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	hartrees
Energy at 0K	-270.437134
Energy at 298.15K	-270.446792
HF Energy	-270.089050
Nuclear repulsion energy	235.828915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3004	5.50
2	A	3117	2991	21.96
3	A	3057	2933	23.96
4	A	3051	2927	0.79
5	A	1800	1727	209.44
6	A	1522	1460	1.39
7	A	1464	1405	0.00
8	A	1351	1296	0.20
9	A	1316	1263	1.57
10	A	1232	1182	0.10
11	A	1182	1134	0.41
12	A	1043	1000	0.62
13	A	970	931	0.12
14	A	906	869	0.40
15	A	820	787	1.66
16	A	714	685	1.39
17	A	568	545	4.87
18	A	239	229	0.11
19	B	3132	3004	23.29
20	B	3122	2995	29.39
21	B	3063	2939	38.85
22	B	3051	2927	5.98
23	B	1510	1448	4.54
24	B	1464	1404	18.71
25	B	1353	1298	2.55
26	B	1309	1255	5.78
27	B	1263	1212	2.25
28	B	1174	1127	6.97
29	B	1163	1116	64.55
30	B	977	938	10.08
31	B	930	893	0.52
32	B	852	817	10.03
33	B	587	563	2.29
34	B	473	454	5.01
35	B	452	434	3.32
36	B	100	96	4.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.129
C2	0.000	0.000	0.922
C3	0.000	1.238	0.028
C4	0.000	-1.238	0.028
C5	0.307	0.706	-1.374
C6	-0.307	-0.706	-1.374
H7	-1.005	1.665	0.074
H8	1.005	-1.665	0.074
H9	0.689	1.989	0.407
H10	-0.689	-1.989	0.407
H11	-0.088	1.336	-2.168
H12	0.088	-1.336	-2.168
H13	1.386	0.637	-1.517
H14	-1.386	-0.637	-1.517

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2078	2.4390	2.4390	3.5874	3.5874	2.8299	2.8299	2.7195	2.7195	4.5017	4.5017	3.9531	3.9531
C2	1.2078		1.5267	1.5267	2.4217	2.4217	2.1217	2.1217	2.1667	2.1667	3.3678	3.3678	2.8769	2.8769
C3	2.4390	1.5267		2.4756	1.5306	2.4167	1.0932	3.0724	1.0873	3.3211	2.2004	3.3848	2.1612	2.7972
C4	2.4390	1.5267	2.4756		2.4167	1.5306	3.0724	1.0932	3.3211	1.0873	3.3848	2.2004	2.7972	2.1612
C5	3.5874	2.4217	1.5306	2.4167		1.5402	2.1765	2.8653	2.2282	3.3807	1.0875	2.2023	1.0913	2.1659
C6	3.5874	2.4217	2.4167	1.5306	1.5402		2.8653	2.1765	3.3807	2.2282	2.2023	1.0875	2.1659	1.0913
H7	2.8299	2.1217	1.0932	3.0724	2.1765	2.8653		3.8900	1.7564	3.6828	2.4450	3.9027	3.0510	2.8244
H8	2.8299	2.1217	3.0724	1.0932	2.8653	2.1765	3.8900		3.6828	1.7564	3.9027	2.4450	2.8244	3.0510
H9	2.7195	2.1667	1.0873	3.3211	2.2282	3.3807	1.7564	3.6828		4.2094	2.7684	4.2486	2.4533	3.8606
H10	2.7195	2.1667	3.3211	1.0873	3.3807	2.2282	3.6828	1.7564	4.2094		4.2486	2.7684	3.8606	2.4533
H11	4.5017	3.3678	2.2004	3.3848	1.0875	2.2023	2.4450	3.9027	2.7684	4.2486		2.6779	1.7568	2.4499
H12	4.5017	3.3678	3.3848	2.2004	2.2023	1.0875	3.9027	2.4450	4.2486	2.7684	2.6779		2.4499	1.7568
H13	3.9531	2.8769	2.1612	2.7972	1.0913	2.1659	3.0510	2.8244	2.4533	3.8606	1.7568	2.4499		3.0512
H14	3.9531	2.8769	2.7972	2.1612	2.1659	1.0913	2.8244	3.0510	3.8606	2.4533	2.4499	1.7568	3.0512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.832	O1	C2	C4	125.832
C2	C3	C5	104.767	C2	C3	H7	106.994
C2	C3	H9	110.843	C2	C4	C6	104.767
C2	C4	H8	106.994	C2	C4	H10	110.843
C3	C2	C4	108.337	C3	C5	C6	103.811
C3	C5	H11	113.288	C3	C5	H13	109.898
C4	C6	C5	103.811	C4	C6	H12	113.288
C4	C6	H14	109.898	C5	C3	H7	111.005
C5	C3	H9	115.632	C5	C6	H12	112.744
C5	C6	H14	109.597	C6	C4	H8	111.005
C6	C4	H10	115.632	C6	C5	H11	112.744
C6	C5	H13	109.597	H7	C3	H9	107.314
H8	C4	H10	107.314	H11	C5	H13	107.467
H12	C6	H14	107.467

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/cc-pVTZ

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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Number	Element	Mulliken
1	O	-0.257
2	C	0.190
3	C	-0.225
4	C	-0.225
5	C	-0.208
6	C	-0.208
7	H	0.120
8	H	0.120
9	H	0.127
10	H	0.127
11	H	0.115
12	H	0.115
13	H	0.104
14	H	0.104

	x	y	z
x	7.088	0.094	0.000
y	0.094	8.809	0.000
z	0.000	0.000	9.454

<r²>	152.699
(<r²>)^1/2	12.357

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)