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	hartrees
Energy at 0K	-270.312751
Energy at 298.15K	-270.322403
HF Energy	-270.013783
Nuclear repulsion energy	235.114566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3001	5.54
2	A	3142	2988	22.27
3	A	3081	2930	25.73
4	A	3076	2925	3.27
5	A	1796	1708	232.32
6	A	1536	1460	1.41
7	A	1477	1405	0.00
8	A	1363	1297	0.32
9	A	1326	1261	1.06
10	A	1236	1176	0.02
11	A	1191	1133	0.53
12	A	1049	998	0.84
13	A	977	929	0.16
14	A	910	865	0.36
15	A	826	786	1.21
16	A	722	686	1.54
17	A	572	544	5.21
18	A	238	226	0.13
19	B	3157	3002	25.05
20	B	3147	2993	30.86
21	B	3085	2934	41.88
22	B	3075	2924	7.90
23	B	1521	1447	5.04
24	B	1477	1405	20.61
25	B	1362	1295	1.69
26	B	1316	1252	8.69
27	B	1270	1208	2.19
28	B	1181	1123	29.49
29	B	1173	1116	35.46
30	B	982	934	10.50
31	B	936	891	0.62
32	B	858	816	9.05
33	B	591	562	2.21
34	B	473	450	4.82
35	B	453	431	4.18
36	B	102	97	5.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.919
C3	0.000	1.241	0.028
C4	0.000	-1.241	0.028
C5	0.305	0.709	-1.378
C6	-0.305	-0.709	-1.378
H7	-1.005	1.675	0.077
H8	1.005	-1.675	0.077
H9	0.695	1.991	0.409
H10	-0.695	-1.991	0.409
H11	-0.095	1.340	-2.173
H12	0.095	-1.340	-2.173
H13	1.388	0.644	-1.525
H14	-1.388	-0.644	-1.525

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2185	2.4474	2.4474	3.5995	3.5995	2.8398	2.8398	2.7265	2.7265	4.5149	4.5149	3.9696	3.9696
C2	1.2185		1.5278	1.5278	2.4234	2.4234	2.1277	2.1277	2.1693	2.1693	3.3711	3.3711	2.8836	2.8836
C3	2.4474	1.5278		2.4826	1.5344	2.4237	1.0962	3.0854	1.0907	3.3276	2.2053	3.3938	2.1671	2.8095
C4	2.4474	1.5278	2.4826		2.4237	1.5344	3.0854	1.0962	3.3276	1.0907	3.3938	2.2053	2.8095	2.1671
C5	3.5995	2.4234	1.5344	2.4237		1.5435	2.1836	2.8796	2.2335	3.3884	1.0909	2.2078	1.0945	2.1717
C6	3.5995	2.4234	2.4237	1.5344	1.5435		2.8796	2.1836	3.3884	2.2335	2.2078	1.0909	2.1717	1.0945
H7	2.8398	2.1277	1.0962	3.0854	2.1836	2.8796		3.9077	1.7613	3.6939	2.4497	3.9199	3.0590	2.8446
H8	2.8398	2.1277	3.0854	1.0962	2.8796	2.1836	3.9077		3.6939	1.7613	3.9199	2.4497	2.8446	3.0590
H9	2.7265	2.1693	1.0907	3.3276	2.2335	3.3884	1.7613	3.6939		4.2169	2.7772	4.2566	2.4565	3.8756
H10	2.7265	2.1693	3.3276	1.0907	3.3884	2.2335	3.6939	1.7613	4.2169		4.2566	2.7772	3.8756	2.4565
H11	4.5149	3.3711	2.2053	3.3938	1.0909	2.2078	2.4497	3.9199	2.7772	4.2566		2.6872	1.7615	2.4547
H12	4.5149	3.3711	3.3938	2.2053	2.2078	1.0909	3.9199	2.4497	4.2566	2.7772	2.6872		2.4547	1.7615
H13	3.9696	2.8836	2.1671	2.8095	1.0945	2.1717	3.0590	2.8446	2.4565	3.8756	1.7615	2.4547		3.0594
H14	3.9696	2.8836	2.8095	2.1671	2.1717	1.0945	2.8446	3.0590	3.8756	2.4565	2.4547	1.7615	3.0594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.664	O1	C2	C4	125.664
C2	C3	C5	104.627	C2	C3	H7	107.211
C2	C3	H9	110.771	C2	C4	C6	104.627
C2	C4	H8	107.211	C2	C4	H10	110.771
C3	C2	C4	108.672	C3	C5	C6	103.896
C3	C5	H11	113.199	C3	C5	H13	109.909
C4	C6	C5	103.896	C4	C6	H12	113.199
C4	C6	H14	109.909	C5	C3	H7	111.113
C5	C3	H9	115.562	C5	C6	H12	112.741
C5	C6	H14	109.652	C6	C4	H8	111.113
C6	C4	H10	115.562	C6	C5	H11	112.741
C6	C5	H13	109.652	H7	C3	H9	107.295
H8	C4	H10	107.295	H11	C5	H13	107.415
H12	C6	H14	107.415

All results from a given calculation for C₅H₈O (Cyclopentanone)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)