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	hartrees
Energy at 0K	-270.315367
Energy at 298.15K	-270.325018
HF Energy	-270.315367
Nuclear repulsion energy	236.158897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3004	6.72
2	A	3121	2992	24.41
3	A	3059	2932	26.93
4	A	3053	2926	2.80
5	A	1867	1789	250.70
6	A	1520	1457	2.93
7	A	1459	1399	0.05
8	A	1355	1298	0.07
9	A	1319	1264	2.79
10	A	1231	1180	0.10
11	A	1193	1143	0.28
12	A	1055	1011	0.92
13	A	969	928	0.39
14	A	922	883	0.66
15	A	826	791	0.98
16	A	718	689	0.78
17	A	567	543	5.70
18	A	237	227	0.13
19	B	3135	3005	29.90
20	B	3126	2996	33.20
21	B	3065	2938	43.32
22	B	3053	2926	7.44
23	B	1505	1443	7.64
24	B	1460	1399	24.79
25	B	1352	1295	1.64
26	B	1312	1258	10.03
27	B	1268	1216	5.57
28	B	1181	1132	17.26
29	B	1171	1123	60.25
30	B	989	948	13.16
31	B	932	894	0.96
32	B	853	818	11.41
33	B	588	563	2.80
34	B	476	456	5.40
35	B	454	435	3.15
36	B	105	101	5.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.124
C2	0.000	0.000	0.922
C3	0.000	1.234	0.028
C4	0.000	-1.234	0.028
C5	0.303	0.706	-1.372
C6	-0.303	-0.706	-1.372
H7	-1.008	1.667	0.078
H8	1.008	-1.667	0.078
H9	0.688	1.991	0.410
H10	-0.688	-1.991	0.410
H11	-0.095	1.337	-2.169
H12	0.095	-1.337	-2.169
H13	1.387	0.642	-1.521
H14	-1.387	-0.642	-1.521

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2014	2.4318	2.4318	3.5787	3.5787	2.8248	2.8248	2.7159	2.7159	4.4972	4.4972	3.9519	3.9519
C2	1.2014		1.5237	1.5237	2.4190	2.4190	2.1230	2.1230	2.1681	2.1681	3.3695	3.3695	2.8816	2.8816
C3	2.4318	1.5237		2.4673	1.5263	2.4108	1.0981	3.0710	1.0920	3.3194	2.2015	3.3832	2.1615	2.8001
C4	2.4318	1.5237	2.4673		2.4108	1.5263	3.0710	1.0981	3.3194	1.0920	3.3832	2.2015	2.8001	2.1615
C5	3.5787	2.4190	1.5263	2.4108		1.5359	2.1777	2.8684	2.2301	3.3805	1.0923	2.2030	1.0961	2.1665
C6	3.5787	2.4190	2.4108	1.5263	1.5359		2.8684	2.1777	3.3805	2.2301	2.2030	1.0923	2.1665	1.0961
H7	2.8248	2.1230	1.0981	3.0710	2.1777	2.8684		3.8957	1.7577	3.6871	2.4475	3.9103	3.0561	2.8339
H8	2.8248	2.1230	3.0710	1.0981	2.8684	2.1777	3.8957		3.6871	1.7577	3.9103	2.4475	2.8339	3.0561
H9	2.7159	2.1681	1.0920	3.3194	2.2301	3.3805	1.7577	3.6871		4.2133	2.7730	4.2520	2.4567	3.8683
H10	2.7159	2.1681	3.3194	1.0920	3.3805	2.2301	3.6871	1.7577	4.2133		4.2520	2.7730	3.8683	2.4567
H11	4.4972	3.3695	2.2015	3.3832	1.0923	2.2030	2.4475	3.9103	2.7730	4.2520		2.6815	1.7606	2.4509
H12	4.4972	3.3695	3.3832	2.2015	2.2030	1.0923	3.9103	2.4475	4.2520	2.7730	2.6815		2.4509	1.7606
H13	3.9519	2.8816	2.1615	2.8001	1.0961	2.1665	3.0561	2.8339	2.4567	3.8683	1.7606	2.4509		3.0565
H14	3.9519	2.8816	2.8001	2.1615	2.1665	1.0961	2.8339	3.0561	3.8683	2.4567	2.4509	1.7606	3.0565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.936	O1	C2	C4	125.936
C2	C3	C5	104.961	C2	C3	H7	107.025
C2	C3	H9	110.894	C2	C4	C6	104.961
C2	C4	H8	107.025	C2	C4	H10	110.894
C3	C2	C4	108.127	C3	C5	C6	103.866
C3	C5	H11	113.402	C3	C5	H13	109.940
C4	C6	C5	103.866	C4	C6	H12	113.402
C4	C6	H14	109.940	C5	C3	H7	111.112
C5	C3	H9	115.818	C5	C6	H12	112.816
C5	C6	H14	109.669	C6	C4	H8	111.112
C6	C4	H10	115.818	C6	C5	H11	112.816
C6	C5	H13	109.669	H7	C3	H9	106.758
H8	C4	H10	106.758	H11	C5	H13	107.132
H12	C6	H14	107.132

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	O	-0.306
2	C	0.347
3	C	-0.537
4	C	-0.537
5	C	-0.463
6	C	-0.463
7	H	0.255
8	H	0.255
9	H	0.256
10	H	0.256
11	H	0.236
12	H	0.236
13	H	0.232
14	H	0.232

	x	y	z
x	6.700	0.061	0.000
y	0.061	8.336	0.000
z	0.000	0.000	8.860

<r²>	152.071
(<r²>)^1/2	12.332

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)