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	hartrees
Energy at 0K	-266.745543
Energy at 298.15K	-266.754916
HF Energy	-266.630961
Nuclear repulsion energy	230.146975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3504	0.57
2	A	3491	3491	0.01
3	A	3393	3393	2.49
4	A	3379	3379	2.43
5	A	1842	1842	32.71
6	A	1707	1707	0.00
7	A	1669	1669	0.10
8	A	1506	1506	2.16
9	A	1456	1456	0.01
10	A	1353	1353	0.33
11	A	1306	1306	0.09
12	A	1157	1157	0.71
13	A	1086	1086	0.08
14	A	990	990	0.04
15	A	873	873	0.03
16	A	785	785	1.25
17	A	596	596	0.35
18	A	218	218	0.00
19	B	3511	3511	4.47
20	B	3492	3492	0.41
21	B	3392	3392	3.17
22	B	3377	3377	0.58
23	B	1695	1695	0.49
24	B	1669	1669	3.96
25	B	1496	1496	3.73
26	B	1434	1434	0.99
27	B	1380	1380	0.15
28	B	1257	1257	0.62
29	B	1221	1221	60.58
30	B	1074	1074	7.87
31	B	1021	1021	0.70
32	B	910	910	6.35
33	B	617	617	2.33
34	B	465	465	4.05
35	B	455	455	1.86
36	B	92	92	1.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.201
C2	0.000	0.000	0.950
C3	0.000	1.276	0.021
C4	0.000	-1.276	0.021
C5	0.291	0.726	-1.406
C6	-0.291	-0.726	-1.406
H7	-0.997	1.748	0.066
H8	0.997	-1.748	0.066
H9	0.742	2.016	0.361
H10	-0.742	-2.016	0.361
H11	-0.160	1.349	-2.195
H12	0.160	-1.349	-2.195
H13	1.379	0.690	-1.578
H14	-1.379	-0.690	-1.578

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2505	2.5257	2.5257	3.6906	3.6906	2.9339	2.9339	2.8287	2.8287	4.6006	4.6006	4.0817	4.0817
C2	1.2505		1.5783	1.5783	2.4826	2.4826	2.1981	2.1981	2.2279	2.2279	3.4258	3.4258	2.9617	2.9617
C3	2.5257	1.5783		2.5514	1.5563	2.4756	1.1039	3.1843	1.1019	3.3917	2.2226	3.4385	2.1913	2.8851
C4	2.5257	1.5783	2.5514		2.4756	1.5563	3.1843	1.1039	3.3917	1.1019	3.4385	2.2226	2.8851	2.1913
C5	3.6906	2.4826	1.5563	2.4756		1.5646	2.2062	2.9645	2.2337	3.4219	1.1014	2.2239	1.1022	2.1960
C6	3.6906	2.4826	2.4756	1.5563	1.5646		2.9645	2.2062	3.4219	2.2337	2.2239	1.1014	2.1960	1.1022
H7	2.9339	2.1981	1.1039	3.1843	2.2062	2.9645		4.0247	1.7834	3.7849	2.4431	4.0051	3.0765	2.9658
H8	2.9339	2.1981	3.1843	1.1039	2.9645	2.2062	4.0247		3.7849	1.7834	4.0051	2.4431	2.9658	3.0765
H9	2.8287	2.2279	1.1019	3.3917	2.2337	3.4219	1.7834	3.7849		4.2970	2.7910	4.2654	2.4343	3.9475
H10	2.8287	2.2279	3.3917	1.1019	3.4219	2.2337	3.7849	1.7834	4.2970		4.2654	2.7910	3.9475	2.4343
H11	4.6006	3.4258	2.2226	3.4385	1.1014	2.2239	2.4431	4.0051	2.7910	4.2654		2.7168	1.7838	2.4539
H12	4.6006	3.4258	3.4385	2.2226	2.2239	1.1014	4.0051	2.4431	4.2654	2.7910	2.7168		2.4539	1.7838
H13	4.0817	2.9617	2.1913	2.8851	1.1022	2.1960	3.0765	2.9658	2.4343	3.9475	1.7838	2.4539		3.0835
H14	4.0817	2.9617	2.8851	2.1913	2.1960	1.1022	2.9658	3.0765	3.9475	2.4343	2.4539	1.7838	3.0835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.072	O1	C2	C4	126.072
C2	C3	C5	104.743	C2	C3	H7	108.786
C2	C3	H9	111.208	C2	C4	C6	104.743
C2	C4	H8	108.786	C2	C4	H10	111.208
C3	C2	C4	107.856	C3	C5	C6	104.976
C3	C5	H11	112.370	C3	C5	H13	109.844
C4	C6	C5	104.976	C4	C6	H12	112.370
C4	C6	H14	109.844	C5	C3	H7	110.913
C5	C3	H9	113.232	C5	C6	H12	111.884
C5	C6	H14	109.649	C6	C4	H8	110.913
C6	C4	H10	113.232	C6	C5	H11	111.884
C6	C5	H13	109.649	H7	C3	H9	107.897
H8	C4	H10	107.897	H11	C5	H13	108.088
H12	C6	H14	108.088

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/STO-3G

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	-0.178
2	C	0.161
3	C	-0.147
4	C	-0.147
5	C	-0.120
6	C	-0.120
7	H	0.072
8	H	0.072
9	H	0.074
10	H	0.074
11	H	0.066
12	H	0.066
13	H	0.064
14	H	0.064

	x	y	z
x	3.348	0.011	0.000
y	0.011	4.220	0.000
z	0.000	0.000	4.926

<r²>	157.397
(<r²>)^1/2	12.546

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)