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	hartrees
Energy at 0K	-269.902535
Energy at 298.15K	-269.912248
HF Energy	-268.953254
Nuclear repulsion energy	236.008360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	2971	5.27
2	A	3163	2958	22.09
3	A	3099	2898	21.98
4	A	3096	2895	1.23
5	A	1899	1776	219.89
6	A	1540	1440	1.03
7	A	1487	1390	0.10
8	A	1388	1298	0.14
9	A	1349	1262	0.90
10	A	1253	1171	0.00
11	A	1207	1129	0.68
12	A	1062	993	0.62
13	A	988	924	0.12
14	A	923	863	0.36
15	A	840	786	1.12
16	A	732	685	0.76
17	A	574	537	4.29
18	A	240	225	0.11
19	B	3179	2973	28.52
20	B	3167	2962	31.27
21	B	3103	2902	39.25
22	B	3096	2896	8.05
23	B	1522	1423	4.27
24	B	1487	1391	16.04
25	B	1381	1291	1.27
26	B	1337	1250	11.80
27	B	1282	1199	2.40
28	B	1199	1122	42.92
29	B	1185	1109	16.49
30	B	994	929	10.03
31	B	948	887	0.43
32	B	868	812	6.87
33	B	592	554	1.85
34	B	486	455	8.23
35	B	457	427	2.60
36	B	92	86	4.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.121
C2	0.000	0.000	0.921
C3	0.000	1.240	0.030
C4	0.000	-1.240	0.030
C5	0.310	0.705	-1.372
C6	-0.310	-0.705	-1.372
H7	-1.005	1.670	0.070
H8	1.005	-1.670	0.070
H9	0.697	1.985	0.409
H10	-0.697	-1.985	0.409
H11	-0.082	1.336	-2.168
H12	0.082	-1.336	-2.168
H13	1.391	0.628	-1.509
H14	-1.391	-0.628	-1.509

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2008	2.4313	2.4313	3.5774	3.5774	2.8294	2.8294	2.7132	2.7132	4.4931	4.4931	3.9382	3.9382
C2	1.2008		1.5268	1.5268	2.4187	2.4187	2.1263	2.1263	2.1655	2.1655	3.3660	3.3660	2.8693	2.8693
C3	2.4313	1.5268		2.4806	1.5327	2.4181	1.0936	3.0789	1.0882	3.3216	2.2014	3.3876	2.1634	2.7918
C4	2.4313	1.5268	2.4806		2.4181	1.5327	3.0789	1.0936	3.3216	1.0882	3.3876	2.2014	2.7918	2.1634
C5	3.5774	2.4187	1.5327	2.4181		1.5408	2.1773	2.8641	2.2268	3.3799	1.0885	2.2029	1.0925	2.1658
C6	3.5774	2.4187	2.4181	1.5327	1.5408		2.8641	2.1773	3.3799	2.2268	2.2029	1.0885	2.1658	1.0925
H7	2.8294	2.1263	1.0936	3.0789	2.1773	2.8641		3.8977	1.7639	3.6835	2.4437	3.9019	3.0532	2.8145
H8	2.8294	2.1263	3.0789	1.0936	2.8641	2.1773	3.8977		3.6835	1.7639	3.9019	2.4437	2.8145	3.0532
H9	2.7132	2.1655	1.0882	3.3216	2.2268	3.3799	1.7639	3.6835		4.2082	2.7684	4.2483	2.4498	3.8557
H10	2.7132	2.1655	3.3216	1.0882	3.3799	2.2268	3.6835	1.7639	4.2082		4.2483	2.7684	3.8557	2.4498
H11	4.4931	3.3660	2.2014	3.3876	1.0885	2.2029	2.4437	3.9019	2.7684	4.2483		2.6777	1.7623	2.4509
H12	4.4931	3.3660	3.3876	2.2014	2.2029	1.0885	3.9019	2.4437	4.2483	2.7684	2.6777		2.4509	1.7623
H13	3.9382	2.8693	2.1634	2.7918	1.0925	2.1658	3.0532	2.8145	2.4498	3.8557	1.7623	2.4509		3.0528
H14	3.9382	2.8693	2.7918	2.1634	2.1658	1.0925	2.8145	3.0532	3.8557	2.4498	2.4509	1.7623	3.0528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.675	O1	C2	C4	125.675
C2	C3	C5	104.475	C2	C3	H7	107.317
C2	C3	H9	110.694	C2	C4	C6	104.475
C2	C4	H8	107.317	C2	C4	H10	110.694
C3	C2	C4	108.650	C3	C5	C6	103.772
C3	C5	H11	113.163	C3	C5	H13	109.861
C4	C6	C5	103.772	C4	C6	H12	113.163
C4	C6	H14	109.861	C5	C3	H7	110.891
C5	C3	H9	115.303	C5	C6	H12	112.691
C5	C6	H14	109.491	C6	C4	H8	110.891
C6	C4	H10	115.303	C6	C5	H11	112.691
C6	C5	H13	109.491	H7	C3	H9	107.892
H8	C4	H10	107.892	H11	C5	H13	107.805
H12	C6	H14	107.805

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)