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	hartrees
Energy at 0K	-269.122856
Energy at 298.15K	-269.132355
HF Energy	-269.122856
Nuclear repulsion energy	236.835533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3014	3.90
2	A	3052	3003	12.87
3	A	2980	2933	17.58
4	A	2968	2921	2.62
5	A	1844	1815	202.43
6	A	1429	1406	2.76
7	A	1364	1342	0.00
8	A	1287	1266	0.17
9	A	1251	1231	4.59
10	A	1169	1151	0.49
11	A	1144	1125	0.01
12	A	1025	1008	0.66
13	A	923	908	1.19
14	A	905	890	0.00
15	A	811	798	1.33
16	A	695	684	0.63
17	A	540	532	6.08
18	A	243	239	0.14
19	B	3063	3014	5.93
20	B	3056	3007	15.64
21	B	2988	2940	28.16
22	B	2969	2922	0.73
23	B	1417	1394	8.18
24	B	1363	1342	26.03
25	B	1289	1269	4.38
26	B	1241	1221	12.02
27	B	1205	1185	15.49
28	B	1139	1121	65.37
29	B	1110	1092	2.69
30	B	967	952	9.30
31	B	885	871	1.00
32	B	828	815	12.76
33	B	569	560	2.76
34	B	461	454	4.58
35	B	436	429	2.10
36	B	110	108	4.69

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.121
C2	0.000	0.000	0.916
C3	0.000	1.224	0.022
C4	0.000	-1.224	0.022
C5	0.316	0.694	-1.363
C6	-0.316	-0.694	-1.363
H7	-1.027	1.637	0.061
H8	1.027	-1.637	0.061
H9	0.666	2.006	0.417
H10	-0.666	-2.006	0.417
H11	-0.050	1.337	-2.178
H12	0.050	-1.337	-2.178
H13	1.411	0.602	-1.488
H14	-1.411	-0.602	-1.488

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2043	2.4291	2.4291	3.5659	3.5659	2.8249	2.8249	2.7150	2.7150	4.5023	4.5023	3.9209	3.9209
C2	1.2043		1.5155	1.5155	2.4033	2.4033	2.1140	2.1140	2.1720	2.1720	3.3715	3.3715	2.8518	2.8518
C3	2.4291	1.5155		2.4474	1.5160	2.3867	1.1083	3.0403	1.1007	3.3212	2.2041	3.3766	2.1581	2.7574
C4	2.4291	1.5155	2.4474		2.3867	1.5160	3.0403	1.1083	3.3212	1.1007	3.3766	2.2041	2.7574	2.1581
C5	3.5659	2.4033	1.5160	2.3867		1.5256	2.1727	2.8230	2.2382	3.3797	1.1009	2.2050	1.1058	2.1628
C6	3.5659	2.4033	2.3867	1.5160	1.5256		2.8230	2.1727	3.3797	2.2382	2.2050	1.1009	2.1628	1.1058
H7	2.8249	2.1140	1.1083	3.0403	2.1727	2.8230		3.8662	1.7695	3.6786	2.4617	3.8756	3.0685	2.7495
H8	2.8249	2.1140	3.0403	1.1083	2.8230	2.1727	3.8662		3.6786	1.7695	3.8756	2.4617	2.7495	3.0685
H9	2.7150	2.1720	1.1007	3.3212	2.2382	3.3797	1.7695	3.6786		4.2275	2.7739	4.2766	2.4805	3.8396
H10	2.7150	2.1720	3.3212	1.1007	3.3797	2.2382	3.6786	1.7695	4.2275		4.2766	2.7739	3.8396	2.4805
H11	4.5023	3.3715	2.2041	3.3766	1.1009	2.2050	2.4617	3.8756	2.7739	4.2766		2.6755	1.7747	2.4675
H12	4.5023	3.3715	3.3766	2.2041	2.2050	1.1009	3.8756	2.4617	4.2766	2.7739	2.6755		2.4675	1.7747
H13	3.9209	2.8518	2.1581	2.7574	1.1058	2.1628	3.0685	2.7495	2.4805	3.8396	1.7747	2.4675		3.0677
H14	3.9209	2.8518	2.7574	2.1581	2.1628	1.1058	2.7495	3.0685	3.8396	2.4805	2.4675	1.7747	3.0677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.154	O1	C2	C4	126.154
C2	C3	C5	104.891	C2	C3	H7	106.320
C2	C3	H9	111.249	C2	C4	C6	104.891
C2	C4	H8	106.320	C2	C4	H10	111.249
C3	C2	C4	107.692	C3	C5	C6	103.384
C3	C5	H11	113.816	C3	C5	H13	109.814
C4	C6	C5	103.384	C4	C6	H12	113.816
C4	C6	H14	109.814	C5	C3	H7	110.816
C5	C3	H9	116.705	C5	C6	H12	113.183
C5	C6	H14	109.521	C6	C4	H8	110.816
C6	C4	H10	116.705	C6	C5	H11	113.183
C6	C5	H13	109.521	H7	C3	H9	106.462
H8	C4	H10	106.462	H11	C5	H13	107.080
H12	C6	H14	107.080

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.265
2	C	0.364
3	C	-0.377
4	C	-0.377
5	C	-0.278
6	C	-0.278
7	H	0.167
8	H	0.167
9	H	0.161
10	H	0.161
11	H	0.138
12	H	0.138
13	H	0.139
14	H	0.139

	x	y	z
x	6.802	0.047	0.000
y	0.047	8.387	0.000
z	0.000	0.000	8.906

<r²>	150.621
(<r²>)^1/2	12.273

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)