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	hartrees
Energy at 0K	-270.462774
Energy at 298.15K	-270.472416
HF Energy	-270.462774
Nuclear repulsion energy	236.294715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3019	4.68
2	A	3141	3005	22.39
3	A	3075	2942	26.04
4	A	3070	2937	1.95
5	A	1860	1779	272.56
6	A	1513	1448	2.13
7	A	1450	1387	0.01
8	A	1351	1293	0.13
9	A	1313	1256	1.97
10	A	1222	1169	0.08
11	A	1188	1136	0.33
12	A	1055	1009	0.99
13	A	961	920	0.32
14	A	921	881	0.47
15	A	826	790	1.17
16	A	719	688	1.03
17	A	563	539	6.19
18	A	238	227	0.15
19	B	3156	3019	17.80
20	B	3146	3009	30.21
21	B	3080	2947	41.48
22	B	3070	2937	5.18
23	B	1498	1433	6.58
24	B	1451	1388	23.77
25	B	1349	1290	1.77
26	B	1305	1248	13.78
27	B	1262	1207	4.64
28	B	1180	1129	59.69
29	B	1166	1115	8.10
30	B	989	946	10.44
31	B	927	887	0.77
32	B	853	816	10.19
33	B	582	557	2.40
34	B	476	456	6.68
35	B	451	432	2.56
36	B	108	104	5.81

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.125
C2	0.000	0.000	0.916
C3	0.000	1.234	0.027
C4	0.000	-1.234	0.027
C5	0.310	0.702	-1.369
C6	-0.310	-0.702	-1.369
H7	-1.009	1.660	0.072
H8	1.009	-1.660	0.072
H9	0.685	1.990	0.411
H10	-0.685	-1.990	0.411
H11	-0.076	1.336	-2.169
H12	0.076	-1.336	-2.169
H13	1.393	0.627	-1.508
H14	-1.393	-0.627	-1.508

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2087	2.4332	2.4332	3.5770	3.5770	2.8264	2.8264	2.7143	2.7143	4.4969	4.4969	3.9402	3.9402
C2	1.2087		1.5203	1.5203	2.4104	2.4104	2.1183	2.1183	2.1646	2.1646	3.3622	3.3622	2.8645	2.8645
C3	2.4332	1.5203		2.4673	1.5260	2.4068	1.0965	3.0652	1.0906	3.3181	2.1996	3.3808	2.1598	2.7850
C4	2.4332	1.5203	2.4673		2.4068	1.5260	3.0652	1.0965	3.3181	1.0906	3.3808	2.1996	2.7850	2.1598
C5	3.5770	2.4104	1.5260	2.4068		1.5346	2.1759	2.8542	2.2292	3.3774	1.0909	2.2015	1.0947	2.1642
C6	3.5770	2.4104	2.4068	1.5260	1.5346		2.8542	2.1759	3.3774	2.2292	2.2015	1.0909	2.1642	1.0947
H7	2.8264	2.1183	1.0965	3.0652	2.1759	2.8542		3.8859	1.7593	3.6806	2.4484	3.8956	3.0551	2.8057
H8	2.8264	2.1183	3.0652	1.0965	2.8542	2.1759	3.8859		3.6806	1.7593	3.8956	2.4484	2.8057	3.0551
H9	2.7143	2.1646	1.0906	3.3181	2.2292	3.3774	1.7593	3.6806		4.2099	2.7681	4.2529	2.4577	3.8532
H10	2.7143	2.1646	3.3181	1.0906	3.3774	2.2292	3.6806	1.7593	4.2099		4.2529	2.7681	3.8532	2.4577
H11	4.4969	3.3622	2.1996	3.3808	1.0909	2.2015	2.4484	3.8956	2.7681	4.2529		2.6761	1.7606	2.4539
H12	4.4969	3.3622	3.3808	2.1996	2.2015	1.0909	3.8956	2.4484	4.2529	2.7681	2.6761		2.4539	1.7606
H13	3.9402	2.8645	2.1598	2.7850	1.0947	2.1642	3.0551	2.8057	2.4577	3.8532	1.7606	2.4539		3.0549
H14	3.9402	2.8645	2.7850	2.1598	2.1642	1.0947	2.8057	3.0551	3.8532	2.4577	2.4539	1.7606	3.0549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.764	O1	C2	C4	125.764
C2	C3	C5	104.604	C2	C3	H7	106.980
C2	C3	H9	110.936	C2	C4	C6	104.604
C2	C4	H8	106.980	C2	C4	H10	110.936
C3	C2	C4	108.472	C3	C5	C6	103.697
C3	C5	H11	113.347	C3	C5	H13	109.909
C4	C6	C5	103.697	C4	C6	H12	113.347
C4	C6	H14	109.909	C5	C3	H7	111.080
C5	C3	H9	115.847	C5	C6	H12	112.870
C5	C6	H14	109.659	C6	C4	H8	111.080
C6	C4	H10	115.847	C6	C5	H11	112.870
C6	C5	H13	109.659	H7	C3	H9	107.102
H8	C4	H10	107.102	H11	C5	H13	107.329
H12	C6	H14	107.329

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B1B95/6-31+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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Number	Element	Mulliken
1	O	-0.439
2	C	0.109
3	C	-0.215
4	C	-0.215
5	C	-0.335
6	C	-0.335
7	H	0.194
8	H	0.194
9	H	0.188
10	H	0.188
11	H	0.163
12	H	0.163
13	H	0.170
14	H	0.170

	x	y	z
x	7.024	0.067	0.000
y	0.067	8.761	0.000
z	0.000	0.000	9.564

<r²>	151.956
(<r²>)^1/2	12.327

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)