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	hartrees
Energy at 0K	-193.401510
Energy at 298.15K	-193.407835
HF Energy	-192.720265
Nuclear repulsion energy	160.555150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	3097	6.53
2	A	3298	3088	34.82
3	A	3293	3084	3.73
4	A	3193	2990	22.53
5	A	1597	1495	3.97
6	A	1529	1432	0.70
7	A	1343	1258	0.74
8	A	1238	1159	1.43
9	A	1147	1074	1.33
10	A	1072	1004	2.21
11	A	994	930	2.89
12	A	896	839	3.26
13	A	841	788	0.05
14	A	752	704	57.89
15	A	429	402	5.65
16	A	3293	3084	11.54
17	A	3267	3059	7.19
18	A	1360	1274	18.59
19	A	1262	1182	0.09
20	A	1124	1053	4.60
21	A	1088	1019	4.87
22	A	1071	1003	0.98
23	A	983	921	1.63
24	A	883	827	11.10
25	A	832	779	13.20
26	A	807	755	13.94
27	A	457	428	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.269	1.050	0.677
C2	-0.269	1.050	-0.677
C3	-0.269	-0.460	0.760
C4	-0.269	-0.460	-0.760
C5	0.923	-1.002	0.000
H6	-0.105	1.815	1.423
H7	-0.105	1.815	-1.423
H8	-0.879	-1.087	1.393
H9	-0.879	-1.087	-1.393
H10	1.849	-0.440	0.000
H11	1.037	-2.081	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3536	1.5118	2.0841	2.4672	1.0818	2.2411	2.3341	3.0363	2.6760	3.4591
C2	1.3536		2.0841	1.5118	2.4672	2.2411	1.0818	3.0363	2.3341	2.6760	3.4591
C3	1.5118	2.0841		1.5203	1.5139	2.3756	3.1576	1.0795	2.3240	2.2501	2.2162
C4	2.0841	1.5118	1.5203		1.5139	3.1576	2.3756	2.3240	1.0795	2.2501	2.2162
C5	2.4672	2.4672	1.5139	1.5139		3.3195	3.3195	2.2791	2.2791	1.0832	1.0854
H6	1.0818	2.2411	2.3756	3.1576	3.3195		2.8459	3.0036	4.1171	3.3057	4.3027
H7	2.2411	1.0818	3.1576	2.3756	3.3195	2.8459		4.1171	3.0036	3.3057	4.3027
H8	2.3341	3.0363	1.0795	2.3240	2.2791	3.0036	4.1171		2.7859	3.1305	2.5692
H9	3.0363	2.3341	2.3240	1.0795	2.2791	4.1171	3.0036	2.7859		3.1305	2.5692
H10	2.6760	2.6760	2.2501	2.2501	1.0832	3.3057	3.3057	3.1305	3.1305		1.8314
H11	3.4591	3.4591	2.2162	2.2162	1.0854	4.3027	4.3027	2.5692	2.5692	1.8314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.160	C1	C2	H7	133.609
C1	C3	C4	86.840	C1	C3	C5	109.258
C1	C3	H8	127.723	C2	C1	C3	93.160
C2	C1	H6	133.609	C2	C4	C3	86.840
C2	C4	C5	109.258	C2	C4	H9	127.723
C3	C1	H6	131.982	C3	C4	C5	59.860
C3	C4	H9	125.885	C3	C5	C4	60.281
C3	C5	H10	119.150	C3	C5	H11	116.022
C4	C2	H7	131.982	C4	C3	C5	59.860
C4	C3	H8	125.885	C4	C5	H10	119.150
C4	C5	H11	116.022	C5	C3	H8	122.105
C5	C4	H9	122.105	H10	C5	H11	115.235

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)