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	hartrees
Energy at 0K	-270.065166
Energy at 298.15K	-270.074854
HF Energy	-268.959211
Nuclear repulsion energy	235.906581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3003	4.13
2	A	3126	2986	22.71
3	A	3064	2928	16.54
4	A	3060	2924	5.23
5	A	1839	1758	204.46
6	A	1528	1460	1.06
7	A	1475	1409	0.09
8	A	1363	1303	0.16
9	A	1330	1271	0.81
10	A	1243	1187	0.01
11	A	1197	1144	0.61
12	A	1052	1005	0.55
13	A	978	934	0.07
14	A	918	877	0.39
15	A	833	796	1.19
16	A	723	691	0.85
17	A	568	543	4.39
18	A	246	235	0.08
19	B	3143	3003	22.21
20	B	3130	2990	31.10
21	B	3067	2931	37.24
22	B	3062	2926	8.24
23	B	1514	1447	4.36
24	B	1475	1409	16.85
25	B	1363	1302	2.27
26	B	1324	1265	8.98
27	B	1275	1218	2.68
28	B	1193	1140	55.07
29	B	1181	1128	4.54
30	B	984	940	8.91
31	B	934	892	0.41
32	B	861	823	7.75
33	B	584	558	2.06
34	B	476	454	6.37
35	B	454	434	3.52
36	B	95	91	4.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.127
C2	0.000	0.000	0.920
C3	0.000	1.239	0.027
C4	0.000	-1.239	0.027
C5	0.315	0.702	-1.372
C6	-0.315	-0.702	-1.372
H7	-1.007	1.663	0.065
H8	1.007	-1.663	0.065
H9	0.689	1.991	0.407
H10	-0.689	-1.991	0.407
H11	-0.065	1.336	-2.171
H12	0.065	-1.336	-2.171
H13	1.396	0.618	-1.502
H14	-1.396	-0.618	-1.502

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2065	2.4377	2.4377	3.5824	3.5824	2.8340	2.8340	2.7196	2.7196	4.5014	4.5014	3.9370	3.9370
C2	1.2065		1.5272	1.5272	2.4181	2.4181	2.1242	2.1242	2.1683	2.1683	3.3685	3.3685	2.8634	2.8634
C3	2.4377	1.5272		2.4781	1.5315	2.4139	1.0937	3.0722	1.0878	3.3242	2.2018	3.3868	2.1624	2.7814
C4	2.4377	1.5272	2.4781		2.4139	1.5315	3.0722	1.0937	3.3242	1.0878	3.3868	2.2018	2.7814	2.1624
C5	3.5824	2.4181	1.5315	2.4139		1.5396	2.1763	2.8531	2.2279	3.3801	1.0885	2.2039	1.0927	2.1651
C6	3.5824	2.4181	2.4139	1.5315	1.5396		2.8531	2.1763	3.3801	2.2279	2.2039	1.0885	2.1651	1.0927
H7	2.8340	2.1242	1.0937	3.0722	2.1763	2.8531		3.8888	1.7611	3.6836	2.4486	3.8918	3.0541	2.7943
H8	2.8340	2.1242	3.0722	1.0937	2.8531	2.1763	3.8888		3.6836	1.7611	3.8918	2.4486	2.7943	3.0541
H9	2.7196	2.1683	1.0878	3.3242	2.2279	3.3801	1.7611	3.6836		4.2132	2.7646	4.2549	2.4557	3.8464
H10	2.7196	2.1683	3.3242	1.0878	3.3801	2.2279	3.6836	1.7611	4.2132		4.2549	2.7646	3.8464	2.4557
H11	4.5014	3.3685	2.2018	3.3868	1.0885	2.2039	2.4486	3.8918	2.7646	4.2549		2.6755	1.7607	2.4571
H12	4.5014	3.3685	3.3868	2.2018	2.2039	1.0885	3.8918	2.4486	4.2549	2.7646	2.6755		2.4571	1.7607
H13	3.9370	2.8634	2.1624	2.7814	1.0927	2.1651	3.0541	2.7943	2.4557	3.8464	1.7607	2.4571		3.0538
H14	3.9370	2.8634	2.7814	2.1624	2.1651	1.0927	2.7943	3.0541	3.8464	2.4557	2.4571	1.7607	3.0538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.775	O1	C2	C4	125.775
C2	C3	C5	104.472	C2	C3	H7	107.123
C2	C3	H9	110.906	C2	C4	C6	104.472
C2	C4	H8	107.123	C2	C4	H10	110.906
C3	C2	C4	108.450	C3	C5	C6	103.629
C3	C5	H11	113.279	C3	C5	H13	109.849
C4	C6	C5	103.629	C4	C6	H12	113.279
C4	C6	H14	109.849	C5	C3	H7	110.891
C5	C3	H9	115.504	C5	C6	H12	112.862
C5	C6	H14	109.511	C6	C4	H8	110.891
C6	C4	H10	115.504	C6	C5	H11	112.862
C6	C5	H13	109.511	H7	C3	H9	107.660
H8	C4	H10	107.660	H11	C5	H13	107.656
H12	C6	H14	107.656

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)