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	hartrees
Energy at 0K	-48.570074
Energy at 298.15K	-48.579675
HF Energy	-47.794591
Nuclear repulsion energy	126.310595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3021	4.88
2	A	3167	3007	9.64
3	A	3104	2947	23.55
4	A	3097	2940	17.68
5	A	1779	1689	173.16
6	A	1540	1463	1.37
7	A	1483	1408	0.17
8	A	1370	1301	0.39
9	A	1334	1266	1.63
10	A	1242	1179	0.04
11	A	1203	1142	0.10
12	A	1062	1008	1.18
13	A	973	924	0.54
14	A	921	874	0.93
15	A	835	793	0.17
16	A	725	688	2.21
17	A	562	533	4.76
18	A	244	232	0.05
19	B	3187	3026	56.65
20	B	3174	3013	15.91
21	B	3101	2944	31.93
22	B	3097	2940	20.37
23	B	1523	1446	6.38
24	B	1486	1411	21.88
25	B	1358	1290	1.15
26	B	1328	1261	12.30
27	B	1274	1209	7.38
28	B	1196	1136	50.58
29	B	1181	1121	5.31
30	B	991	941	13.81
31	B	923	877	1.57
32	B	862	819	9.73
33	B	578	549	1.82
34	B	467	444	4.13
35	B	446	424	4.26
36	B	94	89	4.89

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.162
C2	0.000	0.000	0.925
C3	0.000	1.255	0.025
C4	0.000	-1.255	0.025
C5	0.321	0.709	-1.388
C6	-0.321	-0.709	-1.388
H7	-1.017	1.689	0.059
H8	1.017	-1.689	0.059
H9	0.706	2.007	0.414
H10	-0.706	-2.007	0.414
H11	-0.074	1.353	-2.193
H12	0.074	-1.353	-2.193
H13	1.415	0.623	-1.522
H14	-1.415	-0.623	-1.522

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2377	2.4787	2.4787	3.6349	3.6349	2.8830	2.8830	2.7537	2.7537	4.5617	4.5617	3.9960	3.9960
C2	1.2377		1.5440	1.5440	2.4403	2.4403	2.1534	2.1534	2.1879	2.1879	3.3997	3.3997	2.8945	2.8945
C3	2.4787	1.5440		2.5092	1.5479	2.4406	1.1068	3.1148	1.1029	3.3597	2.2215	3.4240	2.1894	2.8146
C4	2.4787	1.5440	2.5092		2.4406	1.5479	3.1148	1.1068	3.3597	1.1029	3.4240	2.2215	2.8146	2.1894
C5	3.6349	2.4403	1.5479	2.4406		1.5572	2.2012	2.8867	2.2539	3.4178	1.1039	2.2275	1.1057	2.1925
C6	3.6349	2.4403	2.4406	1.5479	1.5572		2.8867	2.2012	3.4178	2.2539	2.2275	1.1039	2.1925	1.1057
H7	2.8830	2.1534	1.1068	3.1148	2.2012	2.8867		3.9437	1.7883	3.7260	2.4652	3.9394	3.0908	2.8297
H8	2.8830	2.1534	3.1148	1.1068	2.8867	2.2012	3.9437		3.7260	1.7883	3.9394	2.4652	2.8297	3.0908
H9	2.7537	2.1879	1.1029	3.3597	2.2539	3.4178	1.7883	3.7260		4.2551	2.7994	4.2995	2.4832	3.8946
H10	2.7537	2.1879	3.3597	1.1029	3.4178	2.2539	3.7260	1.7883	4.2551		4.2995	2.7994	3.8946	2.4832
H11	4.5617	3.3997	2.2215	3.4240	1.1039	2.2275	2.4652	3.9394	2.7994	4.2995		2.7095	1.7889	2.4804
H12	4.5617	3.3997	3.4240	2.2215	2.2275	1.1039	3.9394	2.4652	4.2995	2.7994	2.7095		2.4804	1.7889
H13	3.9960	2.8945	2.1894	2.8146	1.1057	2.1925	3.0908	2.8297	2.4832	3.8946	1.7889	2.4804		3.0923
H14	3.9960	2.8945	2.8146	2.1894	2.1925	1.1057	2.8297	3.0908	3.8946	2.4832	2.4804	1.7889	3.0923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.654	O1	C2	C4	125.654
C2	C3	C5	104.229	C2	C3	H7	107.504
C2	C3	H9	110.387	C2	C4	C6	104.229
C2	C4	H8	107.504	C2	C4	H10	110.387
C3	C2	C4	108.693	C3	C5	C6	103.624
C3	C5	H11	112.734	C3	C5	H13	110.079
C4	C6	C5	103.624	C4	C6	H12	112.734
C4	C6	H14	110.079	C5	C3	H7	110.932
C5	C3	H9	115.454	C5	C6	H12	112.552
C5	C6	H14	109.678	C6	C4	H8	110.932
C6	C4	H10	115.454	C6	C5	H11	112.552
C6	C5	H13	109.678	H7	C3	H9	108.053
H8	C4	H10	108.053	H11	C5	H13	108.118
H12	C6	H14	108.118

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)