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	hartrees
Energy at 0K	-193.993115
Energy at 298.15K	-193.999367
Nuclear repulsion energy	160.475255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3092	4.96
2	A	3203	3083	61.93
3	A	3190	3071	2.42
4	A	3100	2984	38.76
5	A	1614	1554	5.72
6	A	1481	1426	2.78
7	A	1308	1260	1.26
8	A	1212	1167	1.23
9	A	1114	1073	2.03
10	A	1039	1000	2.02
11	A	969	933	4.23
12	A	876	843	3.19
13	A	808	777	0.32
14	A	736	708	73.95
15	A	421	405	7.89
16	A	3195	3076	24.42
17	A	3173	3054	9.80
18	A	1319	1270	23.91
19	A	1222	1176	0.14
20	A	1082	1042	6.24
21	A	1048	1009	0.12
22	A	1040	1001	6.94
23	A	955	920	2.95
24	A	891	858	8.91
25	A	830	799	4.59
26	A	792	762	35.19
27	A	456	439	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	1.053	0.670
C2	-0.267	1.053	-0.670
C3	-0.267	-0.460	0.760
C4	-0.267	-0.460	-0.760
C5	0.923	-1.008	0.000
H6	-0.125	1.824	1.422
H7	-0.125	1.824	-1.422
H8	-0.886	-1.084	1.393
H9	-0.886	-1.084	-1.393
H10	1.858	-0.454	0.000
H11	1.031	-2.092	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3409	1.5161	2.0823	2.4728	1.0859	2.2343	2.3399	3.0349	2.6900	3.4684
C2	1.3409		2.0823	1.5161	2.4728	2.2343	1.0859	3.0349	2.3399	2.6900	3.4684
C3	1.5161	2.0823		1.5193	1.5140	2.3828	3.1620	1.0836	2.3253	2.2563	2.2195
C4	2.0823	1.5161	1.5193		1.5140	3.1620	2.3828	2.3253	1.0836	2.2563	2.2195
C5	2.4728	2.4728	1.5140	1.5140		3.3381	3.3381	2.2842	2.2842	1.0871	1.0893
H6	1.0859	2.2343	2.3828	3.1620	3.3381		2.8435	3.0069	4.1186	3.3383	4.3241
H7	2.2343	1.0859	3.1620	2.3828	3.3381	2.8435		4.1186	3.0069	3.3383	4.3241
H8	2.3399	3.0349	1.0836	2.3253	2.2842	3.0069	4.1186		2.7860	3.1411	2.5755
H9	3.0349	2.3399	2.3253	1.0836	2.2842	4.1186	3.0069	2.7860		3.1411	2.5755
H10	2.6900	2.6900	2.2563	2.2563	1.0871	3.3383	3.3383	3.1411	3.1411		1.8346
H11	3.4684	3.4684	2.2195	2.2195	1.0893	4.3241	4.3241	2.5755	2.5755	1.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.374	C1	C2	H7	133.779
C1	C3	C4	86.626	C1	C3	C5	109.388
C1	C3	H8	127.544	C2	C1	C3	93.374
C2	C1	H6	133.779	C2	C4	C3	86.626
C2	C4	C5	109.388	C2	C4	H9	127.544
C3	C1	H6	131.921	C3	C4	C5	59.884
C3	C4	H9	125.765	C3	C5	C4	60.232
C3	C5	H10	119.422	C3	C5	H11	116.028
C4	C2	H7	131.921	C4	C3	C5	59.884
C4	C3	H8	125.765	C4	C5	H10	119.422
C4	C5	H11	116.028	C5	C3	H8	122.254
C5	C4	H9	122.254	H10	C5	H11	114.912

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.176
2	C	-0.176
3	C	-0.246
4	C	-0.246
5	C	-0.417
6	H	0.190
7	H	0.190
8	H	0.214
9	H	0.214
10	H	0.227
11	H	0.226

	x	y	z	Total
	0.155	-0.394	0.000	0.423
CHELPG
AIM
ESP

<r²>	87.291
(<r²>)^1/2	9.343

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

using model chemistry: B3PW91/6-311G*

States and conformations

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