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	hartrees
Energy at 0K	-268.926616
Energy at 298.15K	-268.936130
HF Energy	-268.926616
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3033	6.53
2	A	3076	3023	18.33
3	A	3016	2964	21.44
4	A	2995	2944	7.43
5	A	1716	1687	136.65
6	A	1526	1500	1.73
7	A	1471	1446	0.01
8	A	1344	1321	0.12
9	A	1301	1279	5.90
10	A	1233	1212	0.13
11	A	1157	1137	0.03
12	A	1019	1002	1.11
13	A	984	967	0.41
14	A	876	861	0.64
15	A	786	773	0.12
16	A	684	672	1.56
17	A	551	542	4.98
18	A	235	231	0.08
19	B	3089	3037	32.63
20	B	3080	3027	22.62
21	B	3020	2969	32.62
22	B	2994	2943	7.40
23	B	1518	1493	6.81
24	B	1471	1446	23.15
25	B	1341	1318	0.35
26	B	1309	1287	1.08
27	B	1254	1232	0.13
28	B	1183	1163	0.13
29	B	1078	1060	80.63
30	B	956	939	19.72
31	B	929	913	1.83
32	B	831	817	23.87
33	B	579	569	2.94
34	B	464	456	0.32
35	B	434	427	4.55
36	B	92	91	4.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.173
C2	0.000	0.000	0.937
C3	0.000	1.251	0.021
C4	0.000	-1.251	0.021
C5	0.320	0.712	-1.393
C6	-0.320	-0.712	-1.393
H7	-1.020	1.675	0.046
H8	1.020	-1.675	0.046
H9	0.696	2.010	0.399
H10	-0.696	-2.010	0.399
H11	-0.077	1.350	-2.193
H12	0.077	-1.350	-2.193
H13	1.410	0.620	-1.518
H14	-1.410	-0.620	-1.518

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2351	2.4894	2.4894	3.6503	3.6503	2.8920	2.8920	2.7692	2.7692	4.5700	4.5700	3.9994	3.9994
C2	1.2351		1.5513	1.5513	2.4580	2.4580	2.1535	2.1535	2.1940	2.1940	3.4098	3.4098	2.8989	2.8989
C3	2.4894	1.5513		2.5027	1.5467	2.4406	1.1043	3.0986	1.0971	3.3561	2.2170	3.4161	2.1805	2.8034
C4	2.4894	1.5513	2.5027		2.4406	1.5467	3.0986	1.1043	3.3561	1.0971	3.4161	2.2170	2.8034	2.1805
C5	3.6503	2.4580	1.5467	2.4406		1.5615	2.1896	2.8738	2.2448	3.4140	1.0969	2.2247	1.1008	2.1874
C6	3.6503	2.4580	2.4406	1.5467	1.5615		2.8738	2.1896	3.4140	2.2448	2.2247	1.0969	2.1874	1.1008
H7	2.8920	2.1535	1.1043	3.0986	2.1896	2.8738		3.9212	1.7835	3.7154	2.4515	3.9195	3.0762	2.8049
H8	2.8920	2.1535	3.0986	1.1043	2.8738	2.1896	3.9212		3.7154	1.7835	3.9195	2.4515	2.8049	3.0762
H9	2.7692	2.1940	1.0971	3.3561	2.2448	3.4140	1.7835	3.7154		4.2540	2.7845	4.2883	2.4734	3.8770
H10	2.7692	2.1940	3.3561	1.0971	3.4140	2.2448	3.7154	1.7835	4.2540		4.2883	2.7845	3.8770	2.4734
H11	4.5700	3.4098	2.2170	3.4161	1.0969	2.2247	2.4515	3.9195	2.7845	4.2883		2.7034	1.7881	2.4726
H12	4.5700	3.4098	3.4161	2.2170	2.2247	1.0969	3.9195	2.4515	4.2883	2.7845	2.7034		2.4726	1.7881
H13	3.9994	2.8989	2.1805	2.8034	1.1008	2.1874	3.0762	2.8049	2.4734	3.8770	1.7881	2.4726		3.0809
H14	3.9994	2.8989	2.8034	2.1805	2.1874	1.1008	2.8049	3.0762	3.8770	2.4734	2.4726	1.7881	3.0809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.345	O1	C2	C4	126.345
C2	C3	C5	105.487	C2	C3	H7	107.531
C2	C3	H9	110.489	C2	C4	C6	105.487
C2	C4	H8	107.531	C2	C4	H10	110.489
C3	C2	C4	107.310	C3	C5	C6	103.819
C3	C5	H11	113.068	C3	C5	H13	109.700
C4	C6	C5	103.819	C4	C6	H12	113.068
C4	C6	H14	109.700	C5	C3	H7	110.501
C5	C3	H9	114.843	C5	C6	H12	112.458
C5	C6	H14	109.515	C6	C4	H8	110.501
C6	C4	H10	114.843	C6	C5	H11	112.458
C6	C5	H13	109.515	H7	C3	H9	107.778
H8	C4	H10	107.778	H11	C5	H13	108.202
H12	C6	H14	108.202

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B97D3/3-21G

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	-0.444
2	C	0.442
3	C	-0.473
4	C	-0.473
5	C	-0.404
6	C	-0.404
7	H	0.235
8	H	0.235
9	H	0.231
10	H	0.231
11	H	0.206
12	H	0.206
13	H	0.207
14	H	0.207

	x	y	z
x	6.063	0.034	0.000
y	0.034	7.531	0.000
z	0.000	0.000	8.197

<r²>	155.778
(<r²>)^1/2	12.481

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)