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	hartrees
Energy at 0K	-193.067985
Energy at 298.15K	-193.074274
HF Energy	-192.617028
Nuclear repulsion energy	157.801593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3133	6.10
2	A	3254	3113	39.40
3	A	3241	3101	7.31
4	A	3142	3006	22.15
5	A	1538	1471	3.96
6	A	1529	1463	0.84
7	A	1307	1250	0.82
8	A	1196	1144	2.23
9	A	1132	1083	2.83
10	A	1055	1010	1.03
11	A	971	929	3.63
12	A	918	879	3.07
13	A	799	765	5.13
14	A	754	721	68.50
15	A	436	417	5.99
16	A	3258	3118	9.61
17	A	3220	3081	11.18
18	A	1335	1278	19.60
19	A	1273	1218	0.02
20	A	1160	1110	3.62
21	A	1114	1066	11.01
22	A	1074	1028	0.19
23	A	930	890	6.81
24	A	867	830	6.99
25	A	823	787	0.54
26	A	781	748	22.66
27	A	457	437	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.272	1.071	0.687
C2	-0.272	1.071	-0.687
C3	-0.272	-0.468	0.780
C4	-0.272	-0.468	-0.780
C5	0.935	-1.028	0.000
H6	-0.115	1.843	1.436
H7	-0.115	1.843	-1.436
H8	-0.884	-1.083	1.431
H9	-0.884	-1.083	-1.431
H10	1.873	-0.473	0.000
H11	1.047	-2.115	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3732	1.5426	2.1266	2.5173	1.0875	2.2644	2.3604	3.0826	2.7315	3.5162
C2	1.3732		2.1266	1.5426	2.5173	2.2644	1.0875	3.0826	2.3604	2.7315	3.5162
C3	1.5426	2.1266		1.5605	1.5426	2.4081	3.2065	1.0845	2.3756	2.2831	2.2496
C4	2.1266	1.5426	1.5605		1.5426	3.2065	2.4081	2.3756	1.0845	2.2831	2.2496
C5	2.5173	2.5173	1.5426	1.5426		3.3780	3.3780	2.3152	2.3152	1.0900	1.0923
H6	1.0875	2.2644	2.4081	3.2065	3.3780		2.8727	3.0259	4.1689	3.3740	4.3680
H7	2.2644	1.0875	3.2065	2.4081	3.3780	2.8727		4.1689	3.0259	3.3740	4.3680
H8	2.3604	3.0826	1.0845	2.3756	2.3152	3.0259	4.1689		2.8626	3.1659	2.6158
H9	3.0826	2.3604	2.3756	1.0845	2.3152	4.1689	3.0259	2.8626		3.1659	2.6158
H10	2.7315	2.7315	2.2831	2.2831	1.0900	3.3740	3.3740	3.1659	3.1659		1.8374
H11	3.5162	3.5162	2.2496	2.2496	1.0923	4.3680	4.3680	2.6158	2.6158	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.481	C1	C2	H7	133.584
C1	C3	C4	86.519	C1	C3	C5	109.358
C1	C3	H8	127.045	C2	C1	C3	93.481
C2	C1	H6	133.584	C2	C4	C3	86.519
C2	C4	C5	109.358	C2	C4	H9	127.045
C3	C1	H6	131.808	C3	C4	C5	59.616
C3	C4	H9	126.895	C3	C5	C4	60.769
C3	C5	H10	119.277	C3	C5	H11	116.196
C4	C2	H7	131.808	C4	C3	C5	59.616
C4	C3	H8	126.895	C4	C5	H10	119.277
C4	C5	H11	116.196	C5	C3	H8	122.635
C5	C4	H9	122.635	H10	C5	H11	114.687

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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