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	hartrees
Energy at 0K	-193.436141
Energy at 298.15K	-193.442514
HF Energy	-192.720815
Nuclear repulsion energy	160.372080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3099	7.41
2	A	3295	3089	41.77
3	A	3284	3079	2.03
4	A	3191	2992	25.15
5	A	1647	1544	4.15
6	A	1542	1446	0.48
7	A	1362	1277	0.20
8	A	1247	1169	1.20
9	A	1150	1078	1.18
10	A	1070	1004	1.75
11	A	997	935	2.57
12	A	925	867	3.38
13	A	843	790	0.08
14	A	758	710	55.39
15	A	437	409	4.89
16	A	3286	3081	18.11
17	A	3269	3065	5.41
18	A	1372	1286	17.41
19	A	1273	1193	0.19
20	A	1141	1070	3.33
21	A	1105	1036	4.65
22	A	1082	1014	1.00
23	A	982	921	2.49
24	A	906	850	8.68
25	A	845	792	3.79
26	A	815	764	21.56
27	A	467	438	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.268	1.055	0.673
C2	-0.268	1.055	-0.673
C3	-0.268	-0.463	0.759
C4	-0.268	-0.463	-0.759
C5	0.923	-1.007	0.000
H6	-0.120	1.821	1.422
H7	-0.120	1.821	-1.422
H8	-0.878	-1.082	1.399
H9	-0.878	-1.082	-1.399
H10	1.855	-0.456	0.000
H11	1.032	-2.087	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3469	1.5203	2.0873	2.4753	1.0809	2.2356	2.3380	3.0390	2.6915	3.4664
C2	1.3469		2.0873	1.5203	2.4753	2.2356	1.0809	3.0390	2.3380	2.6915	3.4664
C3	1.5203	2.0873		1.5188	1.5141	2.3826	3.1615	1.0794	2.3270	2.2549	2.2145
C4	2.0873	1.5203	1.5188		1.5141	3.1615	2.3826	2.3270	1.0794	2.2549	2.2145
C5	2.4753	2.4753	1.5141	1.5141		3.3333	3.3333	2.2821	2.2821	1.0829	1.0850
H6	1.0809	2.2356	2.3826	3.1615	3.3333		2.8432	3.0007	4.1183	3.3327	4.3153
H7	2.2356	1.0809	3.1615	2.3826	3.3333	2.8432		4.1183	3.0007	3.3327	4.3153
H8	2.3380	3.0390	1.0794	2.3270	2.2821	3.0007	4.1183		2.7984	3.1337	2.5718
H9	3.0390	2.3380	2.3270	1.0794	2.2821	4.1183	3.0007	2.7984		3.1337	2.5718
H10	2.6915	2.6915	2.2549	2.2549	1.0829	3.3327	3.3327	3.1337	3.1337		1.8274
H11	3.4664	3.4664	2.2145	2.2145	1.0850	4.3153	4.3153	2.5718	2.5718	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.239	C1	C2	H7	133.797
C1	C3	C4	86.761	C1	C3	C5	109.320
C1	C3	H8	127.329	C2	C1	C3	93.239
C2	C1	H6	133.797	C2	C4	C3	86.761
C2	C4	C5	109.320	C2	C4	H9	127.329
C3	C1	H6	131.949	C3	C4	C5	59.899
C3	C4	H9	126.355	C3	C5	C4	60.203
C3	C5	H10	119.588	C3	C5	H11	115.879
C4	C2	H7	131.949	C4	C3	C5	59.899
C4	C3	H8	126.355	C4	C5	H10	119.588
C4	C5	H11	115.879	C5	C3	H8	122.378
C5	C4	H9	122.378	H10	C5	H11	114.901

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

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

States and conformations

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