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	hartrees
Energy at 0K	-193.957461
Energy at 298.15K	-193.963721
Nuclear repulsion energy	160.372030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3096	7.80
2	A	3227	3088	49.73
3	A	3215	3075	2.07
4	A	3126	2990	33.04
5	A	1631	1560	5.32
6	A	1498	1433	1.10
7	A	1321	1264	1.00
8	A	1221	1168	1.51
9	A	1125	1076	1.50
10	A	1048	1003	2.02
11	A	978	935	3.28
12	A	893	855	3.78
13	A	818	783	0.21
14	A	744	712	62.39
15	A	423	405	5.70
16	A	3219	3079	23.06
17	A	3199	3060	7.14
18	A	1333	1275	21.37
19	A	1232	1178	0.06
20	A	1095	1047	5.51
21	A	1058	1012	2.87
22	A	1048	1003	2.67
23	A	965	923	2.82
24	A	896	857	9.60
25	A	830	794	5.50
26	A	796	762	27.63
27	A	459	439	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.268	1.054	0.672
C2	-0.268	1.054	-0.672
C3	-0.268	-0.460	0.758
C4	-0.268	-0.460	-0.758
C5	0.924	-1.009	0.000
H6	-0.121	1.824	1.425
H7	-0.121	1.824	-1.425
H8	-0.885	-1.084	1.396
H9	-0.885	-1.084	-1.396
H10	1.862	-0.457	0.000
H11	1.031	-2.095	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3436	1.5166	2.0826	2.4753	1.0871	2.2387	2.3404	3.0381	2.6960	3.4717
C2	1.3436		2.0826	1.5166	2.4753	2.2387	1.0871	3.0381	2.3404	2.6960	3.4717
C3	1.5166	2.0826		1.5162	1.5151	2.3840	3.1631	1.0854	2.3265	2.2605	2.2210
C4	2.0826	1.5166	1.5162		1.5151	3.1631	2.3840	2.3265	1.0854	2.2605	2.2210
C5	2.4753	2.4753	1.5151	1.5151		3.3391	3.3391	2.2864	2.2864	1.0887	1.0910
H6	1.0871	2.2387	2.3840	3.1631	3.3391		2.8503	3.0068	4.1233	3.3414	4.3261
H7	2.2387	1.0871	3.1631	2.3840	3.3391	2.8503		4.1233	3.0068	3.3414	4.3261
H8	2.3404	3.0381	1.0854	2.3265	2.2864	3.0068	4.1233		2.7929	3.1448	2.5773
H9	3.0381	2.3404	2.3265	1.0854	2.2864	4.1233	3.0068	2.7929		3.1448	2.5773
H10	2.6960	2.6960	2.2605	2.2605	1.0887	3.3414	3.3414	3.1448	3.1448		1.8369
H11	3.4717	3.4717	2.2210	2.2210	1.0910	4.3261	4.3261	2.5773	2.5773	1.8369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.262	C1	C2	H7	133.866
C1	C3	C4	86.738	C1	C3	C5	109.469
C1	C3	H8	127.398	C2	C1	C3	93.262
C2	C1	H6	133.866	C2	C4	C3	86.738
C2	C4	C5	109.469	C2	C4	H9	127.398
C3	C1	H6	131.889	C3	C4	C5	59.975
C3	C4	H9	126.027	C3	C5	C4	60.049
C3	C5	H10	119.586	C3	C5	H11	115.960
C4	C2	H7	131.889	C4	C3	C5	59.975
C4	C3	H8	126.027	C4	C5	H10	119.586
C4	C5	H11	115.960	C5	C3	H8	122.233
C5	C4	H9	122.233	H10	C5	H11	114.862

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	-0.138	-0.224
2	C	-0.138	-0.224
3	C	-0.189	0.001
4	C	-0.189	0.001
5	C	-0.351	-0.414
6	H	0.153	0.165
7	H	0.153	0.165
8	H	0.173	0.093
9	H	0.173	0.093
10	H	0.181	0.180
11	H	0.172	0.161

	x	y	z	Total
	0.152	-0.360	0.000	0.391
CHELPG
AIM
ESP	0.158	-0.356	0.000	0.389

<r²>	87.073
(<r²>)^1/2	9.331

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

using model chemistry: B3PW91/6-31G*

States and conformations

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