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	hartrees
Energy at 0K	-268.884717
Energy at 298.15K	-268.894665
HF Energy	-268.884717
Nuclear repulsion energy	236.606130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	2954	5.04
2	A	3247	2936	36.44
3	A	3191	2885	15.63
4	A	3186	2881	15.44
5	A	2016	1823	345.02
6	A	1638	1481	1.02
7	A	1580	1429	0.30
8	A	1472	1331	0.28
9	A	1437	1299	0.00
10	A	1330	1202	0.16
11	A	1288	1165	2.03
12	A	1103	997	0.39
13	A	1051	950	0.06
14	A	954	862	0.28
15	A	882	797	0.52
16	A	770	697	0.24
17	A	610	552	6.49
18	A	248	224	0.06
19	B	3268	2955	38.35
20	B	3252	2940	50.45
21	B	3192	2887	46.78
22	B	3188	2883	20.31
23	B	1620	1465	4.38
24	B	1581	1429	19.34
25	B	1469	1328	1.51
26	B	1432	1295	10.56
27	B	1369	1238	0.39
28	B	1283	1160	33.49
29	B	1275	1153	28.86
30	B	1036	936	9.71
31	B	1000	904	1.44
32	B	914	827	5.96
33	B	629	569	2.92
34	B	511	462	8.52
35	B	489	442	7.99
36	B	103	93	6.87

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.111
C2	0.000	0.000	0.920
C3	0.000	1.238	0.036
C4	0.000	-1.238	0.036
C5	0.300	0.709	-1.372
C6	-0.300	-0.709	-1.372
H7	-0.996	1.674	0.088
H8	0.996	-1.674	0.088
H9	0.698	1.978	0.408
H10	-0.698	-1.978	0.408
H11	-0.107	1.336	-2.157
H12	0.107	-1.336	-2.157
H13	1.375	0.653	-1.526
H14	-1.375	-0.653	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1908	2.4168	2.4168	3.5667	3.5667	2.8085	2.8085	2.7020	2.7020	4.4730	4.4730	3.9426	3.9426
C2	1.1908		1.5220	1.5220	2.4177	2.4177	2.1183	2.1183	2.1595	2.1595	3.3560	3.3560	2.8811	2.8811
C3	2.4168	1.5220		2.4770	1.5331	2.4214	1.0884	3.0785	1.0832	3.3127	2.1968	3.3831	2.1615	2.8119
C4	2.4168	1.5220	2.4770		2.4214	1.5331	3.0785	1.0884	3.3127	1.0832	3.3831	2.1968	2.8119	2.1615
C5	3.5667	2.4177	1.5331	2.4214		1.5399	2.1773	2.8799	2.2219	3.3743	1.0839	2.1991	1.0875	2.1644
C6	3.5667	2.4177	2.4214	1.5331	1.5399		2.8799	2.1773	3.3743	2.2219	2.1991	1.0839	2.1644	1.0875
H7	2.8085	2.1183	1.0884	3.0785	2.1773	2.8799		3.8958	1.7509	3.6784	2.4375	3.9134	3.0445	2.8570
H8	2.8085	2.1183	3.0785	1.0884	2.8799	2.1773	3.8958		3.6784	1.7509	3.9134	2.4375	2.8570	3.0445
H9	2.7020	2.1595	1.0832	3.3127	2.2219	3.3743	1.7509	3.6784		4.1957	2.7636	4.2322	2.4403	3.8680
H10	2.7020	2.1595	3.3127	1.0832	3.3743	2.2219	3.6784	1.7509	4.1957		4.2322	2.7636	3.8680	2.4403
H11	4.4730	3.3560	2.1968	3.3831	1.0839	2.1991	2.4375	3.9134	2.7636	4.2322		2.6808	1.7495	2.4417
H12	4.4730	3.3560	3.3831	2.1968	2.1991	1.0839	3.9134	2.4375	4.2322	2.7636	2.6808		2.4417	1.7495
H13	3.9426	2.8811	2.1615	2.8119	1.0875	2.1644	3.0445	2.8570	2.4403	3.8680	1.7495	2.4417		3.0443
H14	3.9426	2.8811	2.8119	2.1615	2.1644	1.0875	2.8570	3.0445	3.8680	2.4403	2.4417	1.7495	3.0443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.538	O1	C2	C4	125.538
C2	C3	C5	104.627	C2	C3	H7	107.320
C2	C3	H9	110.846	C2	C4	C6	104.627
C2	C4	H8	107.320	C2	C4	H10	110.846
C3	C2	C4	108.924	C3	C5	C6	103.990
C3	C5	H11	113.043	C3	C5	H13	109.971
C4	C6	C5	103.990	C4	C6	H12	113.043
C4	C6	H14	109.971	C5	C3	H7	111.181
C5	C3	H9	115.171	C5	C6	H12	112.735
C5	C6	H14	109.730	C6	C4	H8	111.181
C6	C4	H10	115.171	C6	C5	H11	112.735
C6	C5	H13	109.730	H7	C3	H9	107.461
H8	C4	H10	107.461	H11	C5	H13	107.356
H12	C6	H14	107.356

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/6-31+G**

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	-0.508
2	C	0.057
3	C	-0.109
4	C	-0.109
5	C	-0.277
6	C	-0.277
7	H	0.167
8	H	0.167
9	H	0.166
10	H	0.166
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139

	x	y	z
x	6.672	0.063	0.000
y	0.063	7.980	0.000
z	0.000	0.000	8.869

<r²>	152.195
(<r²>)^1/2	12.337

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)