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	hartrees
Energy at 0K	-230.401918
Energy at 298.15K	-230.410956
Nuclear repulsion energy	226.040599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3403	3148	0.04
2	A₁	3365	3114	8.65
3	A₁	3316	3068	1.18
4	A₁	3230	2989	3.44
5	A₁	1680	1554	0.20
6	A₁	1616	1495	0.10
7	A₁	1317	1218	0.12
8	A₁	1172	1084	0.09
9	A₁	1093	1012	0.07
10	A₁	1032	955	0.46
11	A₁	977	904	0.03
12	A₁	881	815	1.51
13	A₁	513	474	0.84
14	A₂	1271	1176	0.00
15	A₂	1171	1084	0.00
16	A₂	1109	1026	0.00
17	A₂	918	850	0.00
18	A₂	897	830	0.00
19	A₂	538	497	0.00
20	B₁	3361	3110	4.67
21	B₁	3228	2986	6.28
22	B₁	1596	1477	0.88
23	B₁	1290	1194	0.07
24	B₁	1037	959	2.43
25	B₁	871	806	0.02
26	B₁	702	650	19.78
27	B₁	457	423	3.63
28	B₂	3364	3113	6.81
29	B₂	3311	3063	7.84
30	B₂	1394	1290	8.73
31	B₂	1305	1207	2.14
32	B₂	1289	1193	0.10
33	B₂	1138	1053	1.51
34	B₂	956	885	0.02
35	B₂	877	811	1.42
36	B₂	746	690	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.678	1.240
C2	0.000	-0.678	1.240
C3	0.000	-1.046	-0.291
C4	0.000	1.046	-0.291
C5	1.091	0.000	-0.822
C6	-1.091	0.000	-0.822
H7	0.000	1.395	2.079
H8	0.000	-1.395	2.079
H9	0.000	-2.116	-0.592
H10	0.000	2.116	-0.592
H11	2.083	0.000	-0.322
H12	-2.083	0.000	-0.322
H13	-1.203	0.000	-1.928
H14	1.203	0.000	-1.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3562	2.3056	1.5742	2.4296	2.4296	1.1032	2.2362	3.3409	2.3287	2.6902	2.6902	3.4564	3.4564
C2	1.3562		1.5742	2.3056	2.4296	2.4296	2.2362	1.1032	2.3287	3.3409	2.6902	2.6902	3.4564	3.4564
C3	2.3056	1.5742		2.0925	1.6024	1.6024	3.4017	2.3946	1.1112	3.1764	2.3310	2.3310	2.2858	2.2858
C4	1.5742	2.3056	2.0925		1.6024	1.6024	2.3946	3.4017	3.1764	1.1112	2.3310	2.3310	2.2858	2.2858
C5	2.4296	2.4296	1.6024	1.6024		2.1821	3.3986	3.3986	2.3917	2.3917	1.1108	3.2130	2.5470	1.1118
C6	2.4296	2.4296	1.6024	1.6024	2.1821		3.3986	3.3986	2.3917	2.3917	3.2130	1.1108	1.1118	2.5470
H7	1.1032	2.2362	3.4017	2.3946	3.3986	3.3986		2.7899	4.4110	2.7660	3.4707	3.4707	4.4101	4.4101
H8	2.2362	1.1032	2.3946	3.4017	3.3986	3.3986	2.7899		2.7660	4.4110	3.4707	3.4707	4.4101	4.4101
H9	3.3409	2.3287	1.1112	3.1764	2.3917	2.3917	4.4110	2.7660		4.2317	2.9812	2.9812	2.7768	2.7768
H10	2.3287	3.3409	3.1764	1.1112	2.3917	2.3917	2.7660	4.4110	4.2317		2.9812	2.9812	2.7768	2.7768
H11	2.6902	2.6902	2.3310	2.3310	1.1108	3.2130	3.4707	3.4707	2.9812	2.9812		4.1656	3.6577	1.8316
H12	2.6902	2.6902	2.3310	2.3310	3.2130	1.1108	3.4707	3.4707	2.9812	2.9812	4.1656		1.8316	3.6577
H13	3.4564	3.4564	2.2858	2.2858	2.5470	1.1118	4.4101	4.4101	2.7768	2.7768	3.6577	1.8316		2.4064
H14	3.4564	3.4564	2.2858	2.2858	1.1118	2.5470	4.4101	4.4101	2.7768	2.7768	1.8316	3.6577	2.4064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.525	C1	C2	H8	130.525
C1	C4	C5	99.784	C1	C4	C6	99.784
C1	C4	H10	119.260	C2	C1	C4	103.525
C2	C1	H7	130.525	C2	C3	C5	99.784
C2	C3	C6	99.784	C2	C3	H9	119.260
C3	C2	H8	125.950	C3	C5	C4	81.525
C3	C5	H11	117.285	C3	C5	H14	113.504
C3	C6	C4	81.525	C3	C6	H12	117.285
C3	C6	H13	113.504	C4	C1	H7	125.950
C4	C5	H11	117.285	C4	C5	H14	113.504
C4	C6	H12	117.285	C4	C6	H13	113.504
C5	C3	C6	85.823	C5	C3	H9	122.580
C5	C4	C6	85.823	C5	C4	H10	122.580
C6	C3	H9	122.580	C6	C4	H10	122.580
H11	C5	H14	110.983	H12	C6	H13	110.983

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

using model chemistry: BLYP/STO-3G

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	-0.090
2	C	-0.090
3	C	-0.060
4	C	-0.060
5	C	-0.123
6	C	-0.123
7	H	0.073
8	H	0.073
9	H	0.067
10	H	0.067
11	H	0.067
12	H	0.067
13	H	0.065
14	H	0.065

<r²>	123.179
(<r²>)^1/2	11.099

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

using model chemistry: BLYP/STO-3G

States and conformations

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