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	hartrees
Energy at 0K	-270.463765
Energy at 298.15K	-270.473435
HF Energy	-270.089157
Nuclear repulsion energy	236.120450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2994	5.11
2	A	3118	2980	23.75
3	A	3059	2924	22.66
4	A	3052	2917	0.34
5	A	1804	1724	210.00
6	A	1525	1458	1.42
7	A	1467	1402	0.00
8	A	1353	1293	0.18
9	A	1318	1260	1.66
10	A	1233	1179	0.12
11	A	1184	1131	0.40
12	A	1045	998	0.63
13	A	971	928	0.13
14	A	909	868	0.41
15	A	822	786	1.68
16	A	715	684	1.35
17	A	568	543	4.94
18	A	242	231	0.12
19	B	3132	2994	20.94
20	B	3122	2984	30.45
21	B	3066	2930	40.17
22	B	3053	2918	5.28
23	B	1513	1446	4.66
24	B	1467	1402	19.01
25	B	1355	1295	2.46
26	B	1310	1252	6.03
27	B	1265	1209	2.42
28	B	1176	1124	9.36
29	B	1166	1114	61.95
30	B	979	936	10.10
31	B	931	890	0.53
32	B	854	816	10.14
33	B	588	562	2.31
34	B	475	454	5.09
35	B	453	433	3.25
36	B	101	96	4.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.127
C2	0.000	0.000	0.920
C3	0.000	1.236	0.028
C4	0.000	-1.236	0.028
C5	0.307	0.705	-1.373
C6	-0.307	-0.705	-1.373
H7	-1.005	1.661	0.073
H8	1.005	-1.661	0.073
H9	0.686	1.988	0.407
H10	-0.686	-1.988	0.407
H11	-0.083	1.335	-2.167
H12	0.083	-1.335	-2.167
H13	1.386	0.633	-1.513
H14	-1.386	-0.633	-1.513

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2068	2.4361	2.4361	3.5831	3.5831	2.8266	2.8266	2.7166	2.7166	4.4974	4.4974	3.9459	3.9459
C2	1.2068		1.5245	1.5245	2.4183	2.4183	2.1183	2.1183	2.1645	2.1645	3.3644	3.3644	2.8708	2.8708
C3	2.4361	1.5245		2.4720	1.5288	2.4131	1.0922	3.0666	1.0861	3.3176	2.1985	3.3811	2.1584	2.7906
C4	2.4361	1.5245	2.4720		2.4131	1.5288	3.0666	1.0922	3.3176	1.0861	3.3811	2.1985	2.7906	2.1584
C5	3.5831	2.4183	1.5288	2.4131		1.5383	2.1737	2.8588	2.2260	3.3771	1.0864	2.2004	1.0903	2.1629
C6	3.5831	2.4183	2.4131	1.5288	1.5383		2.8588	2.1737	3.3771	2.2260	2.2004	1.0864	2.1629	1.0903
H7	2.8266	2.1183	1.0922	3.0666	2.1737	2.8588		3.8827	1.7548	3.6777	2.4437	3.8954	3.0478	2.8142
H8	2.8266	2.1183	3.0666	1.0922	2.8588	2.1737	3.8827		3.6777	1.7548	3.8954	2.4437	2.8142	3.0478
H9	2.7166	2.1645	1.0861	3.3176	2.2260	3.3771	1.7548	3.6777		4.2055	2.7648	4.2457	2.4517	3.8532
H10	2.7166	2.1645	3.3176	1.0861	3.3771	2.2260	3.6777	1.7548	4.2055		4.2457	2.7648	3.8532	2.4517
H11	4.4974	3.3644	2.1985	3.3811	1.0864	2.2004	2.4437	3.8954	2.7648	4.2457		2.6745	1.7552	2.4488
H12	4.4974	3.3644	3.3811	2.1985	2.2004	1.0864	3.8954	2.4437	4.2457	2.7648	2.6745		2.4488	1.7552
H13	3.9459	2.8708	2.1584	2.7906	1.0903	2.1629	3.0478	2.8142	2.4517	3.8532	1.7552	2.4488		3.0478
H14	3.9459	2.8708	2.7906	2.1584	2.1629	1.0903	2.8142	3.0478	3.8532	2.4517	2.4488	1.7552	3.0478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.831	O1	C2	C4	125.831
C2	C3	C5	104.750	C2	C3	H7	106.937
C2	C3	H9	110.894	C2	C4	C6	104.750
C2	C4	H8	106.937	C2	C4	H10	110.894
C3	C2	C4	108.338	C3	C5	C6	103.768
C3	C5	H11	113.337	C3	C5	H13	109.860
C4	C6	C5	103.768	C4	C6	H12	113.337
C4	C6	H14	109.860	C5	C3	H7	110.965
C5	C3	H9	115.667	C5	C6	H12	112.794
C5	C6	H14	109.560	C6	C4	H8	110.965
C6	C4	H10	115.667	C6	C5	H11	112.794
C6	C5	H13	109.560	H7	C3	H9	107.333
H8	C4	H10	107.333	H11	C5	H13	107.479
H12	C6	H14	107.479

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)