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	hartrees
Energy at 0K	-194.064386
Energy at 298.15K	-194.070621
Nuclear repulsion energy	160.095449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3091	6.14
2	A	3191	3083	68.26
3	A	3178	3071	2.56
4	A	3091	2987	41.76
5	A	1605	1550	5.54
6	A	1486	1436	2.24
7	A	1296	1253	0.85
8	A	1205	1165	1.22
9	A	1111	1074	1.89
10	A	1035	1000	1.80
11	A	964	932	3.52
12	A	859	830	3.48
13	A	804	777	0.10
14	A	734	709	70.48
15	A	422	408	7.52
16	A	3182	3075	27.52
17	A	3162	3056	10.36
18	A	1315	1271	23.26
19	A	1225	1184	0.12
20	A	1085	1049	5.24
21	A	1045	1010	0.01
22	A	1042	1007	7.42
23	A	944	912	4.78
24	A	884	854	8.12
25	A	832	804	1.43
26	A	783	757	34.17
27	A	455	440	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	1.058	0.671
C2	-0.267	1.058	-0.671
C3	-0.267	-0.461	0.762
C4	-0.267	-0.461	-0.762
C5	0.924	-1.016	0.000
H6	-0.125	1.830	1.420
H7	-0.125	1.830	-1.420
H8	-0.887	-1.081	1.397
H9	-0.887	-1.081	-1.397
H10	1.863	-0.470	0.000
H11	1.025	-2.100	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3410	1.5216	2.0878	2.4840	1.0852	2.2332	2.3431	3.0393	2.7060	3.4774
C2	1.3410		2.0878	1.5216	2.4840	2.2332	1.0852	3.0393	2.3431	2.7060	3.4774
C3	1.5216	2.0878		1.5239	1.5189	2.3873	3.1668	1.0830	2.3305	2.2622	2.2218
C4	2.0878	1.5216	1.5239		1.5189	3.1668	2.3873	2.3305	1.0830	2.2622	2.2218
C5	2.4840	2.4840	1.5189	1.5189		3.3489	3.3489	2.2880	2.2880	1.0862	1.0885
H6	1.0852	2.2332	2.3873	3.1668	3.3489		2.8408	3.0092	4.1223	3.3553	4.3336
H7	2.2332	1.0852	3.1668	2.3873	3.3489	2.8408		4.1223	3.0092	3.3553	4.3336
H8	2.3431	3.0393	1.0830	2.3305	2.2880	3.0092	4.1223		2.7944	3.1443	2.5776
H9	3.0393	2.3431	2.3305	1.0830	2.2880	4.1223	3.0092	2.7944		3.1443	2.5776
H10	2.7060	2.7060	2.2622	2.2622	1.0862	3.3553	3.3553	3.1443	3.1443		1.8325
H11	3.4774	3.4774	2.2218	2.2218	1.0885	4.3336	4.3336	2.5776	2.5776	1.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.446	C1	C2	H7	133.709
C1	C3	C4	86.554	C1	C3	C5	109.563
C1	C3	H8	127.395	C2	C1	C3	93.446
C2	C1	H6	133.709	C2	C4	C3	86.554
C2	C4	C5	109.563	C2	C4	H9	127.395
C3	C1	H6	131.917	C3	C4	C5	59.890
C3	C4	H9	125.913	C3	C5	C4	60.219
C3	C5	H10	119.611	C3	C5	H11	115.901
C4	C2	H7	131.917	C4	C3	C5	59.890
C4	C3	H8	125.913	C4	C5	H10	119.611
C4	C5	H11	115.901	C5	C3	H8	122.233
C5	C4	H9	122.233	H10	C5	H11	114.839

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

using model chemistry: B3LYP/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	ESP
1	C	-0.175	-0.242
2	C	-0.175	-0.242
3	C	-0.218	0.023
4	C	-0.218	0.023
5	C	-0.403	-0.427
6	H	0.182	0.174
7	H	0.182	0.174
8	H	0.203	0.086
9	H	0.203	0.086
10	H	0.211	0.181
11	H	0.211	0.163

	x	y	z	Total
	0.138	-0.370	0.000	0.395
CHELPG
AIM
ESP	0.143	-0.366	0.000	0.393

	x	y	z
x	5.984	-0.473	0.000
y	-0.473	8.069	0.000
z	0.000	0.000	7.587

<r²>	87.868
(<r²>)^1/2	9.374

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

using model chemistry: B3LYP/6-311G*

States and conformations

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