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	hartrees
Energy at 0K	-270.559070
Energy at 298.15K	-270.568767
HF Energy	-270.559070
Nuclear repulsion energy	235.849027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	2996	10.37
2	A	3126	2990	17.56
3	A	3061	2928	25.98
4	A	3056	2924	2.33
5	A	1872	1791	254.79
6	A	1520	1454	2.43
7	A	1460	1396	0.09
8	A	1353	1294	0.06
9	A	1317	1260	2.42
10	A	1227	1173	0.06
11	A	1187	1135	0.37
12	A	1050	1004	0.70
13	A	974	932	0.23
14	A	913	873	0.69
15	A	823	787	0.95
16	A	721	690	0.97
17	A	574	549	5.33
18	A	240	229	0.12
19	B	3137	3000	34.46
20	B	3128	2992	23.30
21	B	3066	2932	41.56
22	B	3056	2923	8.33
23	B	1505	1439	6.75
24	B	1460	1397	23.91
25	B	1347	1288	1.27
26	B	1308	1251	11.88
27	B	1269	1214	2.82
28	B	1181	1130	9.22
29	B	1168	1117	68.23
30	B	983	940	12.64
31	B	934	894	0.92
32	B	855	818	10.70
33	B	594	568	2.74
34	B	481	460	3.89
35	B	460	440	5.16
36	B	108	104	5.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.125
C2	0.000	0.000	0.926
C3	0.000	1.238	0.031
C4	0.000	-1.238	0.031
C5	0.300	0.709	-1.376
C6	-0.300	-0.709	-1.376
H7	-1.004	1.676	0.083
H8	1.004	-1.676	0.083
H9	0.701	1.985	0.407
H10	-0.701	-1.985	0.407
H11	-0.110	1.339	-2.168
H12	0.110	-1.339	-2.168
H13	1.382	0.651	-1.528
H14	-1.382	-0.651	-1.528

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1994	2.4331	2.4331	3.5847	3.5847	2.8262	2.8262	2.7170	2.7170	4.4979	4.4979	3.9598	3.9598
C2	1.1994		1.5279	1.5279	2.4271	2.4271	2.1275	2.1275	2.1678	2.1678	3.3724	3.3724	2.8906	2.8906
C3	2.4331	1.5279		2.4767	1.5325	2.4213	1.0961	3.0825	1.0907	3.3198	2.2034	3.3891	2.1648	2.8123
C4	2.4331	1.5279	2.4767		2.4213	1.5325	3.0825	1.0961	3.3198	1.0907	3.3891	2.2034	2.8123	2.1648
C5	3.5847	2.4271	1.5325	2.4213		1.5404	2.1819	2.8830	2.2284	3.3820	1.0910	2.2040	1.0947	2.1686
C6	3.5847	2.4271	2.4213	1.5325	1.5404		2.8830	2.1819	3.3820	2.2284	2.2040	1.0910	2.1686	1.0947
H7	2.8262	2.1275	1.0961	3.0825	2.1819	2.8830		3.9066	1.7624	3.6872	2.4448	3.9229	3.0559	2.8548
H8	2.8262	2.1275	3.0825	1.0961	2.8830	2.1819	3.9066		3.6872	1.7624	3.9229	2.4448	2.8548	3.0559
H9	2.7170	2.1678	1.0907	3.3198	2.2284	3.3820	1.7624	3.6872		4.2096	2.7754	4.2453	2.4472	3.8767
H10	2.7170	2.1678	3.3198	1.0907	3.3820	2.2284	3.6872	1.7624	4.2096		4.2453	2.7754	3.8767	2.4472
H11	4.4979	3.3724	2.2034	3.3891	1.0910	2.2040	2.4448	3.9229	2.7754	4.2453		2.6862	1.7630	2.4467
H12	4.4979	3.3724	3.3891	2.2034	2.2040	1.0910	3.9229	2.4448	4.2453	2.7754	2.6862		2.4467	1.7630
H13	3.9598	2.8906	2.1648	2.8123	1.0947	2.1686	3.0559	2.8548	2.4472	3.8767	1.7630	2.4467		3.0557
H14	3.9598	2.8906	2.8123	2.1648	2.1686	1.0947	2.8548	3.0559	3.8767	2.4472	2.4467	1.7630	3.0557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.856	O1	C2	C4	125.856
C2	C3	C5	104.947	C2	C3	H7	107.197
C2	C3	H9	110.644	C2	C4	C6	104.947
C2	C4	H8	107.197	C2	C4	H10	110.644
C3	C2	C4	108.287	C3	C5	C6	103.989
C3	C5	H11	113.177	C3	C5	H13	109.854
C4	C6	C5	103.989	C4	C6	H12	113.177
C4	C6	H14	109.854	C5	C3	H7	111.122
C5	C3	H9	115.283	C5	C6	H12	112.649
C5	C6	H14	109.607	C6	C4	H8	111.122
C6	C4	H10	115.283	C6	C5	H11	112.649
C6	C5	H13	109.607	H7	C3	H9	107.397
H8	C4	H10	107.397	H11	C5	H13	107.528
H12	C6	H14	107.528

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: wB97X-D/6-311G**

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	-0.299
2	C	0.204
3	C	-0.269
4	C	-0.269
5	C	-0.260
6	C	-0.260
7	H	0.154
8	H	0.154
9	H	0.156
10	H	0.156
11	H	0.135
12	H	0.135
13	H	0.132
14	H	0.132

	x	y	z
x	6.778	0.060	0.000
y	0.060	8.348	0.000
z	0.000	0.000	8.922

<r²>	152.377
(<r²>)^1/2	12.344

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)