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	hartrees
Energy at 0K	-31.687929
Energy at 298.15K	-31.694175
Nuclear repulsion energy	81.783593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3118	7.18
2	A	3185	3104	76.37
3	A	3172	3091	2.47
4	A	3064	2986	45.13
5	A	1547	1508	8.92
6	A	1475	1437	2.65
7	A	1265	1232	1.02
8	A	1184	1154	2.45
9	A	1100	1072	3.29
10	A	1022	996	1.11
11	A	952	928	5.68
12	A	859	837	2.49
13	A	785	765	0.60
14	A	747	728	96.82
15	A	425	414	7.52
16	A	3174	3093	28.17
17	A	3153	3073	6.56
18	A	1298	1264	23.64
19	A	1215	1184	0.00
20	A	1103	1075	5.83
21	A	1042	1015	5.13
22	A	1027	1001	5.51
23	A	933	909	6.74
24	A	871	849	5.68
25	A	843	822	0.42
26	A	766	747	35.53
27	A	450	439	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.275	1.072	0.684
C2	-0.275	1.072	-0.684
C3	-0.275	-0.471	0.780
C4	-0.275	-0.471	-0.780
C5	0.951	-1.025	0.000
H6	-0.154	1.846	1.438
H7	-0.154	1.846	-1.438
H8	-0.878	-1.091	1.435
H9	-0.878	-1.091	-1.435
H10	1.881	-0.458	0.000
H11	1.071	-2.110	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3688	1.5464	2.1273	2.5238	1.0867	2.2622	2.3678	3.0879	2.7302	3.5225
C2	1.3688		2.1273	1.5464	2.5238	2.2622	1.0867	3.0879	2.3678	2.7302	3.5225
C3	1.5464	2.1273		1.5591	1.5545	2.4118	3.2095	1.0851	2.3775	2.2920	2.2596
C4	2.1273	1.5464	1.5591		1.5545	3.2095	2.4118	2.3775	1.0851	2.2920	2.2596
C5	2.5238	2.5238	1.5545	1.5545		3.3959	3.3959	2.3253	2.3253	1.0894	1.0917
H6	1.0867	2.2622	2.4118	3.2095	3.3959		2.8760	3.0247	4.1718	3.3932	4.3841
H7	2.2622	1.0867	3.2095	2.4118	3.3959	2.8760		4.1718	3.0247	3.3932	4.3841
H8	2.3678	3.0879	1.0851	2.3775	2.3253	3.0247	4.1718		2.8702	3.1731	2.6261
H9	3.0879	2.3678	2.3775	1.0851	2.3253	4.1718	3.0247	2.8702		3.1731	2.6261
H10	2.7302	2.7302	2.2920	2.2920	1.0894	3.3932	3.3932	3.1731	3.1731		1.8403
H11	3.5225	3.5225	2.2596	2.2596	1.0917	4.3841	4.3841	2.6261	2.6261	1.8403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.527	C1	C2	H7	133.905
C1	C3	C4	86.473	C1	C3	C5	108.959
C1	C3	H8	127.392	C2	C1	C3	93.527
C2	C1	H6	133.905	C2	C4	C3	86.473
C2	C4	C5	108.959	C2	C4	H9	127.392
C3	C1	H6	131.903	C3	C4	C5	59.903
C3	C4	H9	127.167	C3	C5	C4	60.193
C3	C5	H10	119.153	C3	C5	H11	116.176
C4	C2	H7	131.903	C4	C3	C5	59.903
C4	C3	H8	127.167	C4	C5	H10	119.153
C4	C5	H11	116.176	C5	C3	H8	122.509
C5	C4	H9	122.509	H10	C5	H11	115.077

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.178
2	C	-0.178
3	C	-0.105
4	C	-0.105
5	C	-0.395
6	H	0.166
7	H	0.166
8	H	0.169
9	H	0.169
10	H	0.151
11	H	0.139

	x	y	z	Total
	0.187	-0.436	0.000	0.475
CHELPG
AIM
ESP

<r²>	79.706
(<r²>)^1/2	8.928

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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