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	hartrees
Energy at 0K	-269.744407
Energy at 298.15K	-269.754134
HF Energy	-268.865090
Nuclear repulsion energy	235.525016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	2984	4.95
2	A	3169	2974	16.72
3	A	3109	2917	19.37
4	A	3104	2912	3.74
5	A	1919	1800	186.69
6	A	1574	1477	1.48
7	A	1520	1427	0.10
8	A	1396	1310	0.11
9	A	1358	1275	1.41
10	A	1266	1188	0.11
11	A	1222	1147	0.37
12	A	1075	1008	0.65
13	A	1000	938	0.17
14	A	935	877	0.41
15	A	850	797	0.35
16	A	745	699	0.77
17	A	584	548	4.52
18	A	244	229	0.05
19	B	3182	2986	24.43
20	B	3173	2978	22.73
21	B	3113	2921	31.75
22	B	3103	2912	6.24
23	B	1560	1463	5.72
24	B	1521	1427	19.77
25	B	1391	1305	2.01
26	B	1350	1266	11.34
27	B	1296	1216	2.15
28	B	1221	1146	64.49
29	B	1207	1132	1.40
30	B	1004	942	10.66
31	B	958	899	0.78
32	B	879	825	7.65
33	B	601	564	2.39
34	B	483	453	6.20
35	B	463	434	4.86
36	B	98	92	5.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.919
C3	0.000	1.241	0.030
C4	0.000	-1.241	0.030
C5	0.308	0.706	-1.374
C6	-0.308	-0.706	-1.374
H7	-1.005	1.681	0.073
H8	1.005	-1.681	0.073
H9	0.700	1.989	0.410
H10	-0.700	-1.989	0.410
H11	-0.086	1.340	-2.172
H12	0.086	-1.340	-2.172
H13	1.392	0.635	-1.516
H14	-1.392	-0.635	-1.516

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2093	2.4379	2.4379	3.5856	3.5856	2.8389	2.8389	2.7201	2.7201	4.5053	4.5053	3.9528	3.9528
C2	1.2093		1.5265	1.5265	2.4186	2.4186	2.1334	2.1334	2.1691	2.1691	3.3702	3.3702	2.8762	2.8762
C3	2.4379	1.5265		2.4817	1.5330	2.4197	1.0978	3.0904	1.0928	3.3265	2.2060	3.3936	2.1672	2.8013
C4	2.4379	1.5265	2.4817		2.4197	1.5330	3.0904	1.0978	3.3265	1.0928	3.3936	2.2060	2.8013	2.1672
C5	3.5856	2.4186	1.5330	2.4197		1.5407	2.1833	2.8774	2.2316	3.3853	1.0931	2.2076	1.0964	2.1701
C6	3.5856	2.4186	2.4197	1.5330	1.5407		2.8774	2.1833	3.3853	2.2316	2.2076	1.0931	2.1701	1.0964
H7	2.8389	2.1334	1.0978	3.0904	2.1833	2.8774		3.9173	1.7647	3.6982	2.4499	3.9193	3.0607	2.8357
H8	2.8389	2.1334	3.0904	1.0978	2.8774	2.1833	3.9173		3.6982	1.7647	3.9193	2.4499	2.8357	3.0607
H9	2.7201	2.1691	1.0928	3.3265	2.2316	3.3853	1.7647	3.6982		4.2170	2.7762	4.2573	2.4542	3.8694
H10	2.7201	2.1691	3.3265	1.0928	3.3853	2.2316	3.6982	1.7647	4.2170		4.2573	2.7762	3.8694	2.4542
H11	4.5053	3.3702	2.2060	3.3936	1.0931	2.2076	2.4499	3.9193	2.7762	4.2573		2.6854	1.7649	2.4567
H12	4.5053	3.3702	3.3936	2.2060	2.2076	1.0931	3.9193	2.4499	4.2573	2.7762	2.6854		2.4567	1.7649
H13	3.9528	2.8762	2.1672	2.8013	1.0964	2.1701	3.0607	2.8357	2.4542	3.8694	1.7649	2.4567		3.0606
H14	3.9528	2.8762	2.8013	2.1672	2.1701	1.0964	2.8357	3.0607	3.8694	2.4542	2.4567	1.7649	3.0606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.625	O1	C2	C4	125.625
C2	C3	C5	104.463	C2	C3	H7	107.646
C2	C3	H9	110.722	C2	C4	C6	104.463
C2	C4	H8	107.646	C2	C4	H10	110.722
C3	C2	C4	108.749	C3	C5	C6	103.856
C3	C5	H11	113.220	C3	C5	H13	109.907
C4	C6	C5	103.856	C4	C6	H12	113.220
C4	C6	H14	109.907	C5	C3	H7	111.093
C5	C3	H9	115.372	C5	C6	H12	112.792
C5	C6	H14	109.605	C6	C4	H8	111.093
C6	C4	H10	115.372	C6	C5	H11	112.792
C6	C5	H13	109.605	H7	C3	H9	107.327
H8	C4	H10	107.327	H11	C5	H13	107.428
H12	C6	H14	107.428

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP3=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)