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	hartrees
Energy at 0K	-267.880943
Energy at 298.15K	-267.890711
HF Energy	-267.367157
Nuclear repulsion energy	233.843438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	2992	6.09
2	A	3208	2985	11.21
3	A	3152	2933	13.11
4	A	3144	2925	7.91
5	A	1853	1725	132.72
6	A	1618	1505	1.77
7	A	1572	1463	0.58
8	A	1432	1333	0.05
9	A	1397	1300	5.47
10	A	1309	1218	0.08
11	A	1242	1155	0.18
12	A	1067	993	0.90
13	A	1047	974	0.14
14	A	911	848	0.51
15	A	842	784	0.01
16	A	736	685	0.70
17	A	590	549	4.26
18	A	240	223	0.03
19	B	3221	2997	27.50
20	B	3209	2986	14.48
21	B	3154	2935	24.91
22	B	3142	2924	6.78
23	B	1608	1496	7.04
24	B	1572	1462	21.58
25	B	1432	1333	0.21
26	B	1396	1299	0.94
27	B	1336	1243	0.16
28	B	1260	1173	0.23
29	B	1171	1089	72.87
30	B	1005	935	12.38
31	B	980	912	8.15
32	B	885	824	12.47
33	B	609	567	2.83
34	B	493	458	0.75
35	B	464	432	8.24
36	B	91	85	4.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.151
C2	0.000	0.000	0.929
C3	0.000	1.251	0.029
C4	0.000	-1.251	0.029
C5	0.313	0.714	-1.387
C6	-0.313	-0.714	-1.387
H7	-1.001	1.691	0.058
H8	1.001	-1.691	0.058
H9	0.710	1.988	0.399
H10	-0.710	-1.988	0.399
H11	-0.091	1.346	-2.176
H12	0.091	-1.346	-2.176
H13	1.393	0.634	-1.523
H14	-1.393	-0.634	-1.523

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2218	2.4635	2.4635	3.6233	3.6233	2.8710	2.8710	2.7435	2.7435	4.5325	4.5325	3.9803	3.9803
C2	1.2218		1.5413	1.5413	2.4443	2.4443	2.1496	2.1496	2.1769	2.1769	3.3857	3.3857	2.8910	2.8910
C3	2.4635	1.5413		2.5017	1.5466	2.4419	1.0939	3.1076	1.0887	3.3368	2.2088	3.4076	2.1747	2.8112
C4	2.4635	1.5413	2.5017		2.4419	1.5466	3.1076	1.0939	3.3368	1.0887	3.4076	2.2088	2.8112	2.1747
C5	3.6233	2.4443	1.5466	2.4419		1.5584	2.1841	2.8889	2.2305	3.3970	1.0884	2.2163	1.0918	2.1785
C6	3.6233	2.4443	2.4419	1.5466	1.5584		2.8889	2.1841	3.3970	2.2305	2.2163	1.0884	2.1785	1.0918
H7	2.8710	2.1496	1.0939	3.1076	2.1841	2.8889		3.9301	1.7698	3.7067	2.4368	3.9250	3.0575	2.8392
H8	2.8710	2.1496	3.1076	1.0939	2.8889	2.1841	3.9301		3.7067	1.7698	3.9250	2.4368	2.8392	3.0575
H9	2.7435	2.1769	1.0887	3.3368	2.2305	3.3970	1.7698	3.7067		4.2228	2.7726	4.2581	2.4487	3.8727
H10	2.7435	2.1769	3.3368	1.0887	3.3970	2.2305	3.7067	1.7698	4.2228		4.2581	2.7726	3.8727	2.4487
H11	4.5325	3.3857	2.2088	3.4076	1.0884	2.2163	2.4368	3.9250	2.7726	4.2581		2.6976	1.7709	2.4580
H12	4.5325	3.3857	3.4076	2.2088	2.2163	1.0884	3.9250	2.4368	4.2581	2.7726	2.6976		2.4580	1.7709
H13	3.9803	2.8910	2.1747	2.8112	1.0918	2.1785	3.0575	2.8392	2.4487	3.8727	1.7709	2.4580		3.0616
H14	3.9803	2.8910	2.8112	2.1747	2.1785	1.0918	2.8392	3.0575	3.8727	2.4487	2.4580	1.7709	3.0616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.753	O1	C2	C4	125.753
C2	C3	C5	104.666	C2	C3	H7	108.118
C2	C3	H9	110.548	C2	C4	C6	104.666
C2	C4	H8	108.118	C2	C4	H10	110.548
C3	C2	C4	108.494	C3	C5	C6	103.705
C3	C5	H11	112.753	C3	C5	H13	109.823
C4	C6	C5	103.705	C4	C6	H12	112.753
C4	C6	H14	109.823	C5	C3	H7	110.442
C5	C3	H9	114.521	C5	C6	H12	112.511
C5	C6	H14	109.305	C6	C4	H8	110.442
C6	C4	H10	114.521	C6	C5	H11	112.511
C6	C5	H13	109.305	H7	C3	H9	108.359
H8	C4	H10	108.359	H11	C5	H13	108.636
H12	C6	H14	108.636

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CID/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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: CID/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)