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	hartrees
Energy at 0K	-268.751699
Energy at 298.15K	-268.761174
HF Energy	-268.751699
Nuclear repulsion energy	232.406404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3039	6.77
2	A	3060	3033	12.74
3	A	2997	2970	17.24
4	A	2977	2950	6.11
5	A	1719	1704	132.20
6	A	1505	1491	2.69
7	A	1448	1435	0.09
8	A	1325	1313	0.09
9	A	1284	1272	7.69
10	A	1218	1207	0.17
11	A	1142	1132	0.00
12	A	1021	1012	1.06
13	A	969	960	0.65
14	A	883	875	0.81
15	A	785	778	0.14
16	A	685	679	1.42
17	A	543	538	5.13
18	A	235	233	0.10
19	B	3072	3044	22.64
20	B	3062	3034	14.75
21	B	3003	2975	27.44
22	B	2977	2950	3.71
23	B	1497	1483	8.44
24	B	1448	1435	26.71
25	B	1321	1309	0.22
26	B	1293	1281	1.39
27	B	1237	1226	0.25
28	B	1167	1157	0.13
29	B	1081	1071	83.99
30	B	953	944	21.22
31	B	917	909	0.76
32	B	827	820	23.34
33	B	572	567	2.67
34	B	459	455	0.57
35	B	431	427	4.37
36	B	89	88	4.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.175
C2	0.000	0.000	0.937
C3	0.000	1.250	0.020
C4	0.000	-1.250	0.020
C5	0.322	0.711	-1.393
C6	-0.322	-0.711	-1.393
H7	-1.025	1.674	0.044
H8	1.025	-1.674	0.044
H9	0.695	2.016	0.402
H10	-0.695	-2.016	0.402
H11	-0.071	1.352	-2.199
H12	0.071	-1.352	-2.199
H13	1.417	0.616	-1.517
H14	-1.417	-0.616	-1.517

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2376	2.4918	2.4918	3.6527	3.6527	2.8970	2.8970	2.7731	2.7731	4.5783	4.5783	4.0019	4.0019
C2	1.2376		1.5511	1.5511	2.4580	2.4580	2.1565	2.1565	2.1983	2.1983	3.4158	3.4158	2.8999	2.8999
C3	2.4918	1.5511		2.5009	1.5464	2.4389	1.1093	3.0990	1.1018	3.3610	2.2217	3.4204	2.1840	2.8022
C4	2.4918	1.5511	2.5009		2.4389	1.5464	3.0990	1.1093	3.3610	1.1018	3.4204	2.2217	2.8022	2.1840
C5	3.6527	2.4580	1.5464	2.4389		1.5612	2.1929	2.8723	2.2502	3.4192	1.1016	2.2290	1.1057	2.1909
C6	3.6527	2.4580	2.4389	1.5464	1.5612		2.8723	2.1929	3.4192	2.2502	2.2290	1.1016	2.1909	1.1057
H7	2.8970	2.1565	1.1093	3.0990	2.1929	2.8723		3.9258	1.7892	3.7217	2.4586	3.9229	3.0851	2.7992
H8	2.8970	2.1565	3.0990	1.1093	2.8723	2.1929	3.9258		3.7217	1.7892	3.9229	2.4586	2.7992	3.0851
H9	2.7731	2.1983	1.1018	3.3610	2.2502	3.4192	1.7892	3.7217		4.2641	2.7906	4.3004	2.4821	3.8813
H10	2.7731	2.1983	3.3610	1.1018	3.4192	2.2502	3.7217	1.7892	4.2641		4.3004	2.7906	3.8813	2.4821
H11	4.5783	3.4158	2.2217	3.4204	1.1016	2.2290	2.4586	3.9229	2.7906	4.3004		2.7080	1.7942	2.4801
H12	4.5783	3.4158	3.4204	2.2217	2.2290	1.1016	3.9229	2.4586	4.3004	2.7906	2.7080		2.4801	1.7942
H13	4.0019	2.8999	2.1840	2.8022	1.1057	2.1909	3.0851	2.7992	2.4821	3.8813	1.7942	2.4801		3.0898
H14	4.0019	2.8999	2.8022	2.1840	2.1909	1.1057	2.7992	3.0851	3.8813	2.4821	2.4801	1.7942	3.0898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.275	O1	C2	C4	126.275
C2	C3	C5	105.038	C2	C3	H7	107.136
C2	C3	H9	110.785	C2	C4	C6	105.038
C2	C4	H8	107.136	C2	C4	H10	110.785
C3	C2	C4	107.450	C3	C5	C6	103.406
C3	C5	H11	112.995	C3	C5	H13	109.755
C4	C6	C5	103.406	C4	C6	H12	112.995
C4	C6	H14	109.755	C5	C3	H7	110.234
C5	C3	H9	115.328	C5	C6	H12	112.524
C5	C6	H14	109.283	C6	C4	H8	110.234
C6	C4	H10	115.328	C6	C5	H11	112.524
C6	C5	H13	109.283	H7	C3	H9	108.032
H8	C4	H10	108.032	H11	C5	H13	108.748
H12	C6	H14	108.748

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.420
2	C	0.421
3	C	-0.486
4	C	-0.486
5	C	-0.418
6	C	-0.418
7	H	0.242
8	H	0.242
9	H	0.236
10	H	0.236
11	H	0.212
12	H	0.212
13	H	0.214
14	H	0.214

	x	y	z
x	6.096	0.031	0.000
y	0.031	7.572	0.000
z	0.000	0.000	8.230

<r²>	155.957
(<r²>)^1/2	12.488

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)