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	hartrees
Energy at 0K	-233.175523
Energy at 298.15K	-233.184820
Nuclear repulsion energy	227.375632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3163	19.76
2	A₁	3073	3050	11.64
3	A₁	3065	3042	49.37
4	A₁	2992	2969	47.12
5	A₁	1562	1551	1.08
6	A₁	1508	1496	0.06
7	A₁	1240	1230	1.77
8	A₁	1120	1111	1.13
9	A₁	1052	1044	0.02
10	A₁	970	962	0.00
11	A₁	906	900	0.01
12	A₁	834	828	1.10
13	A₁	517	513	0.46
14	A₂	1218	1208	0.00
15	A₂	1079	1070	0.00
16	A₂	1045	1037	0.00
17	A₂	881	875	0.00
18	A₂	788	782	0.00
19	A₂	527	523	0.00
20	B₁	3059	3036	43.40
21	B₁	2981	2958	58.88
22	B₁	1481	1469	0.35
23	B₁	1193	1184	0.70
24	B₁	993	985	2.71
25	B₁	782	776	8.10
26	B₁	678	673	37.77
27	B₁	447	443	6.62
28	B₂	3157	3133	10.66
29	B₂	3068	3045	95.01
30	B₂	1304	1294	11.78
31	B₂	1249	1239	0.00
32	B₂	1188	1179	6.67
33	B₂	1091	1082	3.40
34	B₂	883	877	0.25
35	B₂	812	806	5.02
36	B₂	702	697	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.679	1.232
C2	0.000	-0.679	1.232
C3	0.000	-1.040	-0.282
C4	0.000	1.040	-0.282
C5	1.085	0.000	-0.823
C6	-1.085	0.000	-0.823
H7	0.000	1.383	2.063
H8	0.000	-1.383	2.063
H9	0.000	-2.097	-0.574
H10	0.000	2.097	-0.574
H11	2.070	0.000	-0.332
H12	-2.070	0.000	-0.332
H13	-1.186	0.000	-1.922
H14	1.186	0.000	-1.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3574	2.2904	1.5564	2.4211	2.4211	1.0893	2.2230	3.3121	2.2970	2.6816	2.6816	3.4372	3.4372
C2	1.3574		1.5564	2.2904	2.4211	2.4211	2.2230	1.0893	2.2970	3.3121	2.6816	2.6816	3.4372	3.4372
C3	2.2904	1.5564		2.0800	1.5975	1.5975	3.3719	2.3696	1.0971	3.1510	2.3171	2.3171	2.2755	2.2755
C4	1.5564	2.2904	2.0800		1.5975	1.5975	2.3696	3.3719	3.1510	1.0971	2.3171	2.3171	2.2755	2.2755
C5	2.4211	2.4211	1.5975	1.5975		2.1702	3.3792	3.3792	2.3745	2.3745	1.1006	3.1931	2.5231	1.1033
C6	2.4211	2.4211	1.5975	1.5975	2.1702		3.3792	3.3792	2.3745	2.3745	3.1931	1.1006	1.1033	2.5231
H7	1.0893	2.2230	3.3719	2.3696	3.3792	3.3792		2.7665	4.3669	2.7322	3.4543	3.4543	4.3815	4.3815
H8	2.2230	1.0893	2.3696	3.3719	3.3792	3.3792	2.7665		2.7322	4.3669	3.4543	3.4543	4.3815	4.3815
H9	3.3121	2.2970	1.0971	3.1510	2.3745	2.3745	4.3669	2.7322		4.1948	2.9568	2.9568	2.7607	2.7607
H10	2.2970	3.3121	3.1510	1.0971	2.3745	2.3745	2.7322	4.3669	4.1948		2.9568	2.9568	2.7607	2.7607
H11	2.6816	2.6816	2.3171	2.3171	1.1006	3.1931	3.4543	3.4543	2.9568	2.9568		4.1400	3.6237	1.8191
H12	2.6816	2.6816	2.3171	2.3171	3.1931	1.1006	3.4543	3.4543	2.9568	2.9568	4.1400		1.8191	3.6237
H13	3.4372	3.4372	2.2755	2.2755	2.5231	1.1033	4.3815	4.3815	2.7607	2.7607	3.6237	1.8191		2.3724
H14	3.4372	3.4372	2.2755	2.2755	1.1033	2.5231	4.3815	4.3815	2.7607	2.7607	1.8191	3.6237	2.3724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.423	C1	C2	H8	130.303
C1	C4	C5	100.277	C1	C4	C6	100.277
C1	C4	H10	118.891	C2	C1	C4	103.423
C2	C1	H7	130.303	C2	C3	C5	100.277
C2	C3	C6	100.277	C2	C3	H9	118.891
C3	C2	H8	126.274	C3	C5	C4	81.237
C3	C5	H11	117.168	C3	C5	H14	113.553
C3	C6	C4	81.237	C3	C6	H12	117.168
C3	C6	H13	113.553	C4	C1	H7	126.274
C4	C5	H11	117.168	C4	C5	H14	113.553
C4	C6	H12	117.168	C4	C6	H13	113.553
C5	C3	C6	85.572	C5	C3	H9	122.486
C5	C4	C6	85.572	C5	C4	H10	122.486
C6	C3	H9	122.486	C6	C4	H10	122.486
H11	C5	H14	111.255	H12	C6	H13	111.255

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: BLYP/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
1	C	-0.043
2	C	-0.043
3	C	-0.191
4	C	-0.191
5	C	-0.160
6	C	-0.160
7	H	0.099
8	H	0.099
9	H	0.081
10	H	0.081
11	H	0.110
12	H	0.110
13	H	0.105
14	H	0.105

<r²>	123.549
(<r²>)^1/2	11.115

All results from a given calculation for C6H8 (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)