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	hartrees
Energy at 0K	-270.300670
Energy at 298.15K	-270.310312
HF Energy	-270.008708
Nuclear repulsion energy	234.815720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3011	5.37
2	A	3129	2999	21.47
3	A	3064	2937	21.59
4	A	3059	2932	4.52
5	A	1821	1746	194.22
6	A	1497	1435	1.14
7	A	1436	1376	0.00
8	A	1347	1291	0.76
9	A	1307	1253	0.60
10	A	1223	1172	0.03
11	A	1178	1129	0.41
12	A	1045	1001	0.65
13	A	964	924	0.06
14	A	914	876	0.29
15	A	822	788	1.29
16	A	714	684	0.88
17	A	562	538	4.41
18	A	249	238	0.12
19	B	3143	3012	24.30
20	B	3133	3003	28.90
21	B	3068	2940	39.52
22	B	3059	2932	7.68
23	B	1482	1421	4.37
24	B	1437	1377	18.74
25	B	1343	1288	4.32
26	B	1301	1247	9.66
27	B	1252	1200	4.94
28	B	1168	1120	60.14
29	B	1160	1112	8.10
30	B	979	938	9.39
31	B	924	886	0.46
32	B	853	818	9.85
33	B	584	560	2.49
34	B	471	451	4.69
35	B	450	431	3.20
36	B	100	96	4.26

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.926
C3	0.000	1.241	0.026
C4	0.000	-1.241	0.026
C5	0.313	0.705	-1.377
C6	-0.313	-0.705	-1.377
H7	-1.018	1.668	0.066
H8	1.018	-1.668	0.066
H9	0.688	2.007	0.410
H10	-0.688	-2.007	0.410
H11	-0.070	1.344	-2.185
H12	0.070	-1.344	-2.185
H13	1.405	0.623	-1.511
H14	-1.405	-0.623	-1.511

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2125	2.4502	2.4502	3.5989	3.5989	2.8478	2.8478	2.7359	2.7359	4.5279	4.5279	3.9599	3.9599
C2	1.2125		1.5332	1.5332	2.4285	2.4285	2.1346	2.1346	2.1829	2.1829	3.3893	3.3893	2.8812	2.8812
C3	2.4502	1.5332		2.4826	1.5340	2.4196	1.1046	3.0824	1.0987	3.3422	2.2143	3.4022	2.1723	2.7952
C4	2.4502	1.5332	2.4826		2.4196	1.5340	3.0824	1.1046	3.3422	1.0987	3.4022	2.2143	2.7952	2.1723
C5	3.5989	2.4285	1.5340	2.4196		1.5433	2.1872	2.8656	2.2425	3.3987	1.0990	2.2159	1.1032	2.1764
C6	3.5989	2.4285	2.4196	1.5340	1.5433		2.8656	2.1872	3.3987	2.2425	2.2159	1.0990	2.1764	1.1032
H7	2.8478	2.1346	1.1046	3.0824	2.1872	2.8656		3.9081	1.7731	3.7052	2.4647	3.9145	3.0747	2.8086
H8	2.8478	2.1346	3.0824	1.1046	2.8656	2.1872	3.9081		3.7052	1.7731	3.9145	2.4647	2.8086	3.0747
H9	2.7359	2.1829	1.0987	3.3422	2.2425	3.3987	1.7731	3.7052		4.2425	2.7840	4.2829	2.4740	3.8717
H10	2.7359	2.1829	3.3422	1.0987	3.3987	2.2425	3.7052	1.7731	4.2425		4.2829	2.7840	3.8717	2.4740
H11	4.5279	3.3893	2.2143	3.4022	1.0990	2.2159	2.4647	3.9145	2.7840	4.2829		2.6910	1.7747	2.4711
H12	4.5279	3.3893	3.4022	2.2143	2.2159	1.0990	3.9145	2.4647	4.2829	2.7840	2.6910		2.4711	1.7747
H13	3.9599	2.8812	2.1723	2.7952	1.1032	2.1764	3.0747	2.8086	2.4740	3.8717	1.7747	2.4711		3.0746
H14	3.9599	2.8812	2.7952	2.1723	2.1764	1.1032	2.8086	3.0747	3.8717	2.4740	2.4711	1.7747	3.0746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.943	O1	C2	C4	125.943
C2	C3	C5	104.701	C2	C3	H7	106.911
C2	C3	H9	111.002	C2	C4	C6	104.701
C2	C4	H8	106.911	C2	C4	H10	111.002
C3	C2	C4	108.113	C3	C5	C6	103.674
C3	C5	H11	113.457	C3	C5	H13	109.840
C4	C6	C5	103.674	C4	C6	H12	113.457
C4	C6	H14	109.840	C5	C3	H7	110.925
C5	C3	H9	115.830	C5	C6	H12	112.910
C5	C6	H14	109.520	C6	C4	H8	110.925
C6	C4	H10	115.830	C6	C5	H11	112.910
C6	C5	H13	109.520	H7	C3	H9	107.172
H8	C4	H10	107.172	H11	C5	H13	107.395
H12	C6	H14	107.395

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)