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	hartrees
Energy at 0K	-269.902300
Energy at 298.15K	-269.911992
HF Energy	-268.918304
Nuclear repulsion energy	235.682041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	2996	7.54
2	A	3153	2986	12.86
3	A	3090	2927	22.16
4	A	3082	2919	5.35
5	A	1808	1713	159.69
6	A	1548	1466	2.79
7	A	1491	1412	0.25
8	A	1370	1298	0.03
9	A	1332	1261	4.77
10	A	1249	1183	0.10
11	A	1201	1138	0.04
12	A	1065	1009	0.95
13	A	983	931	0.48
14	A	930	881	0.76
15	A	837	792	0.53
16	A	728	690	1.49
17	A	567	537	4.21
18	A	255	241	0.11
19	B	3167	3000	30.35
20	B	3158	2991	18.84
21	B	3093	2929	31.63
22	B	3082	2919	8.64
23	B	1535	1454	7.76
24	B	1492	1413	24.07
25	B	1364	1292	0.61
26	B	1327	1257	9.06
27	B	1276	1209	6.58
28	B	1189	1126	33.83
29	B	1183	1120	32.25
30	B	996	943	14.61
31	B	941	892	0.75
32	B	864	818	10.23
33	B	590	559	2.23
34	B	476	451	4.41
35	B	453	429	3.84
36	B	96	91	4.17

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.132
C2	0.000	0.000	0.920
C3	0.000	1.238	0.024
C4	0.000	-1.238	0.024
C5	0.318	0.701	-1.372
C6	-0.318	-0.701	-1.372
H7	-1.009	1.668	0.059
H8	1.009	-1.668	0.059
H9	0.688	1.992	0.412
H10	-0.688	-1.992	0.412
H11	-0.059	1.337	-2.176
H12	0.059	-1.337	-2.176
H13	1.402	0.611	-1.501
H14	-1.402	-0.611	-1.501

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2118	2.4441	2.4441	3.5869	3.5869	2.8456	2.8456	2.7200	2.7200	4.5106	4.5106	3.9414	3.9414
C2	1.2118		1.5279	1.5279	2.4173	2.4173	2.1310	2.1310	2.1679	2.1679	3.3725	3.3725	2.8634	2.8634
C3	2.4441	1.5279		2.4757	1.5291	2.4098	1.0974	3.0760	1.0922	3.3252	2.2031	3.3871	2.1642	2.7769
C4	2.4441	1.5279	2.4757		2.4098	1.5291	3.0760	1.0974	3.3252	1.0922	3.3871	2.2031	2.7769	2.1642
C5	3.5869	2.4173	1.5291	2.4098		1.5385	2.1775	2.8518	2.2333	3.3830	1.0924	2.2056	1.0955	2.1669
C6	3.5869	2.4173	2.4098	1.5291	1.5385		2.8518	2.1775	3.3830	2.2333	2.2056	1.0924	2.1669	1.0955
H7	2.8456	2.1310	1.0974	3.0760	2.1775	2.8518		3.8985	1.7637	3.6909	2.4506	3.8937	3.0596	2.7894
H8	2.8456	2.1310	3.0760	1.0974	2.8518	2.1775	3.8985		3.6909	1.7637	3.8937	2.4506	2.7894	3.0596
H9	2.7200	2.1679	1.0922	3.3252	2.2333	3.3830	1.7637	3.6909		4.2152	2.7723	4.2634	2.4650	3.8479
H10	2.7200	2.1679	3.3252	1.0922	3.3830	2.2333	3.6909	1.7637	4.2152		4.2634	2.7723	3.8479	2.4650
H11	4.5106	3.3725	2.2031	3.3871	1.0924	2.2056	2.4506	3.8937	2.7723	4.2634		2.6762	1.7652	2.4607
H12	4.5106	3.3725	3.3871	2.2031	2.2056	1.0924	3.8937	2.4506	4.2634	2.7723	2.6762		2.4607	1.7652
H13	3.9414	2.8634	2.1642	2.7769	1.0955	2.1669	3.0596	2.7894	2.4650	3.8479	1.7652	2.4607		3.0590
H14	3.9414	2.8634	2.7769	2.1642	2.1669	1.0955	2.7894	3.0596	3.8479	2.4650	2.4607	1.7652	3.0590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.887	O1	C2	C4	125.887
C2	C3	C5	104.506	C2	C3	H7	107.397
C2	C3	H9	110.564	C2	C4	C6	104.506
C2	C4	H8	107.397	C2	C4	H10	110.564
C3	C2	C4	108.225	C3	C5	C6	103.541
C3	C5	H11	113.313	C3	C5	H13	109.991
C4	C6	C5	103.541	C4	C6	H12	113.313
C4	C6	H14	109.991	C5	C3	H7	110.933
C5	C3	H9	115.855	C5	C6	H12	112.831
C5	C6	H14	109.551	C6	C4	H8	110.933
C6	C4	H10	115.855	C6	C5	H11	112.831
C6	C5	H13	109.551	H7	C3	H9	107.314
H8	C4	H10	107.314	H11	C5	H13	107.568
H12	C6	H14	107.568

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)