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	hartrees
Energy at 0K	-192.107450
Energy at 298.15K	-192.113713
HF Energy	-191.618147
Nuclear repulsion energy	157.562724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3123	3.91
2	A	3236	3095	23.14
3	A	3226	3086	5.40
4	A	3129	2992	16.40
5	A	1556	1489	3.10
6	A	1531	1464	1.31
7	A	1286	1230	0.68
8	A	1174	1123	2.88
9	A	1113	1064	3.02
10	A	1013	969	0.52
11	A	949	908	0.62
12	A	920	880	7.83
13	A	791	757	5.72
14	A	742	710	61.21
15	A	444	425	6.67
16	A	3249	3107	5.63
17	A	3202	3063	7.90
18	A	1319	1262	21.61
19	A	1261	1206	0.00
20	A	1156	1106	5.02
21	A	1102	1054	8.92
22	A	1077	1030	0.49
23	A	914	874	9.62
24	A	862	824	0.00
25	A	850	813	0.06
26	A	761	728	18.51
27	A	457	437	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.277	1.071	0.680
C2	-0.277	1.071	-0.680
C3	-0.277	-0.485	0.783
C4	-0.277	-0.485	-0.783
C5	0.955	-1.004	0.000
H6	-0.145	1.843	1.429
H7	-0.145	1.843	-1.429
H8	-0.872	-1.098	1.445
H9	-0.872	-1.098	-1.445
H10	1.865	-0.411	0.000
H11	1.094	-2.086	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3602	1.5587	2.1351	2.5070	1.0842	2.2501	2.3756	3.0942	2.6922	3.5086
C2	1.3602		2.1351	1.5587	2.5070	2.2501	1.0842	3.0942	2.3756	2.6922	3.5086
C3	1.5587	2.1351		1.5654	1.5492	2.4197	3.2139	1.0812	2.3858	2.2822	2.2493
C4	2.1351	1.5587	1.5654		1.5492	3.2139	2.4197	2.3858	1.0812	2.2822	2.2493
C5	2.5070	2.5070	1.5492	1.5492		3.3705	3.3705	2.3308	2.3308	1.0870	1.0910
H6	1.0842	2.2501	2.4197	3.2139	3.3705		2.8580	3.0304	4.1763	3.3414	4.3612
H7	2.2501	1.0842	3.2139	2.4197	3.3705	2.8580		4.1763	3.0304	3.3414	4.3612
H8	2.3756	3.0942	1.0812	2.3858	2.3308	3.0304	4.1763		2.8894	3.1707	2.6325
H9	3.0942	2.3756	2.3858	1.0812	2.3308	4.1763	3.0304	2.8894		3.1707	2.6325
H10	2.6922	2.6922	2.2822	2.2822	1.0870	3.3414	3.3414	3.1707	3.1707		1.8442
H11	3.5086	3.5086	2.2493	2.2493	1.0910	4.3612	4.3612	2.6325	2.6325	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.775	C1	C2	H7	133.691
C1	C3	C4	86.225	C1	C3	C5	107.542
C1	C3	H8	127.362	C2	C1	C3	93.775
C2	C1	H6	133.691	C2	C4	C3	86.225
C2	C4	C5	107.542	C2	C4	H9	127.362
C3	C1	H6	131.735	C3	C4	C5	59.652
C3	C4	H9	127.757	C3	C5	C4	60.695
C3	C5	H10	118.888	C3	C5	H11	115.759
C4	C2	H7	131.735	C4	C3	C5	59.652
C4	C3	H8	127.757	C4	C5	H10	118.888
C4	C5	H11	115.759	C5	C3	H8	123.809
C5	C4	H9	123.809	H10	C5	H11	115.720

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

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

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