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	hartrees
Energy at 0K	-193.110344
Energy at 298.15K	-193.116643
HF Energy	-192.617035
Nuclear repulsion energy	157.620208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3107	4.72
2	A	3222	3092	38.54
3	A	3200	3070	10.20
4	A	3110	2984	21.74
5	A	1575	1511	3.25
6	A	1524	1462	1.37
7	A	1310	1257	0.42
8	A	1198	1149	2.33
9	A	1123	1078	2.24
10	A	1044	1002	0.81
11	A	965	926	2.73
12	A	927	889	3.72
13	A	802	769	1.29
14	A	749	719	67.23
15	A	439	421	5.65
16	A	3221	3090	11.61
17	A	3190	3061	10.51
18	A	1330	1276	18.52
19	A	1267	1216	0.12
20	A	1159	1112	2.68
21	A	1114	1069	9.59
22	A	1073	1029	0.73
23	A	926	888	6.69
24	A	877	842	3.48
25	A	839	805	0.01
26	A	780	748	22.11
27	A	462	444	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.272	1.075	0.684
C2	-0.272	1.075	-0.684
C3	-0.272	-0.472	0.779
C4	-0.272	-0.472	-0.779
C5	0.938	-1.029	0.000
H6	-0.133	1.848	1.439
H7	-0.133	1.848	-1.439
H8	-0.883	-1.084	1.437
H9	-0.883	-1.084	-1.437
H10	1.880	-0.475	0.000
H11	1.053	-2.118	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3672	1.5495	2.1285	2.5217	1.0898	2.2630	2.3670	3.0874	2.7387	3.5241
C2	1.3672		2.1285	1.5495	2.5217	2.2630	1.0898	3.0874	2.3670	2.7387	3.5241
C3	1.5495	2.1285		1.5576	1.5431	2.4161	3.2123	1.0872	2.3788	2.2883	2.2525
C4	2.1285	1.5495	1.5576		1.5431	3.2123	2.4161	2.3788	1.0872	2.2883	2.2525
C5	2.5217	2.5217	1.5431	1.5431		3.3907	3.3907	2.3204	2.3204	1.0927	1.0949
H6	1.0898	2.2630	2.4161	3.2123	3.3907		2.8773	3.0270	4.1751	3.3941	4.3829
H7	2.2630	1.0898	3.2123	2.4161	3.3907	2.8773		4.1751	3.0270	3.3941	4.3829
H8	2.3670	3.0874	1.0872	2.3788	2.3204	3.0270	4.1751		2.8739	3.1732	2.6237
H9	3.0874	2.3670	2.3788	1.0872	2.3204	4.1751	3.0270	2.8739		3.1732	2.6237
H10	2.7387	2.7387	2.2883	2.2883	1.0927	3.3941	3.3941	3.1732	3.1732		1.8390
H11	3.5241	3.5241	2.2525	2.2525	1.0949	4.3829	4.3829	2.6237	2.6237	1.8390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.524	C1	C2	H7	133.855
C1	C3	C4	86.476	C1	C3	C5	109.249
C1	C3	H8	126.835	C2	C1	C3	93.524
C2	C1	H6	133.855	C2	C4	C3	86.476
C2	C4	C5	109.249	C2	C4	H9	126.835
C3	C1	H6	131.742	C3	C4	C5	59.688
C3	C4	H9	127.255	C3	C5	C4	60.624
C3	C5	H10	119.512	C3	C5	H11	116.229
C4	C2	H7	131.742	C4	C3	C5	59.688
C4	C3	H8	127.255	C4	C5	H10	119.512
C4	C5	H11	116.229	C5	C3	H8	122.872
C5	C4	H9	122.872	H10	C5	H11	114.413

All results from a given calculation for C₅H₆ (Bicyclo[2.1.0]pent-2-ene)

using model chemistry: CCD/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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All results from a given calculation for C5H6 (Bicyclo[2.1.0]pent-2-ene)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₅H₆ (Bicyclo[2.1.0]pent-2-ene)