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	hartrees
Energy at 0K	-270.377383
Energy at 298.15K	-270.386881
HF Energy	-270.377383
Nuclear repulsion energy	231.505898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3038	3015	9.02
2	A	3032	3009	25.29
3	A	2972	2949	25.13
4	A	2958	2936	7.77
5	A	1669	1656	156.15
6	A	1513	1502	0.87
7	A	1461	1450	0.42
8	A	1326	1316	0.47
9	A	1291	1282	1.22
10	A	1210	1201	0.00
11	A	1153	1145	0.40
12	A	1016	1008	0.84
13	A	973	966	0.19
14	A	869	863	0.31
15	A	793	787	0.42
16	A	702	697	1.62
17	A	564	560	4.99
18	A	216	215	0.06
19	B	3043	3020	48.59
20	B	3033	3010	26.92
21	B	2977	2955	42.44
22	B	2957	2935	10.34
23	B	1507	1495	4.11
24	B	1460	1449	18.49
25	B	1335	1325	3.94
26	B	1284	1274	0.87
27	B	1243	1233	0.32
28	B	1159	1150	0.23
29	B	1109	1100	88.09
30	B	957	950	13.40
31	B	921	914	2.42
32	B	831	825	12.90
33	B	585	581	2.87
34	B	456	452	1.65
35	B	438	435	4.99
36	B	103	102	5.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.179
C2	0.000	0.000	0.931
C3	0.000	1.258	0.031
C4	0.000	-1.258	0.031
C5	0.288	0.729	-1.403
C6	-0.288	-0.729	-1.403
H7	-1.005	1.721	0.094
H8	1.005	-1.721	0.094
H9	0.719	2.006	0.404
H10	-0.719	-2.006	0.404
H11	-0.156	1.356	-2.192
H12	0.156	-1.356	-2.192
H13	1.379	0.699	-1.581
H14	-1.379	-0.699	-1.581

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2480	2.4892	2.4892	3.6662	3.6662	2.8841	2.8841	2.7732	2.7732	4.5785	4.5785	4.0649	4.0649
C2	1.2480		1.5468	1.5468	2.4615	2.4615	2.1615	2.1615	2.1950	2.1950	3.4076	3.4076	2.9491	2.9491
C3	2.4892	1.5468		2.5165	1.5552	2.4673	1.1083	3.1448	1.1020	3.3630	2.2301	3.4349	2.1938	2.8860
C4	2.4892	1.5468	2.5165		2.4673	1.5552	3.1448	1.1083	3.3630	1.1020	3.4349	2.2301	2.8860	2.1938
C5	3.6662	2.4615	1.5552	2.4673		1.5679	2.2130	2.9590	2.2536	3.4288	1.1016	2.2332	1.1055	2.2024
C6	3.6662	2.4615	2.4673	1.5552	1.5679		2.9590	2.2130	3.4288	2.2536	2.2332	1.1016	2.2024	1.1055
H7	2.8841	2.1615	1.1083	3.1448	2.2130	2.9590		3.9859	1.7745	3.7506	2.4652	4.0051	3.0878	2.9663
H8	2.8841	2.1615	3.1448	1.1083	2.9590	2.2130	3.9859		3.7506	1.7745	4.0051	2.4652	2.9663	3.0878
H9	2.7732	2.1950	1.1020	3.3630	2.2536	3.4288	1.7745	3.7506		4.2615	2.8149	4.2842	2.4664	3.9564
H10	2.7732	2.1950	3.3630	1.1020	3.4288	2.2536	3.7506	1.7745	4.2615		4.2842	2.8149	3.9564	2.4664
H11	4.5785	3.4076	2.2301	3.4349	1.1016	2.2332	2.4652	4.0051	2.8149	4.2842		2.7301	1.7786	2.4678
H12	4.5785	3.4076	3.4349	2.2301	2.2332	1.1016	4.0051	2.4652	4.2842	2.8149	2.7301		2.4678	1.7786
H13	4.0649	2.9491	2.1938	2.8860	1.1055	2.2024	3.0878	2.9663	2.4664	3.9564	1.7786	2.4678		3.0920
H14	4.0649	2.9491	2.8860	2.1938	2.2024	1.1055	2.9663	3.0878	3.9564	2.4664	2.4678	1.7786	3.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.568	O1	C2	C4	125.568
C2	C3	C5	105.031	C2	C3	H7	107.847
C2	C3	H9	110.800	C2	C4	C6	105.031
C2	C4	H8	107.847	C2	C4	H10	110.800
C3	C2	C4	108.865	C3	C5	C6	104.371
C3	C5	H11	113.046	C3	C5	H13	109.925
C4	C6	C5	104.371	C4	C6	H12	113.046
C4	C6	H14	109.925	C5	C3	H7	111.268
C5	C3	H9	114.944	C5	C6	H12	112.376
C5	C6	H14	109.727	C6	C4	H8	111.268
C6	C4	H10	114.944	C6	C5	H11	112.376
C6	C5	H13	109.727	H7	C3	H9	106.798
H8	C4	H10	106.798	H11	C5	H13	107.383
H12	C6	H14	107.383

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: BLYP/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	-0.381
2	C	0.314
3	C	-0.275
4	C	-0.275
5	C	-0.231
6	C	-0.231
7	H	0.152
8	H	0.152
9	H	0.147
10	H	0.147
11	H	0.118
12	H	0.118
13	H	0.122
14	H	0.122

	x	y	z
x	6.420	0.027	0.000
y	0.027	7.932	0.000
z	0.000	0.000	8.787

<r²>	157.603
(<r²>)^1/2	12.554

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)