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	hartrees
Energy at 0K	-233.230604
Energy at 298.15K	-233.239847
HF Energy	-233.230604
Nuclear repulsion energy	228.715063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3140	18.68
2	A₁	3043	3018	12.25
3	A₁	3040	3015	47.88
4	A₁	2978	2954	50.96
5	A₁	1576	1563	1.27
6	A₁	1502	1489	0.02
7	A₁	1242	1232	0.65
8	A₁	1115	1106	0.79
9	A₁	1046	1037	0.15
10	A₁	966	958	0.02
11	A₁	915	908	0.00
12	A₁	827	820	1.12
13	A₁	517	512	0.41
14	A₂	1196	1187	0.00
15	A₂	1076	1067	0.00
16	A₂	1040	1032	0.00
17	A₂	856	849	0.00
18	A₂	801	795	0.00
19	A₂	520	516	0.00
20	B₁	3035	3010	47.50
21	B₁	2966	2942	61.35
22	B₁	1470	1458	0.00
23	B₁	1198	1188	0.50
24	B₁	989	981	1.78
25	B₁	790	784	3.42
26	B₁	661	655	31.18
27	B₁	438	434	5.64
28	B₂	3141	3115	11.05
29	B₂	3041	3016	103.03
30	B₂	1304	1294	9.55
31	B₂	1229	1219	0.52
32	B₂	1192	1183	5.95
33	B₂	1082	1074	3.73
34	B₂	881	874	0.30
35	B₂	820	813	4.63
36	B₂	703	697	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.675	1.227
C2	0.000	-0.675	1.227
C3	0.000	-1.030	-0.283
C4	0.000	1.030	-0.283
C5	1.074	0.000	-0.816
C6	-1.074	0.000	-0.816
H7	0.000	1.380	2.059
H8	0.000	-1.380	2.059
H9	0.000	-2.090	-0.576
H10	0.000	2.090	-0.576
H11	2.065	0.000	-0.336
H12	-2.065	0.000	-0.336
H13	-1.175	0.000	-1.916
H14	1.175	0.000	-1.916

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3500	2.2776	1.5511	2.4050	2.4050	1.0909	2.2174	3.3009	2.2921	2.6762	2.6762	3.4224	3.4224
C2	1.3500		1.5511	2.2776	2.4050	2.4050	2.2174	1.0909	2.2921	3.3009	2.6762	2.6762	3.4224	3.4224
C3	2.2776	1.5511		2.0604	1.5808	1.5808	3.3609	2.3681	1.0994	3.1336	2.3084	2.3084	2.2602	2.2602
C4	1.5511	2.2776	2.0604		1.5808	1.5808	2.3681	3.3609	3.1336	1.0994	2.3084	2.3084	2.2602	2.2602
C5	2.4050	2.4050	1.5808	1.5808		2.1476	3.3656	3.3656	2.3616	2.3616	1.1017	3.1755	2.5033	1.1039
C6	2.4050	2.4050	1.5808	1.5808	2.1476		3.3656	3.3656	2.3616	2.3616	3.1755	1.1017	1.1039	2.5033
H7	1.0909	2.2174	3.3609	2.3681	3.3656	3.3656		2.7606	4.3575	2.7295	3.4504	3.4504	4.3688	4.3688
H8	2.2174	1.0909	2.3681	3.3609	3.3656	3.3656	2.7606		2.7295	4.3575	3.4504	3.4504	4.3688	4.3688
H9	3.3009	2.2921	1.0994	3.1336	2.3616	2.3616	4.3575	2.7295		4.1792	2.9477	2.9477	2.7461	2.7461
H10	2.2921	3.3009	3.1336	1.0994	2.3616	2.3616	2.7295	4.3575	4.1792		2.9477	2.9477	2.7461	2.7461
H11	2.6762	2.6762	2.3084	2.3084	1.1017	3.1755	3.4504	3.4504	2.9477	2.9477		4.1302	3.6050	1.8133
H12	2.6762	2.6762	2.3084	2.3084	3.1755	1.1017	3.4504	3.4504	2.9477	2.9477	4.1302		1.8133	3.6050
H13	3.4224	3.4224	2.2602	2.2602	2.5033	1.1039	4.3688	4.3688	2.7461	2.7461	3.6050	1.8133		2.3506
H14	3.4224	3.4224	2.2602	2.2602	1.1039	2.5033	4.3688	4.3688	2.7461	2.7461	1.8133	3.6050	2.3506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.238	C1	C2	H8	130.282
C1	C4	C5	100.329	C1	C4	C6	100.329
C1	C4	H10	118.730	C2	C1	C4	103.238
C2	C1	H7	130.282	C2	C3	C5	100.329
C2	C3	C6	100.329	C2	C3	H9	118.730
C3	C2	H8	126.480	C3	C5	C4	81.337
C3	C5	H11	117.640	C3	C5	H14	113.485
C3	C6	C4	81.337	C3	C6	H12	117.640
C3	C6	H13	113.485	C4	C1	H7	126.480
C4	C5	H11	117.640	C4	C5	H14	113.485
C4	C6	H12	117.640	C4	C6	H13	113.485
C5	C3	C6	85.573	C5	C3	H9	122.538
C5	C4	C6	85.573	C5	C4	H10	122.538
C6	C3	H9	122.538	C6	C4	H10	122.538
H11	C5	H14	110.596	H12	C6	H13	110.596

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	-0.077
2	C	-0.077
3	C	-0.112
4	C	-0.112
5	C	-0.223
6	C	-0.223
7	H	0.099
8	H	0.099
9	H	0.087
10	H	0.087
11	H	0.116
12	H	0.116
13	H	0.111
14	H	0.111

<r²>	122.320
(<r²>)^1/2	11.060

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)