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	hartrees
Energy at 0K	-193.113850
Energy at 298.15K	-193.120121
HF Energy	-192.616559
Nuclear repulsion energy	157.457734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3112	5.05
2	A	3213	3096	38.80
3	A	3191	3075	10.29
4	A	3101	2988	22.78
5	A	1560	1503	3.28
6	A	1519	1464	1.06
7	A	1301	1254	0.32
8	A	1189	1146	2.24
9	A	1117	1076	2.21
10	A	1038	1001	0.78
11	A	958	923	2.89
12	A	918	884	3.50
13	A	791	762	2.18
14	A	745	718	65.36
15	A	437	421	5.46
16	A	3213	3096	12.31
17	A	3180	3065	9.16
18	A	1324	1276	19.22
19	A	1259	1213	0.01
20	A	1153	1111	3.28
21	A	1104	1064	10.25
22	A	1068	1030	0.32
23	A	917	884	6.51
24	A	867	835	4.86
25	A	833	803	0.26
26	A	773	745	22.39
27	A	459	443	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.272	1.076	0.685
C2	-0.272	1.076	-0.685
C3	-0.272	-0.472	0.780
C4	-0.272	-0.472	-0.780
C5	0.939	-1.030	0.000
H6	-0.134	1.850	1.440
H7	-0.134	1.850	-1.440
H8	-0.883	-1.085	1.439
H9	-0.883	-1.085	-1.439
H10	1.880	-0.475	0.000
H11	1.054	-2.119	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3696	1.5508	2.1314	2.5237	1.0902	2.2656	2.3684	3.0905	2.7399	3.5262
C2	1.3696		2.1314	1.5508	2.5237	2.2656	1.0902	3.0905	2.3684	2.7399	3.5262
C3	1.5508	2.1314		1.5609	1.5447	2.4177	3.2157	1.0874	2.3823	2.2895	2.2539
C4	2.1314	1.5508	1.5609		1.5447	3.2157	2.4177	2.3823	1.0874	2.2895	2.2539
C5	2.5237	2.5237	1.5447	1.5447		3.3937	3.3937	2.3224	2.3224	1.0928	1.0952
H6	1.0902	2.2656	2.4177	3.2157	3.3937		2.8800	3.0284	4.1786	3.3966	4.3860
H7	2.2656	1.0902	3.2157	2.4177	3.3937	2.8800		4.1786	3.0284	3.3966	4.3860
H8	2.3684	3.0905	1.0874	2.3823	2.3224	3.0284	4.1786		2.8783	3.1748	2.6257
H9	3.0905	2.3684	2.3823	1.0874	2.3224	4.1786	3.0284	2.8783		3.1748	2.6257
H10	2.7399	2.7399	2.2895	2.2895	1.0928	3.3966	3.3966	3.1748	3.1748		1.8399
H11	3.5262	3.5262	2.2539	2.2539	1.0952	4.3860	4.3860	2.6257	2.6257	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.536	C1	C2	H7	133.847
C1	C3	C4	86.464	C1	C3	C5	109.226
C1	C3	H8	126.831	C2	C1	C3	93.536
C2	C1	H6	133.847	C2	C4	C3	86.464
C2	C4	C5	109.226	C2	C4	H9	126.831
C3	C1	H6	131.753	C3	C4	C5	59.654
C3	C4	H9	127.282	C3	C5	C4	60.692
C3	C5	H10	119.471	C3	C5	H11	116.208
C4	C2	H7	131.753	C4	C3	C5	59.654
C4	C3	H8	127.282	C4	C5	H10	119.471
C4	C5	H11	116.208	C5	C3	H8	122.901
C5	C4	H9	122.901	H10	C5	H11	114.464

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

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

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