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	hartrees
Energy at 0K	-270.098700
Energy at 298.15K	-270.108388
HF Energy	-269.901227
Nuclear repulsion energy	233.260132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3142	7.67
2	A	3134	3134	18.42
3	A	3072	3072	22.50
4	A	3065	3065	7.05
5	A	1709	1709	141.65
6	A	1568	1568	1.42
7	A	1521	1521	0.00
8	A	1384	1384	0.11
9	A	1350	1350	1.65
10	A	1261	1261	0.05
11	A	1206	1206	0.43
12	A	1066	1066	0.81
13	A	1014	1014	0.24
14	A	909	909	0.42
15	A	836	836	0.17
16	A	740	740	1.13
17	A	588	588	4.72
18	A	220	220	0.04
19	B	3147	3147	40.73
20	B	3136	3136	20.80
21	B	3076	3076	36.08
22	B	3063	3063	8.68
23	B	1561	1561	5.50
24	B	1521	1521	21.00
25	B	1392	1392	2.52
26	B	1341	1341	1.41
27	B	1296	1296	0.35
28	B	1209	1209	0.45
29	B	1184	1184	80.52
30	B	997	997	14.46
31	B	961	961	2.01
32	B	869	869	9.43
33	B	606	606	2.68
34	B	472	472	2.77
35	B	455	455	6.57
36	B	101	101	5.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.162
C2	0.000	0.000	0.918
C3	0.000	1.250	0.032
C4	0.000	-1.250	0.032
C5	0.288	0.723	-1.391
C6	-0.288	-0.723	-1.391
H7	-0.995	1.713	0.091
H8	0.995	-1.713	0.091
H9	0.720	1.985	0.402
H10	-0.720	-1.985	0.402
H11	-0.152	1.346	-2.174
H12	0.152	-1.346	-2.174
H13	1.371	0.689	-1.567
H14	-1.371	-0.689	-1.567

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2440	2.4700	2.4700	3.6378	3.6378	2.8657	2.8657	2.7490	2.7490	4.5433	4.5433	4.0323	4.0323
C2	1.2440		1.5321	1.5321	2.4372	2.4372	2.1465	2.1465	2.1737	2.1737	3.3763	3.3763	2.9205	2.9205
C3	2.4700	1.5321		2.4991	1.5447	2.4491	1.0992	3.1256	1.0938	3.3344	2.2133	3.4101	2.1789	2.8624
C4	2.4700	1.5321	2.4991		2.4491	1.5447	3.1256	1.0992	3.3344	1.0938	3.4101	2.2133	2.8624	2.1789
C5	3.6378	2.4372	1.5447	2.4491		1.5559	2.1968	2.9376	2.2354	3.4007	1.0934	2.2164	1.0972	2.1854
C6	3.6378	2.4372	2.4491	1.5447	1.5559		2.9376	2.1968	3.4007	2.2354	2.2164	1.0934	2.1854	1.0972
H7	2.8657	2.1465	1.0992	3.1256	2.1968	2.9376		3.9617	1.7641	3.7210	2.4450	3.9758	3.0649	2.9428
H8	2.8657	2.1465	3.1256	1.0992	2.9376	2.1968	3.9617		3.7210	1.7641	3.9758	2.4450	2.9428	3.0649
H9	2.7490	2.1737	1.0938	3.3344	2.2354	3.4007	1.7641	3.7210		4.2231	2.7938	4.2496	2.4452	3.9242
H10	2.7490	2.1737	3.3344	1.0938	3.4007	2.2354	3.7210	1.7641	4.2231		4.2496	2.7938	3.9242	2.4452
H11	4.5433	3.3763	2.2133	3.4101	1.0934	2.2164	2.4450	3.9758	2.7938	4.2496		2.7099	1.7661	2.4493
H12	4.5433	3.3763	3.4101	2.2133	2.2164	1.0934	3.9758	2.4450	4.2496	2.7938	2.7099		2.4493	1.7661
H13	4.0323	2.9205	2.1789	2.8624	1.0972	2.1854	3.0649	2.9428	2.4452	3.9242	1.7661	2.4493		3.0686
H14	4.0323	2.9205	2.8624	2.1789	2.1854	1.0972	2.9428	3.0649	3.9242	2.4452	2.4493	1.7661	3.0686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.355	O1	C2	C4	125.355
C2	C3	C5	104.767	C2	C3	H7	108.195
C2	C3	H9	110.638	C2	C4	C6	104.767
C2	C4	H8	108.195	C2	C4	H10	110.638
C3	C2	C4	109.290	C3	C5	C6	104.346
C3	C5	H11	112.950	C3	C5	H13	109.977
C4	C6	C5	104.346	C4	C6	H12	112.950
C4	C6	H14	109.977	C5	C3	H7	111.261
C5	C3	H9	114.747	C5	C6	H12	112.387
C5	C6	H14	109.711	C6	C4	H8	111.261
C6	C4	H10	114.747	C6	C5	H11	112.387
C6	C5	H13	109.711	H7	C3	H9	107.103
H8	C4	H10	107.103	H11	C5	H13	107.457
H12	C6	H14	107.457

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)