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	hartrees
Energy at 0K	-233.382631
Energy at 298.15K	-233.392091
Nuclear repulsion energy	230.732554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3134	11.73
2	A₁	3120	3011	11.77
3	A₁	3118	3008	39.15
4	A₁	3050	2943	42.12
5	A₁	1627	1570	1.37
6	A₁	1513	1460	0.02
7	A₁	1274	1229	1.13
8	A₁	1145	1105	0.84
9	A₁	1066	1029	0.15
10	A₁	996	961	0.03
11	A₁	949	916	0.02
12	A₁	853	823	1.48
13	A₁	526	507	0.42
14	A₂	1226	1183	0.00
15	A₂	1108	1069	0.00
16	A₂	1066	1029	0.00
17	A₂	914	882	0.00
18	A₂	838	808	0.00
19	A₂	536	517	0.00
20	B₁	3112	3004	35.72
21	B₁	3039	2933	57.58
22	B₁	1479	1427	0.34
23	B₁	1235	1192	0.56
24	B₁	1004	969	1.98
25	B₁	825	796	3.77
26	B₁	700	675	32.34
27	B₁	452	436	5.03
28	B₂	3220	3107	5.82
29	B₂	3117	3008	88.66
30	B₂	1333	1287	12.06
31	B₂	1257	1213	0.92
32	B₂	1227	1184	5.78
33	B₂	1107	1068	3.81
34	B₂	911	879	0.41
35	B₂	848	818	5.87
36	B₂	730	704	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	1.215
C2	0.000	-0.668	1.215
C3	0.000	-1.022	-0.280
C4	0.000	1.022	-0.280
C5	1.066	0.000	-0.809
C6	-1.066	0.000	-0.809
H7	0.000	1.367	2.039
H8	0.000	-1.367	2.039
H9	0.000	-2.072	-0.570
H10	0.000	2.072	-0.570
H11	2.046	0.000	-0.327
H12	-2.046	0.000	-0.327
H13	-1.164	0.000	-1.900
H14	1.164	0.000	-1.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3355	2.2561	1.5365	2.3834	2.3834	1.0806	2.1953	3.2703	2.2717	2.6483	2.6483	3.3920	3.3920
C2	1.3355		1.5365	2.2561	2.3834	2.3834	2.1953	1.0806	2.2717	3.2703	2.6483	2.6483	3.3920	3.3920
C3	2.2561	1.5365		2.0436	1.5686	1.5686	3.3293	2.3445	1.0897	3.1074	2.2879	2.2879	2.2415	2.2415
C4	1.5365	2.2561	2.0436		1.5686	1.5686	2.3445	3.3293	3.1074	1.0897	2.2879	2.2879	2.2415	2.2415
C5	2.3834	2.3834	1.5686	1.5686		2.1319	3.3343	3.3343	2.3423	2.3423	1.0926	3.1495	2.4827	1.0951
C6	2.3834	2.3834	1.5686	1.5686	2.1319		3.3343	3.3343	2.3423	2.3423	3.1495	1.0926	1.0951	2.4827
H7	1.0806	2.1953	3.3293	2.3445	3.3343	3.3343		2.7343	4.3170	2.7029	3.4141	3.4141	4.3289	4.3289
H8	2.1953	1.0806	2.3445	3.3293	3.3343	3.3343	2.7343		2.7029	4.3170	3.4141	3.4141	4.3289	4.3289
H9	3.2703	2.2717	1.0897	3.1074	2.3423	2.3423	4.3170	2.7029		4.1440	2.9224	2.9224	2.7233	2.7233
H10	2.2717	3.2703	3.1074	1.0897	2.3423	2.3423	2.7029	4.3170	4.1440		2.9224	2.9224	2.7233	2.7233
H11	2.6483	2.6483	2.2879	2.2879	1.0926	3.1495	3.4141	3.4141	2.9224	2.9224		4.0930	3.5753	1.8032
H12	2.6483	2.6483	2.2879	2.2879	3.1495	1.0926	3.4141	3.4141	2.9224	2.9224	4.0930		1.8032	3.5753
H13	3.3920	3.3920	2.2415	2.2415	2.4827	1.0951	4.3289	4.3289	2.7233	2.7233	3.5753	1.8032		2.3287
H14	3.3920	3.3920	2.2415	2.2415	1.0951	2.4827	4.3289	4.3289	2.7233	2.7233	1.8032	3.5753	2.3287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.322	C1	C2	H8	130.333
C1	C4	C5	100.269	C1	C4	C6	100.269
C1	C4	H10	118.785	C2	C1	C4	103.322
C2	C1	H7	130.333	C2	C3	C5	100.269
C2	C3	C6	100.269	C2	C3	H9	118.785
C3	C2	H8	126.345	C3	C5	C4	81.295
C3	C5	H11	117.451	C3	C5	H14	113.401
C3	C6	C4	81.295	C3	C6	H12	117.451
C3	C6	H13	113.401	C4	C1	H7	126.345
C4	C5	H11	117.451	C4	C5	H14	113.401
C4	C6	H12	117.451	C4	C6	H13	113.401
C5	C3	C6	85.618	C5	C3	H9	122.538
C5	C4	C6	85.618	C5	C4	H10	122.538
C6	C3	H9	122.538	C6	C4	H10	122.538
H11	C5	H14	111.022	H12	C6	H13	111.022

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.077
2	C	-0.077
3	C	-0.059
4	C	-0.059
5	C	-0.200
6	C	-0.200
7	H	0.096
8	H	0.096
9	H	0.058
10	H	0.058
11	H	0.091
12	H	0.091
13	H	0.090
14	H	0.090

<r²>	120.471
(<r²>)^1/2	10.976

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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