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	hartrees
Energy at 0K	-193.457846
Energy at 298.15K	-193.464128
HF Energy	-192.742076
Nuclear repulsion energy	159.645088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3084	4.22
2	A	3213	3076	49.62
3	A	3202	3065	2.40
4	A	3111	2978	27.64
5	A	1596	1528	3.99
6	A	1506	1442	2.37
7	A	1325	1269	0.50
8	A	1220	1168	1.05
9	A	1120	1072	1.75
10	A	1045	1001	1.48
11	A	974	932	3.78
12	A	887	849	2.94
13	A	820	785	0.11
14	A	741	709	70.88
15	A	429	411	7.45
16	A	3205	3068	18.71
17	A	3184	3049	6.86
18	A	1332	1275	21.98
19	A	1234	1182	0.40
20	A	1105	1058	6.47
21	A	1065	1019	5.90
22	A	1059	1013	2.03
23	A	955	915	1.37
24	A	878	841	9.19
25	A	828	793	6.07
26	A	798	764	28.48
27	A	457	438	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.268	1.059	0.676
C2	-0.268	1.059	-0.676
C3	-0.268	-0.465	0.764
C4	-0.268	-0.465	-0.764
C5	0.927	-1.011	0.000
H6	-0.125	1.831	1.429
H7	-0.125	1.831	-1.429
H8	-0.885	-1.089	1.404
H9	-0.885	-1.089	-1.404
H10	1.863	-0.453	0.000
H11	1.035	-2.097	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3516	1.5261	2.0965	2.4842	1.0878	2.2462	2.3501	3.0526	2.6990	3.4808
C2	1.3516		2.0965	1.5261	2.4842	2.2462	1.0878	3.0526	2.3501	2.6990	3.4808
C3	1.5261	2.0965		1.5288	1.5208	2.3939	3.1779	1.0858	2.3391	2.2641	2.2246
C4	2.0965	1.5261	1.5288		1.5208	3.1779	2.3939	2.3391	1.0858	2.2641	2.2246
C5	2.4842	2.4842	1.5208	1.5208		3.3502	3.3502	2.2939	2.2939	1.0890	1.0914
H6	1.0878	2.2462	2.3939	3.1779	3.3502		2.8574	3.0171	4.1384	3.3478	4.3376
H7	2.2462	1.0878	3.1779	2.3939	3.3502	2.8574		4.1384	3.0171	3.3478	4.3376
H8	2.3501	3.0526	1.0858	2.3391	2.2939	3.0171	4.1384		2.8078	3.1504	2.5837
H9	3.0526	2.3501	2.3391	1.0858	2.2939	4.1384	3.0171	2.8078		3.1504	2.5837
H10	2.6990	2.6990	2.2641	2.2641	1.0890	3.3478	3.3478	3.1504	3.1504		1.8403
H11	3.4808	3.4808	2.2246	2.2246	1.0914	4.3376	4.3376	2.5837	2.5837	1.8403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.327	C1	C2	H7	133.799
C1	C3	C4	86.673	C1	C3	C5	109.236
C1	C3	H8	127.455	C2	C1	C3	93.327
C2	C1	H6	133.799	C2	C4	C3	86.673
C2	C4	C5	109.236	C2	C4	H9	127.455
C3	C1	H6	131.931	C3	C4	C5	59.826
C3	C4	H9	126.087	C3	C5	C4	60.347
C3	C5	H10	119.427	C3	C5	H11	115.802
C4	C2	H7	131.931	C4	C3	C5	59.826
C4	C3	H8	126.087	C4	C5	H10	119.427
C4	C5	H11	115.802	C5	C3	H8	122.418
C5	C4	H9	122.418	H10	C5	H11	115.136

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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