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	hartrees
Energy at 0K	-193.280356
Energy at 298.15K	-193.286826
HF Energy	-192.710618
Nuclear repulsion energy	161.060038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3092	12.68
2	A	3333	3079	32.71
3	A	3321	3068	2.47
4	A	3234	2987	25.67
5	A	1710	1580	4.67
6	A	1575	1455	0.95
7	A	1398	1291	0.45
8	A	1280	1183	1.32
9	A	1177	1087	1.45
10	A	1097	1013	2.11
11	A	1024	946	3.14
12	A	956	883	3.97
13	A	866	800	0.04
14	A	791	730	66.11
15	A	452	417	5.89
16	A	3324	3071	19.99
17	A	3311	3058	2.04
18	A	1404	1297	21.66
19	A	1301	1201	0.16
20	A	1169	1079	3.58
21	A	1133	1046	6.73
22	A	1109	1025	1.24
23	A	1011	934	4.21
24	A	953	880	9.38
25	A	873	806	3.26
26	A	836	772	29.02
27	A	483	446	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.266	1.052	0.667
C2	-0.266	1.052	-0.667
C3	-0.266	-0.461	0.754
C4	-0.266	-0.461	-0.754
C5	0.920	-1.006	0.000
H6	-0.130	1.818	1.416
H7	-0.130	1.818	-1.416
H8	-0.879	-1.076	1.395
H9	-0.879	-1.076	-1.395
H10	1.853	-0.458	0.000
H11	1.026	-2.085	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3347	1.5146	2.0756	2.4663	1.0801	2.2243	2.3306	3.0257	2.6861	3.4570
C2	1.3347		2.0756	1.5146	2.4663	2.2243	1.0801	3.0257	2.3306	2.6861	3.4570
C3	1.5146	2.0756		1.5089	1.5072	2.3765	3.1499	1.0790	2.3180	2.2491	2.2082
C4	2.0756	1.5146	1.5089		1.5072	3.1499	2.3765	2.3180	1.0790	2.2491	2.2082
C5	2.4663	2.4663	1.5072	1.5072		3.3284	3.3284	2.2767	2.2767	1.0819	1.0843
H6	1.0801	2.2243	2.3765	3.1499	3.3284		2.8328	2.9894	4.1034	3.3343	4.3094
H7	2.2243	1.0801	3.1499	2.3765	3.3284	2.8328		4.1034	2.9894	3.3343	4.3094
H8	2.3306	3.0257	1.0790	2.3180	2.2767	2.9894	4.1034		2.7894	3.1286	2.5672
H9	3.0257	2.3306	2.3180	1.0790	2.2767	4.1034	2.9894	2.7894		3.1286	2.5672
H10	2.6861	2.6861	2.2491	2.2491	1.0819	3.3343	3.3343	3.1286	3.1286		1.8243
H11	3.4570	3.4570	2.2082	2.2082	1.0843	4.3094	4.3094	2.5672	2.5672	1.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.295	C1	C2	H7	133.903
C1	C3	C4	86.705	C1	C3	C5	109.407
C1	C3	H8	127.134	C2	C1	C3	93.295
C2	C1	H6	133.903	C2	C4	C3	86.705
C2	C4	C5	109.407	C2	C4	H9	127.134
C3	C1	H6	131.938	C3	C4	C5	59.963
C3	C4	H9	126.395	C3	C5	C4	60.075
C3	C5	H10	119.712	C3	C5	H11	115.928
C4	C2	H7	131.938	C4	C3	C5	59.963
C4	C3	H8	126.395	C4	C5	H10	119.712
C4	C5	H11	115.928	C5	C3	H8	122.502
C5	C4	H9	122.502	H10	C5	H11	114.737

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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