H8	111.154
C6	C4	H10	115.291	C6	C5	H11	112.784
C6	C5	H13	109.638	H7	C3	H9	107.255
H8	C4	H10	107.255	H11	C5	H13	107.338
H12	C6	H14	107.338

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCD/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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)