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	hartrees
Energy at 0K	-270.354364
Energy at 298.15K	-270.347708
HF Energy	-270.572862
Nuclear repulsion energy	234.590765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2996	7.41
2	A	3109	2985	23.85
3	A	3051	2929	22.98
4	A	3041	2921	5.06
5	A	1846	1773	211.22
6	A	1539	1478	0.77
7	A	1481	1422	0.13
8	A	1361	1307	0.72
9	A	1324	1271	0.64
10	A	1235	1186	0.01
11	A	1186	1139	0.42
12	A	1042	1000	0.64
13	A	976	938	0.13
14	A	902	866	0.22
15	A	814	782	0.91
16	A	715	686	1.25
17	A	567	545	4.86
18	A	230	221	0.07
19	B	3121	2997	31.93
20	B	3113	2989	30.81
21	B	3057	2936	41.23
22	B	3041	2920	7.82
23	B	1525	1465	3.84
24	B	1481	1422	16.19
25	B	1360	1306	4.61
26	B	1313	1261	5.12
27	B	1267	1216	0.98
28	B	1179	1132	2.44
29	B	1159	1113	78.95
30	B	977	939	9.59
31	B	934	897	0.96
32	B	850	816	10.37
33	B	587	564	2.72
34	B	470	451	4.19
35	B	451	433	4.08
36	B	103	99	5.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.139
C2	0.000	0.000	0.928
C3	0.000	1.245	0.030
C4	0.000	-1.245	0.030
C5	0.298	0.714	-1.382
C6	-0.298	-0.714	-1.382
H7	-1.006	1.686	0.084
H8	1.006	-1.686	0.084
H9	0.699	1.998	0.406
H10	-0.699	-1.998	0.406
H11	-0.115	1.343	-2.176
H12	0.115	-1.343	-2.176
H13	1.383	0.662	-1.540
H14	-1.383	-0.662	-1.540

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2110	2.4489	2.4489	3.6049	3.6049	2.8425	2.8425	2.7356	2.7356	4.5208	4.5208	3.9852	3.9852
C2	1.2110		1.5348	1.5348	2.4360	2.4360	2.1373	2.1373	2.1800	2.1800	3.3842	3.3842	2.9050	2.9050
C3	2.4489	1.5348		2.4893	1.5375	2.4328	1.0998	3.0993	1.0942	3.3383	2.2112	3.4026	2.1718	2.8302
C4	2.4489	1.5348	2.4893		2.4328	1.5375	3.0993	1.0998	3.3383	1.0942	3.4026	2.2112	2.8302	2.1718
C5	3.6049	2.4360	1.5375	2.4328		1.5475	2.1895	2.9000	2.2372	3.3977	1.0943	2.2129	1.0977	2.1781
C6	3.6049	2.4360	2.4328	1.5375	1.5475		2.9000	2.1895	3.3977	2.2372	2.2129	1.0943	2.1781	1.0977
H7	2.8425	2.1373	1.0998	3.0993	2.1895	2.9000		3.9270	1.7627	3.7110	2.4531	3.9422	3.0647	2.8791
H8	2.8425	2.1373	3.0993	1.0998	2.9000	2.1895	3.9270		3.7110	1.7627	3.9422	2.4531	2.8791	3.0647
H9	2.7356	2.1800	1.0942	3.3383	2.2372	3.3977	1.7627	3.7110		4.2332	2.7851	4.2628	2.4573	3.8978
H10	2.7356	2.1800	3.3383	1.0942	3.3977	2.2372	3.7110	1.7627	4.2332		4.2628	2.7851	3.8978	2.4573
H11	4.5208	3.3842	2.2112	3.4026	1.0943	2.2129	2.4531	3.9422	2.7851	4.2628		2.6965	1.7648	2.4564
H12	4.5208	3.3842	3.4026	2.2112	2.2129	1.0943	3.9422	2.4531	4.2628	2.7851	2.6965		2.4564	1.7648
H13	3.9852	2.9050	2.1718	2.8302	1.0977	2.1781	3.0647	2.8791	2.4573	3.8978	1.7648	2.4564		3.0667
H14	3.9852	2.9050	2.8302	2.1718	2.1781	1.0977	2.8791	3.0647	3.8978	2.4573	2.4564	1.7648	3.0667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.893	O1	C2	C4	125.893
C2	C3	C5	105.022	C2	C3	H7	107.421
C2	C3	H9	110.853	C2	C4	C6	105.022
C2	C4	H8	107.421	C2	C4	H10	110.853
C3	C2	C4	108.214	C3	C5	C6	104.100
C3	C5	H11	113.292	C3	C5	H13	109.817
C4	C6	C5	104.100	C4	C6	H12	113.292
C4	C6	H14	109.817	C5	C3	H7	111.029
C5	C3	H9	115.282	C5	C6	H12	112.692
C5	C6	H14	109.674	C6	C4	H8	111.029
C6	C4	H10	115.282	C6	C5	H11	112.692
C6	C5	H13	109.674	H7	C3	H9	107.021
H8	C4	H10	107.021	H11	C5	H13	107.245
H12	C6	H14	107.245

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: G3B3

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	-0.446
2	C	0.442
3	C	-0.350
4	C	-0.350
5	C	-0.282
6	C	-0.282
7	H	0.172
8	H	0.172
9	H	0.171
10	H	0.171
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145

<r²>	153.663
(<r²>)^1/2	12.396

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)