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	hartrees
Energy at 0K	-233.311826
Energy at 298.15K	-233.321382
HF Energy	-233.311826
Nuclear repulsion energy	231.237891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3133	10.49
2	A₁	3158	3008	47.87
3	A₁	3151	3002	8.73
4	A₁	3088	2942	43.00
5	A₁	1655	1577	4.78
6	A₁	1540	1467	0.18
7	A₁	1290	1229	3.14
8	A₁	1151	1096	2.17
9	A₁	1078	1027	0.21
10	A₁	1005	957	0.09
11	A₁	969	923	0.00
12	A₁	860	819	2.54
13	A₁	548	522	0.38
14	A₂	1231	1173	0.00
15	A₂	1120	1067	0.00
16	A₂	1063	1012	0.00
17	A₂	942	898	0.00
18	A₂	861	820	0.00
19	A₂	543	517	0.00
20	B₁	3153	3004	31.45
21	B₁	3079	2933	66.76
22	B₁	1503	1432	2.71
23	B₁	1242	1183	2.13
24	B₁	1023	974	3.02
25	B₁	844	804	6.85
26	B₁	708	674	58.40
27	B₁	463	441	11.36
28	B₂	3262	3107	5.60
29	B₂	3149	2999	92.73
30	B₂	1345	1282	17.11
31	B₂	1263	1204	0.88
32	B₂	1237	1179	14.02
33	B₂	1107	1054	4.02
34	B₂	924	880	0.20
35	B₂	860	819	9.88
36	B₂	738	703	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	1.215
C2	0.000	-0.668	1.215
C3	0.000	-1.016	-0.277
C4	0.000	1.016	-0.277
C5	1.060	0.000	-0.811
C6	-1.060	0.000	-0.811
H7	0.000	1.365	2.043
H8	0.000	-1.365	2.043
H9	0.000	-2.067	-0.567
H10	0.000	2.067	-0.567
H11	2.044	0.000	-0.334
H12	-2.044	0.000	-0.334
H13	-1.152	0.000	-1.903
H14	1.152	0.000	-1.903

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3365	2.2503	1.5320	2.3827	2.3827	1.0820	2.1952	3.2650	2.2660	2.6501	2.6501	3.3908	3.3908
C2	1.3365		1.5320	2.2503	2.3827	2.3827	2.1952	1.0820	2.2660	3.2650	2.6501	2.6501	3.3908	3.3908
C3	2.2503	1.5320		2.0325	1.5627	1.5627	3.3244	2.3461	1.0904	3.0971	2.2830	2.2830	2.2371	2.2371
C4	1.5320	2.2503	2.0325		1.5627	1.5627	2.3461	3.3244	3.0971	1.0904	2.2830	2.2830	2.2371	2.2371
C5	2.3827	2.3827	1.5627	1.5627		2.1200	3.3370	3.3370	2.3359	2.3359	1.0933	3.1401	2.4666	1.0956
C6	2.3827	2.3827	1.5627	1.5627	2.1200		3.3370	3.3370	2.3359	2.3359	3.1401	1.0933	1.0956	2.4666
H7	1.0820	2.1952	3.3244	2.3461	3.3370	3.3370		2.7294	4.3121	2.7036	3.4191	3.4191	4.3317	4.3317
H8	2.1952	1.0820	2.3461	3.3244	3.3370	3.3370	2.7294		2.7036	4.3121	3.4191	3.4191	4.3317	4.3317
H9	3.2650	2.2660	1.0904	3.0971	2.3359	2.3359	4.3121	2.7036		4.1344	2.9161	2.9161	2.7174	2.7174
H10	2.2660	3.2650	3.0971	1.0904	2.3359	2.3359	2.7036	4.3121	4.1344		2.9161	2.9161	2.7174	2.7174
H11	2.6501	2.6501	2.2830	2.2830	1.0933	3.1401	3.4191	3.4191	2.9161	2.9161		4.0872	3.5599	1.8048
H12	2.6501	2.6501	2.2830	2.2830	3.1401	1.0933	3.4191	3.4191	2.9161	2.9161	4.0872		1.8048	3.5599
H13	3.3908	3.3908	2.2371	2.2371	2.4666	1.0956	4.3317	4.3317	2.7174	2.7174	3.5599	1.8048		2.3037
H14	3.3908	3.3908	2.2371	2.2371	1.0956	2.4666	4.3317	4.3317	2.7174	2.7174	1.8048	3.5599	2.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.128	C1	C2	H8	130.064
C1	C4	C5	100.687	C1	C4	C6	100.687
C1	C4	H10	118.586	C2	C1	C4	103.128
C2	C1	H7	130.064	C2	C3	C5	100.687
C2	C3	C6	100.687	C2	C3	H9	118.586
C3	C2	H8	126.808	C3	C5	C4	81.128
C3	C5	H11	117.443	C3	C5	H14	113.436
C3	C6	C4	81.128	C3	C6	H12	117.443
C3	C6	H13	113.436	C4	C1	H7	126.808
C4	C5	H11	117.443	C4	C5	H14	113.436
C4	C6	H12	117.443	C4	C6	H13	113.436
C5	C3	C6	85.422	C5	C3	H9	122.384
C5	C4	C6	85.422	C5	C4	H10	122.384
C6	C3	H9	122.384	C6	C4	H10	122.384
H11	C5	H14	111.081	H12	C6	H13	111.081

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.214
2	C	-0.214
3	C	0.055
4	C	0.055
5	C	-0.425
6	C	-0.425
7	H	0.154
8	H	0.154
9	H	0.132
10	H	0.132
11	H	0.153
12	H	0.153
13	H	0.144
14	H	0.144

<r²>	120.352
(<r²>)^1/2	10.970

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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