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	hartrees
Energy at 0K	-269.789949
Energy at 298.15K	-269.799674
HF Energy	-268.877707
Nuclear repulsion energy	235.463089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3002	4.88
2	A	3188	2989	18.72
3	A	3126	2931	21.96
4	A	3124	2929	4.11
5	A	1899	1781	166.31
6	A	1571	1473	0.50
7	A	1519	1424	0.00
8	A	1399	1312	0.44
9	A	1360	1275	0.42
10	A	1266	1187	0.12
11	A	1222	1145	0.44
12	A	1071	1004	0.55
13	A	997	935	0.06
14	A	931	873	0.22
15	A	847	794	0.56
16	A	740	694	0.88
17	A	580	544	3.81
18	A	244	228	0.05
19	B	3204	3004	30.46
20	B	3193	2994	27.32
21	B	3129	2934	34.43
22	B	3123	2928	9.90
23	B	1556	1459	3.60
24	B	1520	1425	13.86
25	B	1394	1307	3.28
26	B	1351	1266	10.20
27	B	1296	1215	1.95
28	B	1216	1140	61.66
29	B	1202	1127	1.24
30	B	1001	938	8.58
31	B	954	894	0.55
32	B	876	821	6.51
33	B	595	558	1.94
34	B	479	449	6.45
35	B	459	431	4.60
36	B	97	91	4.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.132
C2	0.000	0.000	0.920
C3	0.000	1.243	0.028
C4	0.000	-1.243	0.028
C5	0.309	0.706	-1.374
C6	-0.309	-0.706	-1.374
H7	-1.002	1.680	0.069
H8	1.002	-1.680	0.069
H9	0.699	1.988	0.405
H10	-0.699	-1.988	0.405
H11	-0.081	1.337	-2.172
H12	0.081	-1.337	-2.172
H13	1.391	0.631	-1.513
H14	-1.391	-0.631	-1.513

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2120	2.4431	2.4431	3.5899	3.5899	2.8425	2.8425	2.7244	2.7244	4.5073	4.5073	3.9518	3.9518
C2	1.2120		1.5293	1.5293	2.4201	2.4201	2.1327	2.1327	2.1691	2.1691	3.3693	3.3693	2.8724	2.8724
C3	2.4431	1.5293		2.4851	1.5334	2.4205	1.0938	3.0894	1.0888	3.3265	2.2036	3.3914	2.1642	2.7962
C4	2.4431	1.5293	2.4851		2.4205	1.5334	3.0894	1.0938	3.3265	1.0888	3.3914	2.2036	2.7962	2.1642
C5	3.5899	2.4201	1.5334	2.4205		1.5409	2.1797	2.8729	2.2274	3.3819	1.0893	2.2049	1.0928	2.1667
C6	3.5899	2.4201	2.4205	1.5334	1.5409		2.8729	2.1797	3.3819	2.2274	2.2049	1.0893	2.1667	1.0928
H7	2.8425	2.1327	1.0938	3.0894	2.1797	2.8729		3.9115	1.7606	3.6953	2.4470	3.9108	3.0541	2.8271
H8	2.8425	2.1327	3.0894	1.0938	2.8729	2.1797	3.9115		3.6953	1.7606	3.9108	2.4470	2.8271	3.0541
H9	2.7244	2.1691	1.0888	3.3265	2.2274	3.3819	1.7606	3.6953		4.2142	2.7695	4.2517	2.4493	3.8602
H10	2.7244	2.1691	3.3265	1.0888	3.3819	2.2274	3.6953	1.7606	4.2142		4.2517	2.7695	3.8602	2.4493
H11	4.5073	3.3693	2.2036	3.3914	1.0893	2.2049	2.4470	3.9108	2.7695	4.2517		2.6792	1.7599	2.4541
H12	4.5073	3.3693	3.3914	2.2036	2.2049	1.0893	3.9108	2.4470	4.2517	2.7695	2.6792		2.4541	1.7599
H13	3.9518	2.8724	2.1642	2.7962	1.0928	2.1667	3.0541	2.8271	2.4493	3.8602	1.7599	2.4541		3.0539
H14	3.9518	2.8724	2.7962	2.1642	2.1667	1.0928	2.8271	3.0541	3.8602	2.4493	2.4541	1.7599	3.0539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.660	O1	C2	C4	125.660
C2	C3	C5	104.409	C2	C3	H7	107.631
C2	C3	H9	110.766	C2	C4	C6	104.409
C2	C4	H8	107.631	C2	C4	H10	110.766
C3	C2	C4	108.679	C3	C5	C6	103.872
C3	C5	H11	113.238	C3	C5	H13	109.854
C4	C6	C5	103.872	C4	C6	H12	113.238
C4	C6	H14	109.854	C5	C3	H7	111.023
C5	C3	H9	115.257	C5	C6	H12	112.792
C5	C6	H14	109.529	C6	C4	H8	111.023
C6	C4	H10	115.257	C6	C5	H11	112.792
C6	C5	H13	109.529	H7	C3	H9	107.533
H8	C4	H10	107.533	H11	C5	H13	107.513
H12	C6	H14	107.513

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)