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	hartrees
Energy at 0K	-193.438534
Energy at 298.15K	-193.444844
HF Energy	-192.725467
Nuclear repulsion energy	160.538176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3101	4.37
2	A	3292	3092	37.52
3	A	3287	3087	1.87
4	A	3186	2992	23.02
5	A	1581	1485	7.74
6	A	1520	1428	2.19
7	A	1331	1250	1.34
8	A	1231	1156	1.21
9	A	1140	1071	1.97
10	A	1066	1001	2.48
11	A	989	929	4.51
12	A	881	828	2.04
13	A	834	783	0.39
14	A	750	704	81.56
15	A	430	404	8.77
16	A	3287	3087	10.55
17	A	3262	3063	6.62
18	A	1352	1269	21.10
19	A	1256	1180	0.10
20	A	1116	1048	4.97
21	A	1071	1006	10.22
22	A	1068	1003	0.24
23	A	973	914	1.31
24	A	885	831	10.97
25	A	827	777	12.45
26	A	805	756	23.12
27	A	454	427	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.269	1.048	0.678
C2	-0.269	1.048	-0.678
C3	-0.269	-0.460	0.761
C4	-0.269	-0.460	-0.761
C5	0.925	-1.000	0.000
H6	-0.112	1.815	1.425
H7	-0.112	1.815	-1.425
H8	-0.877	-1.089	1.394
H9	-0.877	-1.089	-1.394
H10	1.846	-0.431	0.000
H11	1.042	-2.078	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3559	1.5106	2.0845	2.4654	1.0815	2.2433	2.3340	3.0375	2.6688	3.4571
C2	1.3559		2.0845	1.5106	2.4654	2.2433	1.0815	3.0375	2.3340	2.6688	3.4571
C3	1.5106	2.0845		1.5216	1.5150	2.3749	3.1584	1.0792	2.3251	2.2484	2.2170
C4	2.0845	1.5106	1.5216		1.5150	3.1584	2.3749	2.3251	1.0792	2.2484	2.2170
C5	2.4654	2.4654	1.5150	1.5150		3.3202	3.3202	2.2795	2.2795	1.0830	1.0849
H6	1.0815	2.2433	2.3749	3.1584	3.3202		2.8490	3.0025	4.1178	3.3025	4.3028
H7	2.2433	1.0815	3.1584	2.3749	3.3202	2.8490		4.1178	3.0025	3.3025	4.3028
H8	2.3340	3.0375	1.0792	2.3251	2.2795	3.0025	4.1178		2.7873	3.1291	2.5697
H9	3.0375	2.3340	2.3251	1.0792	2.2795	4.1178	3.0025	2.7873		3.1291	2.5697
H10	2.6688	2.6688	2.2484	2.2484	1.0830	3.3025	3.3025	3.1291	3.1291		1.8332
H11	3.4571	3.4571	2.2170	2.2170	1.0849	4.3028	4.3028	2.5697	2.5697	1.8332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.146	C1	C2	H7	133.656
C1	C3	C4	86.854	C1	C3	C5	109.140
C1	C3	H8	127.849	C2	C1	C3	93.146
C2	C1	H6	133.656	C2	C4	C3	86.854
C2	C4	C5	109.140	C2	C4	H9	127.849
C3	C1	H6	132.051	C3	C4	C5	59.855
C3	C4	H9	125.902	C3	C5	C4	60.290
C3	C5	H10	118.929	C3	C5	H11	116.039
C4	C2	H7	132.051	C4	C3	C5	59.855
C4	C3	H8	125.902	C4	C5	H10	118.929
C4	C5	H11	116.039	C5	C3	H8	122.072
C5	C4	H9	122.072	H10	C5	H11	115.480

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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