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	hartrees
Energy at 0K	-270.057101
Energy at 298.15K	-270.066808
HF Energy	-268.959899
Nuclear repulsion energy	236.246360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	2996	4.15
2	A	3157	2982	19.83
3	A	3092	2921	20.50
4	A	3088	2917	0.58
5	A	1904	1798	217.03
6	A	1532	1447	1.35
7	A	1477	1395	0.10
8	A	1364	1289	0.10
9	A	1332	1258	1.12
10	A	1244	1175	0.02
11	A	1199	1133	0.61
12	A	1054	996	0.54
13	A	979	925	0.07
14	A	920	869	0.44
15	A	836	790	1.16
16	A	726	686	0.75
17	A	571	540	4.75
18	A	245	231	0.08
19	B	3172	2996	19.89
20	B	3161	2986	27.14
21	B	3096	2925	35.92
22	B	3089	2918	5.76
23	B	1517	1433	4.78
24	B	1477	1395	18.08
25	B	1364	1289	2.68
26	B	1326	1253	9.70
27	B	1277	1207	3.10
28	B	1197	1131	57.45
29	B	1185	1120	4.33
30	B	986	931	9.34
31	B	936	884	0.42
32	B	864	816	7.69
33	B	587	555	2.07
34	B	482	455	7.47
35	B	458	432	3.05
36	B	96	90	4.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.120
C2	0.000	0.000	0.921
C3	0.000	1.239	0.030
C4	0.000	-1.239	0.030
C5	0.314	0.703	-1.371
C6	-0.314	-0.703	-1.371
H7	-1.006	1.661	0.067
H8	1.006	-1.661	0.067
H9	0.688	1.988	0.409
H10	-0.688	-1.988	0.409
H11	-0.068	1.335	-2.168
H12	0.068	-1.335	-2.168
H13	1.394	0.619	-1.502
H14	-1.394	-0.619	-1.502

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1988	2.4297	2.4297	3.5749	3.5749	2.8257	2.8257	2.7121	2.7121	4.4913	4.4913	3.9296	3.9296
C2	1.1988		1.5261	1.5261	2.4181	2.4181	2.1215	2.1215	2.1655	2.1655	3.3658	3.3658	2.8628	2.8628
C3	2.4297	1.5261		2.4771	1.5320	2.4145	1.0918	3.0697	1.0859	3.3211	2.2005	3.3848	2.1611	2.7816
C4	2.4297	1.5261	2.4771		2.4145	1.5320	3.0697	1.0918	3.3211	1.0859	3.3848	2.2005	2.7816	2.1611
C5	3.5749	2.4181	1.5320	2.4145		1.5400	2.1748	2.8528	2.2269	3.3785	1.0863	2.2022	1.0906	2.1636
C6	3.5749	2.4181	2.4145	1.5320	1.5400		2.8528	2.1748	3.3785	2.2269	2.2022	1.0863	2.1636	1.0906
H7	2.8257	2.1215	1.0918	3.0697	2.1748	2.8528		3.8844	1.7585	3.6794	2.4460	3.8895	3.0505	2.7952
H8	2.8257	2.1215	3.0697	1.0918	2.8528	2.1748	3.8844		3.6794	1.7585	3.8895	2.4460	2.7952	3.0505
H9	2.7121	2.1655	1.0859	3.3211	2.2269	3.3785	1.7585	3.6794		4.2079	2.7632	4.2506	2.4540	3.8446
H10	2.7121	2.1655	3.3211	1.0859	3.3785	2.2269	3.6794	1.7585	4.2079		4.2506	2.7632	3.8446	2.4540
H11	4.4913	3.3658	2.2005	3.3848	1.0863	2.2022	2.4460	3.8895	2.7632	4.2506		2.6737	1.7583	2.4537
H12	4.4913	3.3658	3.3848	2.2005	2.2022	1.0863	3.8895	2.4460	4.2506	2.7632	2.6737		2.4537	1.7583
H13	3.9296	2.8628	2.1611	2.7816	1.0906	2.1636	3.0505	2.7952	2.4540	3.8446	1.7583	2.4537		3.0498
H14	3.9296	2.8628	2.7816	2.1611	2.1636	1.0906	2.7952	3.0505	3.8446	2.4540	2.4537	1.7583	3.0498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.749	O1	C2	C4	125.749
C2	C3	C5	104.503	C2	C3	H7	107.104
C2	C3	H9	110.883	C2	C4	C6	104.503
C2	C4	H8	107.104	C2	C4	H10	110.883
C3	C2	C4	108.503	C3	C5	C6	103.622
C3	C5	H11	113.270	C3	C5	H13	109.838
C4	C6	C5	103.622	C4	C6	H12	113.270
C4	C6	H14	109.838	C5	C3	H7	110.852
C5	C3	H9	115.505	C5	C6	H12	112.826
C5	C6	H14	109.480	C6	C4	H8	110.852
C6	C4	H10	115.505	C6	C5	H11	112.826
C6	C5	H13	109.480	H7	C3	H9	107.706
H8	C4	H10	107.706	H11	C5	H13	107.744
H12	C6	H14	107.744

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP3/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: MP3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)