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	hartrees
Energy at 0K	-233.242660
Energy at 298.15K	-233.251919
Nuclear repulsion energy	228.771517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3143	16.79
2	A₁	3044	3020	29.93
3	A₁	3043	3020	29.47
4	A₁	2977	2954	47.13
5	A₁	1574	1562	1.38
6	A₁	1488	1476	0.02
7	A₁	1236	1227	0.62
8	A₁	1112	1103	0.73
9	A₁	1041	1033	0.13
10	A₁	964	957	0.03
11	A₁	913	906	0.00
12	A₁	826	819	1.14
13	A₁	514	511	0.42
14	A₂	1193	1184	0.00
15	A₂	1075	1066	0.00
16	A₂	1037	1029	0.00
17	A₂	863	856	0.00
18	A₂	800	793	0.00
19	A₂	520	516	0.00
20	B₁	3038	3015	42.74
21	B₁	2966	2943	62.97
22	B₁	1456	1445	0.00
23	B₁	1197	1188	0.40
24	B₁	982	975	1.83
25	B₁	789	783	3.30
26	B₁	663	658	30.34
27	B₁	438	434	5.04
28	B₂	3142	3118	9.14
29	B₂	3042	3018	98.68
30	B₂	1299	1289	9.30
31	B₂	1225	1216	0.48
32	B₂	1188	1179	5.58
33	B₂	1079	1071	3.74
34	B₂	879	873	0.34
35	B₂	818	812	4.52
36	B₂	701	696	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.675	1.225
C2	0.000	-0.675	1.225
C3	0.000	-1.030	-0.281
C4	0.000	1.030	-0.281
C5	1.075	0.000	-0.817
C6	-1.075	0.000	-0.817
H7	0.000	1.378	2.057
H8	0.000	-1.378	2.057
H9	0.000	-2.089	-0.575
H10	0.000	2.089	-0.575
H11	2.063	0.000	-0.332
H12	-2.063	0.000	-0.332
H13	-1.176	0.000	-1.915
H14	1.176	0.000	-1.915

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3500	2.2754	1.5476	2.4043	2.4043	1.0897	2.2157	3.2983	2.2889	2.6718	2.6718	3.4204	3.4204
C2	1.3500		1.5476	2.2754	2.4043	2.4043	2.2157	1.0897	2.2889	3.2983	2.6718	2.6718	3.4204	3.4204
C3	2.2754	1.5476		2.0608	1.5826	1.5826	3.3572	2.3642	1.0985	3.1332	2.3070	2.3070	2.2614	2.2614
C4	1.5476	2.2754	2.0608		1.5826	1.5826	2.3642	3.3572	3.1332	1.0985	2.3070	2.3070	2.2614	2.2614
C5	2.4043	2.4043	1.5826	1.5826		2.1502	3.3639	3.3639	2.3618	2.3618	1.1008	3.1758	2.5044	1.1031
C6	2.4043	2.4043	1.5826	1.5826	2.1502		3.3639	3.3639	2.3618	2.3618	3.1758	1.1008	1.1031	2.5044
H7	1.0897	2.2157	3.3572	2.3642	3.3639	3.3639		2.7569	4.3532	2.7263	3.4449	3.4449	4.3661	4.3661
H8	2.2157	1.0897	2.3642	3.3572	3.3639	3.3639	2.7569		2.7263	4.3532	3.4449	3.4449	4.3661	4.3661
H9	3.2983	2.2889	1.0985	3.1332	2.3618	2.3618	4.3532	2.7263		4.1779	2.9463	2.9463	2.7463	2.7463
H10	2.2889	3.2983	3.1332	1.0985	2.3618	2.3618	2.7263	4.3532	4.1779		2.9463	2.9463	2.7463	2.7463
H11	2.6718	2.6718	2.3070	2.3070	1.1008	3.1758	3.4449	3.4449	2.9463	2.9463		4.1269	3.6052	1.8152
H12	2.6718	2.6718	2.3070	2.3070	3.1758	1.1008	3.4449	3.4449	2.9463	2.9463	4.1269		1.8152	3.6052
H13	3.4204	3.4204	2.2614	2.2614	2.5044	1.1031	4.3661	4.3661	2.7463	2.7463	3.6052	1.8152		2.3510
H14	3.4204	3.4204	2.2614	2.2614	1.1031	2.5044	4.3661	4.3661	2.7463	2.7463	1.8152	3.6052	2.3510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.277	C1	C2	H8	130.208
C1	C4	C5	100.362	C1	C4	C6	100.362
C1	C4	H10	118.782	C2	C1	C4	103.277
C2	C1	H7	130.208	C2	C3	C5	100.362
C2	C3	C6	100.362	C2	C3	H9	118.782
C3	C2	H8	126.515	C3	C5	C4	81.250
C3	C5	H11	117.449	C3	C5	H14	113.508
C3	C6	C4	81.250	C3	C6	H12	117.449
C3	C6	H13	113.508	C4	C1	H7	126.515
C4	C5	H11	117.449	C4	C5	H14	113.508
C4	C6	H12	117.449	C4	C6	H13	113.508
C5	C3	C6	85.586	C5	C3	H9	122.476
C5	C4	C6	85.586	C5	C4	H10	122.476
C6	C3	H9	122.476	C6	C4	H10	122.476
H11	C5	H14	110.899	H12	C6	H13	110.899

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	-0.031
2	C	-0.031
3	C	-0.086
4	C	-0.086
5	C	-0.125
6	C	-0.125
7	H	0.055
8	H	0.055
9	H	0.041
10	H	0.041
11	H	0.074
12	H	0.074
13	H	0.071
14	H	0.071

<r²>	122.280
(<r²>)^1/2	11.058

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)