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	hartrees
Energy at 0K	-269.113865
Energy at 298.15K	-269.123371
HF Energy	-269.113865
Nuclear repulsion energy	236.475960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3015	3.92
2	A	3061	3003	13.34
3	A	2989	2933	18.00
4	A	2977	2921	3.14
5	A	1841	1807	201.49
6	A	1448	1421	3.00
7	A	1381	1355	0.01
8	A	1297	1273	0.12
9	A	1259	1235	4.93
10	A	1175	1153	0.35
11	A	1151	1130	0.01
12	A	1028	1009	0.73
13	A	923	906	1.35
14	A	909	892	0.06
15	A	811	796	0.95
16	A	698	684	0.81
17	A	544	534	6.75
18	A	244	239	0.14
19	B	3072	3014	6.52
20	B	3065	3008	17.15
21	B	2997	2941	29.55
22	B	2977	2922	0.87
23	B	1435	1408	9.27
24	B	1382	1356	27.49
25	B	1298	1274	4.07
26	B	1249	1226	17.92
27	B	1213	1190	16.31
28	B	1147	1125	68.46
29	B	1116	1095	1.77
30	B	968	950	10.16
31	B	893	876	1.52
32	B	832	817	13.29
33	B	571	560	2.83
34	B	459	451	4.78
35	B	435	427	2.25
36	B	113	111	5.23

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.126
C2	0.000	0.000	0.914
C3	0.000	1.225	0.022
C4	0.000	-1.225	0.022
C5	0.313	0.696	-1.365
C6	-0.313	-0.696	-1.365
H7	-1.026	1.643	0.064
H8	1.026	-1.643	0.064
H9	0.671	2.005	0.417
H10	-0.671	-2.005	0.417
H11	-0.058	1.338	-2.180
H12	0.058	-1.338	-2.180
H13	1.408	0.609	-1.493
H14	-1.408	-0.609	-1.493

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2118	2.4348	2.4348	3.5737	3.5737	2.8293	2.8293	2.7188	2.7188	4.5096	4.5096	3.9310	3.9310
C2	1.2118		1.5158	1.5158	2.4038	2.4038	2.1154	2.1154	2.1718	2.1718	3.3717	3.3717	2.8547	2.8547
C3	2.4348	1.5158		2.4509	1.5173	2.3908	1.1086	3.0464	1.1014	3.3225	2.2059	3.3799	2.1584	2.7648
C4	2.4348	1.5158	2.4509		2.3908	1.5173	3.0464	1.1086	3.3225	1.1014	3.3799	2.2059	2.7648	2.1584
C5	3.5737	2.4038	1.5173	2.3908		1.5270	2.1750	2.8322	2.2390	3.3820	1.1016	2.2062	1.1061	2.1640
C6	3.5737	2.4038	2.3908	1.5173	1.5270		2.8322	2.1750	3.3820	2.2390	2.2062	1.1016	2.1640	1.1061
H7	2.8293	2.1154	1.1086	3.0464	2.1750	2.8322		3.8737	1.7713	3.6813	2.4627	3.8851	3.0689	2.7640
H8	2.8293	2.1154	3.0464	1.1086	2.8322	2.1750	3.8737		3.6813	1.7713	3.8851	2.4627	2.7640	3.0689
H9	2.7188	2.1718	1.1014	3.3225	2.2390	3.3820	1.7713	3.6813		4.2280	2.7782	4.2765	2.4771	3.8473
H10	2.7188	2.1718	3.3225	1.1014	3.3820	2.2390	3.6813	1.7713	4.2280		4.2765	2.7782	3.8473	2.4771
H11	4.5096	3.3717	2.2059	3.3799	1.1016	2.2062	2.4627	3.8851	2.7782	4.2765		2.6782	1.7758	2.4666
H12	4.5096	3.3717	3.3799	2.2059	2.2062	1.1016	3.8851	2.4627	4.2765	2.7782	2.6782		2.4666	1.7758
H13	3.9310	2.8547	2.1584	2.7648	1.1061	2.1640	3.0689	2.7640	2.4771	3.8473	1.7758	2.4666		3.0684
H14	3.9310	2.8547	2.7648	2.1584	2.1640	1.1061	2.7640	3.0689	3.8473	2.4771	2.4666	1.7758	3.0684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.055	O1	C2	C4	126.055
C2	C3	C5	104.847	C2	C3	H7	106.388
C2	C3	H9	111.174	C2	C4	C6	104.847
C2	C4	H8	106.388	C2	C4	H10	111.174
C3	C2	C4	107.890	C3	C5	C6	103.503
C3	C5	H11	113.824	C3	C5	H13	109.729
C4	C6	C5	103.503	C4	C6	H12	113.824
C4	C6	H14	109.729	C5	C3	H7	110.882
C5	C3	H9	116.624	C5	C6	H12	113.139
C5	C6	H14	109.500	C6	C4	H8	110.882
C6	C4	H10	116.624	C6	C5	H11	113.139
C6	C5	H13	109.500	H7	C3	H9	106.539
H8	C4	H10	106.539	H11	C5	H13	107.099
H12	C6	H14	107.099

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: LSDA/6-31G**

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	-0.394
2	C	0.362
3	C	-0.324
4	C	-0.324
5	C	-0.277
6	C	-0.277
7	H	0.171
8	H	0.171
9	H	0.165
10	H	0.165
11	H	0.138
12	H	0.138
13	H	0.143
14	H	0.143

	x	y	z
x	6.626	0.032	0.000
y	0.032	8.111	0.000
z	0.000	0.000	8.726

<r²>	151.051
(<r²>)^1/2	12.290

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)