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	hartrees
Energy at 0K	-270.533417
Energy at 298.15K	-270.543042
HF Energy	-270.533417
Nuclear repulsion energy	232.943641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3011	10.92
2	A	3125	3003	20.47
3	A	3062	2943	25.67
4	A	3051	2933	16.26
5	A	1714	1648	205.45
6	A	1533	1474	4.58
7	A	1480	1423	0.20
8	A	1353	1300	0.36
9	A	1321	1270	3.74
10	A	1232	1185	0.01
11	A	1185	1139	0.35
12	A	1069	1028	1.28
13	A	989	951	1.11
14	A	906	871	1.46
15	A	824	792	0.02
16	A	729	701	1.10
17	A	576	554	6.34
18	A	224	215	0.01
19	B	3142	3020	67.80
20	B	3126	3005	26.36
21	B	3062	2943	44.02
22	B	3050	2932	13.49
23	B	1524	1465	9.71
24	B	1480	1423	36.59
25	B	1361	1308	0.81
26	B	1312	1261	4.28
27	B	1271	1221	0.23
28	B	1185	1139	32.87
29	B	1179	1133	49.86
30	B	989	951	24.58
31	B	941	904	1.55
32	B	857	824	14.40
33	B	595	572	3.36
34	B	469	451	2.12
35	B	451	433	7.63
36	B	106	102	6.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.166
C2	0.000	0.000	0.922
C3	0.000	1.250	0.030
C4	0.000	-1.250	0.030
C5	0.294	0.721	-1.394
C6	-0.294	-0.721	-1.394
H7	-1.000	1.706	0.088
H8	1.000	-1.706	0.088
H9	0.713	1.994	0.403
H10	-0.713	-1.994	0.403
H11	-0.142	1.350	-2.178
H12	0.142	-1.350	-2.178
H13	1.378	0.683	-1.565
H14	-1.378	-0.683	-1.565

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2441	2.4746	2.4746	3.6438	3.6438	2.8684	2.8684	2.7551	2.7551	4.5510	4.5510	4.0356	4.0356
C2	1.2441		1.5354	1.5354	2.4430	2.4430	2.1460	2.1460	2.1800	2.1800	3.3839	3.3839	2.9241	2.9241
C3	2.4746	1.5354		2.5003	1.5473	2.4496	1.1007	3.1210	1.0954	3.3422	2.2152	3.4141	2.1833	2.8604
C4	2.4746	1.5354	2.5003		2.4496	1.5473	3.1210	1.1007	3.3422	1.0954	3.4141	2.2152	2.8604	2.1833
C5	3.6438	2.4430	1.5473	2.4496		1.5576	2.1999	2.9298	2.2414	3.4079	1.0954	2.2196	1.0986	2.1903
C6	3.6438	2.4430	2.4496	1.5473	1.5576		2.9298	2.1999	3.4079	2.2414	2.2196	1.0954	2.1903	1.0986
H7	2.8684	2.1460	1.1007	3.1210	2.1999	2.9298		3.9547	1.7655	3.7240	2.4493	3.9716	3.0719	2.9292
H8	2.8684	2.1460	3.1210	1.1007	2.9298	2.1999	3.9547		3.7240	1.7655	3.9716	2.4493	2.9292	3.0719
H9	2.7551	2.1800	1.0954	3.3422	2.2414	3.4079	1.7655	3.7240		4.2348	2.7943	4.2624	2.4568	3.9257
H10	2.7551	2.1800	3.3422	1.0954	3.4079	2.2414	3.7240	1.7655	4.2348		4.2624	2.7943	3.9257	2.4568
H11	4.5510	3.3839	2.2152	3.4141	1.0954	2.2196	2.4493	3.9716	2.7943	4.2624		2.7140	1.7694	2.4569
H12	4.5510	3.3839	3.4141	2.2152	2.2196	1.0954	3.9716	2.4493	4.2624	2.7943	2.7140		2.4569	1.7694
H13	4.0356	2.9241	2.1833	2.8604	1.0986	2.1903	3.0719	2.9292	2.4568	3.9257	1.7694	2.4569		3.0765
H14	4.0356	2.9241	2.8604	2.1833	2.1903	1.0986	2.9292	3.0719	3.9257	2.4568	2.4569	1.7694	3.0765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.491	O1	C2	C4	125.491
C2	C3	C5	104.834	C2	C3	H7	107.849
C2	C3	H9	110.805	C2	C4	C6	104.834
C2	C4	H8	107.849	C2	C4	H10	110.805
C3	C2	C4	109.017	C3	C5	C6	104.177
C3	C5	H11	112.797	C3	C5	H13	110.055
C4	C6	C5	104.177	C4	C6	H12	112.797
C4	C6	H14	110.055	C5	C3	H7	111.235
C5	C3	H9	114.947	C5	C6	H12	112.408
C5	C6	H14	109.888	C6	C4	H8	111.235
C6	C4	H10	114.947	C6	C5	H11	112.408
C6	C5	H13	109.888	H7	C3	H9	107.012
H8	C4	H10	107.012	H11	C5	H13	107.509
H12	C6	H14	107.509

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/LANL2DZ

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	-0.226
2	C	0.162
3	C	-0.455
4	C	-0.455
5	C	-0.381
6	C	-0.381
7	H	0.223
8	H	0.223
9	H	0.238
10	H	0.238
11	H	0.211
12	H	0.211
13	H	0.195
14	H	0.195

	x	y	z
x	6.118	0.049	0.000
y	0.049	7.684	0.000
z	0.000	0.000	8.642

<r²>	155.882
(<r²>)^1/2	12.485

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)