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	hartrees
Energy at 0K	-194.042375
Energy at 298.15K	-194.048613
Nuclear repulsion energy	159.879474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3104	10.15
2	A	3209	3094	41.09
3	A	3193	3079	4.49
4	A	3103	2992	34.56
5	A	1603	1546	9.91
6	A	1482	1429	2.28
7	A	1296	1250	1.09
8	A	1204	1161	1.09
9	A	1113	1073	2.07
10	A	1037	1000	2.06
11	A	965	930	4.50
12	A	865	834	2.88
13	A	806	777	0.20
14	A	738	712	79.58
15	A	424	408	7.58
16	A	3201	3086	22.45
17	A	3185	3071	4.21
18	A	1318	1270	22.88
19	A	1227	1183	0.02
20	A	1087	1048	4.12
21	A	1041	1004	6.40
22	A	1041	1003	3.33
23	A	947	913	4.29
24	A	886	855	8.35
25	A	828	798	1.16
26	A	784	756	34.24
27	A	452	436	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.268	1.058	0.674
C2	-0.268	1.058	-0.674
C3	-0.268	-0.461	0.762
C4	-0.268	-0.461	-0.762
C5	0.927	-1.015	0.000
H6	-0.131	1.830	1.425
H7	-0.131	1.830	-1.425
H8	-0.882	-1.083	1.404
H9	-0.882	-1.083	-1.404
H10	1.866	-0.464	0.000
H11	1.030	-2.100	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3472	1.5219	2.0902	2.4859	1.0859	2.2405	2.3442	3.0461	2.7059	3.4805
C2	1.3472		2.0902	1.5219	2.4859	2.2405	1.0859	3.0461	2.3442	2.7059	3.4805
C3	1.5219	2.0902		1.5238	1.5217	2.3889	3.1703	1.0845	2.3356	2.2656	2.2253
C4	2.0902	1.5219	1.5238		1.5217	3.1703	2.3889	2.3356	1.0845	2.2656	2.2253
C5	2.4859	2.4859	1.5217	1.5217		3.3528	3.3528	2.2912	2.2912	1.0882	1.0902
H6	1.0859	2.2405	2.3889	3.1703	3.3528		2.8507	3.0082	4.1297	3.3578	4.3384
H7	2.2405	1.0859	3.1703	2.3889	3.3528	2.8507		4.1297	3.0082	3.3578	4.3384
H8	2.3442	3.0461	1.0845	2.3356	2.2912	3.0082	4.1297		2.8080	3.1472	2.5812
H9	3.0461	2.3442	2.3356	1.0845	2.2912	4.1297	3.0082	2.8080		3.1472	2.5812
H10	2.7059	2.7059	2.2656	2.2656	1.0882	3.3578	3.3578	3.1472	3.1472		1.8373
H11	3.4805	3.4805	2.2253	2.2253	1.0902	4.3384	4.3384	2.5812	2.5812	1.8373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.326	C1	C2	H7	133.810
C1	C3	C4	86.674	C1	C3	C5	109.520
C1	C3	H8	127.361	C2	C1	C3	93.326
C2	C1	H6	133.810	C2	C4	C3	86.674
C2	C4	C5	109.520	C2	C4	H9	127.361
C3	C1	H6	131.996	C3	C4	C5	59.955
C3	C4	H9	126.302	C3	C5	C4	60.091
C3	C5	H10	119.541	C3	C5	H11	115.873
C4	C2	H7	131.996	C4	C3	C5	59.955
C4	C3	H8	126.302	C4	C5	H10	119.541
C4	C5	H11	115.873	C5	C3	H8	122.180
C5	C4	H9	122.180	H10	C5	H11	115.007

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

using model chemistry: B3LYP/6-31+G**

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	-0.134	-0.241
2	C	-0.134	-0.241
3	C	-0.095	0.039
4	C	-0.095	0.039
5	C	-0.348	-0.388
6	H	0.122	0.167
7	H	0.122	0.167
8	H	0.137	0.074
9	H	0.137	0.074
10	H	0.148	0.165
11	H	0.142	0.148

	x	y	z	Total
	0.180	-0.458	0.000	0.492
CHELPG
AIM
ESP	0.171	-0.428	0.000	0.461

	x	y	z
x	7.015	-0.554	0.000
y	-0.554	8.644	0.000
z	0.000	0.000	8.308

<r²>	88.265
(<r²>)^1/2	9.395

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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