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	hartrees
Energy at 0K	-269.872494
Energy at 298.15K	-269.882139
HF Energy	-268.882356
Nuclear repulsion energy	234.886459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3168	3168
2	A	3151	3151
3	A	3087	3087
4	A	3085	3085
5	A	1794	1794
6	A	1545	1545
7	A	1493	1493
8	A	1372	1372
9	A	1334	1334
10	A	1241	1241
11	A	1196	1196
12	A	1054	1054
13	A	980	980
14	A	914	914
15	A	832	832
16	A	727	727
17	A	571	571
18	A	241	241
19	B	3169	3169
20	B	3156	3156
21	B	3090	3090
22	B	3085	3085
23	B	1531	1531
24	B	1494	1494
25	B	1369	1369
26	B	1323	1323
27	B	1272	1272
28	B	1189	1189
29	B	1175	1175
30	B	984	984
31	B	937	937
32	B	862	862
33	B	589	589
34	B	469	469
35	B	450	450
36	B	92	92

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.141
C2	0.000	0.000	0.918
C3	0.000	1.244	0.027
C4	0.000	-1.244	0.027
C5	0.313	0.705	-1.377
C6	-0.313	-0.705	-1.377
H7	-1.006	1.678	0.066
H8	1.006	-1.678	0.066
H9	0.697	1.990	0.408
H10	-0.697	-1.990	0.408
H11	-0.074	1.340	-2.176
H12	0.074	-1.340	-2.176
H13	1.397	0.626	-1.513
H14	-1.397	-0.626	-1.513

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2236	2.4537	2.4537	3.6024	3.6024	2.8522	2.8522	2.7300	2.7300	4.5213	4.5213	3.9622	3.9622
C2	1.2236		1.5304	1.5304	2.4215	2.4215	2.1336	2.1336	2.1699	2.1699	3.3724	3.3724	2.8726	2.8726
C3	2.4537	1.5304		2.4883	1.5360	2.4228	1.0959	3.0904	1.0905	3.3309	2.2060	3.3962	2.1689	2.7961
C4	2.4537	1.5304	2.4883		2.4228	1.5360	3.0904	1.0959	3.3309	1.0905	3.3962	2.2060	2.7961	2.1689
C5	3.6024	2.4215	1.5360	2.4228		1.5438	2.1834	2.8708	2.2331	3.3879	1.0910	2.2088	1.0948	2.1713
C6	3.6024	2.4215	2.4228	1.5360	1.5438		2.8708	2.1834	3.3879	2.2331	2.2088	1.0910	2.1713	1.0948
H7	2.8522	2.1336	1.0959	3.0904	2.1834	2.8708		3.9122	1.7652	3.6971	2.4512	3.9111	3.0612	2.8200
H8	2.8522	2.1336	3.0904	1.0959	2.8708	2.1834	3.9122		3.6971	1.7652	3.9111	2.4512	2.8200	3.0612
H9	2.7300	2.1699	1.0905	3.3309	2.2331	3.3879	1.7652	3.6971		4.2183	2.7743	4.2613	2.4583	3.8629
H10	2.7300	2.1699	3.3309	1.0905	3.3879	2.2331	3.6971	1.7652	4.2183		4.2613	2.7743	3.8629	2.4583
H11	4.5213	3.3724	2.2060	3.3962	1.0910	2.2088	2.4512	3.9111	2.7743	4.2613		2.6837	1.7639	2.4603
H12	4.5213	3.3724	3.3962	2.2060	2.2088	1.0910	3.9111	2.4512	4.2613	2.7743	2.6837		2.4603	1.7639
H13	3.9622	2.8726	2.1689	2.7961	1.0948	2.1713	3.0612	2.8200	2.4583	3.8629	1.7639	2.4603		3.0608
H14	3.9622	2.8726	2.7961	2.1689	2.1713	1.0948	2.8200	3.0612	3.8629	2.4583	2.4603	1.7639	3.0608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.615	O1	C2	C4	125.615
C2	C3	C5	104.311	C2	C3	H7	107.513
C2	C3	H9	110.648	C2	C4	C6	104.311
C2	C4	H8	107.513	C2	C4	H10	110.648
C3	C2	C4	108.769	C3	C5	C6	103.753
C3	C5	H11	113.141	C3	C5	H13	109.928
C4	C6	C5	103.753	C4	C6	H12	113.141
C4	C6	H14	109.928	C5	C3	H7	111.011
C5	C3	H9	115.430	C5	C6	H12	112.797
C5	C6	H14	109.575	C6	C4	H8	111.011
C6	C4	H10	115.430	C6	C5	H11	112.797
C6	C5	H13	109.575	H7	C3	H9	107.676
H8	C4	H10	107.676	H11	C5	H13	107.604
H12	C6	H14	107.604

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD(T)=FULL/6-31+G**

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: QCISD(T)=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)