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	hartrees
Energy at 0K	-193.949640
Energy at 298.15K	-193.955890
Nuclear repulsion energy	160.558734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3109	5.38
2	A	3225	3100	40.18
3	A	3215	3090	0.37
4	A	3115	2994	28.31
5	A	1633	1570	5.15
6	A	1447	1391	2.05
7	A	1312	1261	1.09
8	A	1210	1163	1.00
9	A	1103	1060	1.64
10	A	1025	985	2.03
11	A	962	925	3.99
12	A	899	864	2.84
13	A	798	767	0.18
14	A	736	707	58.94
15	A	415	399	5.15
16	A	3216	3091	15.84
17	A	3195	3071	5.06
18	A	1314	1263	20.68
19	A	1200	1153	0.11
20	A	1072	1030	3.91
21	A	1036	996	0.01
22	A	1026	987	4.75
23	A	959	922	1.70
24	A	897	862	8.49
25	A	825	793	8.35
26	A	792	762	26.47
27	A	454	436	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.268	1.049	0.672
C2	-0.268	1.049	-0.672
C3	-0.268	-0.462	0.758
C4	-0.268	-0.462	-0.758
C5	0.925	-0.998	0.000
H6	-0.129	1.824	1.427
H7	-0.129	1.824	-1.427
H8	-0.881	-1.093	1.399
H9	-0.881	-1.093	-1.399
H10	1.856	-0.426	0.000
H11	1.043	-2.086	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3437	1.5132	2.0798	2.4624	1.0912	2.2419	2.3436	3.0416	2.6717	3.4635
C2	1.3437		2.0798	1.5132	2.4624	2.2419	1.0912	3.0416	2.3436	2.6717	3.4635
C3	1.5132	2.0798		1.5152	1.5115	2.3861	3.1652	1.0888	2.3290	2.2553	2.2202
C4	2.0798	1.5132	1.5152		1.5115	3.1652	2.3861	2.3290	1.0888	2.2553	2.2202
C5	2.4624	2.4624	1.5115	1.5115		3.3335	3.3335	2.2865	2.2865	1.0925	1.0944
H6	1.0912	2.2419	2.3861	3.1652	3.3335		2.8543	3.0127	4.1305	3.3229	4.3242
H7	2.2419	1.0912	3.1652	2.3861	3.3335	2.8543		4.1305	3.0127	3.3229	4.3242
H8	2.3436	3.0416	1.0888	2.3290	2.2865	3.0127	4.1305		2.7975	3.1454	2.5774
H9	3.0416	2.3436	2.3290	1.0888	2.2865	4.1305	3.0127	2.7975		3.1454	2.5774
H10	2.6717	2.6717	2.2553	2.2553	1.0925	3.3229	3.3229	3.1454	3.1454		1.8484
H11	3.4635	3.4635	2.2202	2.2202	1.0944	4.3242	4.3242	2.5774	2.5774	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.249	C1	C2	H7	133.801
C1	C3	C4	86.751	C1	C3	C5	109.002
C1	C3	H8	127.750	C2	C1	C3	93.249
C2	C1	H6	133.801	C2	C4	C3	86.751
C2	C4	C5	109.002	C2	C4	H9	127.750
C3	C1	H6	132.076	C3	C4	C5	59.918
C3	C4	H9	126.073	C3	C5	C4	60.164
C3	C5	H10	119.143	C3	C5	H11	115.935
C4	C2	H7	132.076	C4	C3	C5	59.918
C4	C3	H8	126.073	C4	C5	H10	119.143
C4	C5	H11	115.935	C5	C3	H8	122.282
C5	C4	H9	122.282	H10	C5	H11	115.391

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

using model chemistry: B1B95/cc-pVDZ

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	0.016
2	C	0.016
3	C	-0.060
4	C	-0.060
5	C	0.050
6	H	-0.014
7	H	-0.014
8	H	0.002
9	H	0.002
10	H	0.030
11	H	0.032

	x	y	z	Total
	0.134	-0.387	0.000	0.410
CHELPG
AIM
ESP

<r²>	87.102
(<r²>)^1/2	9.333

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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