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	hartrees
Energy at 0K	-233.449194
Energy at 298.15K	-233.458670
HF Energy	-233.449194
Nuclear repulsion energy	231.180442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3129	8.65
2	A₁	3113	3011	13.86
3	A₁	3108	3007	42.60
4	A₁	3047	2948	43.47
5	A₁	1614	1561	4.96
6	A₁	1516	1467	0.10
7	A₁	1269	1227	3.07
8	A₁	1139	1102	1.52
9	A₁	1066	1031	0.01
10	A₁	991	959	0.00
11	A₁	941	911	0.02
12	A₁	851	824	2.55
13	A₁	530	512	0.34
14	A₂	1230	1190	0.00
15	A₂	1104	1069	0.00
16	A₂	1067	1032	0.00
17	A₂	932	902	0.00
18	A₂	828	801	0.00
19	A₂	537	520	0.00
20	B₁	3103	3002	32.29
21	B₁	3037	2938	64.61
22	B₁	1485	1436	2.37
23	B₁	1226	1186	2.00
24	B₁	1006	974	2.08
25	B₁	816	789	6.54
26	B₁	691	669	47.20
27	B₁	451	436	9.50
28	B₂	3209	3104	5.66
29	B₂	3110	3009	88.31
30	B₂	1330	1287	16.53
31	B₂	1261	1220	0.14
32	B₂	1218	1179	11.31
33	B₂	1106	1070	4.06
34	B₂	905	875	0.66
35	B₂	843	816	7.41
36	B₂	729	705	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	1.213
C2	0.000	-0.667	1.213
C3	0.000	-1.021	-0.278
C4	0.000	1.021	-0.278
C5	1.062	0.000	-0.809
C6	-1.062	0.000	-0.809
H7	0.000	1.360	2.038
H8	0.000	-1.360	2.038
H9	0.000	-2.068	-0.567
H10	0.000	2.068	-0.567
H11	2.041	0.000	-0.331
H12	-2.041	0.000	-0.331
H13	-1.157	0.000	-1.896
H14	1.157	0.000	-1.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3330	2.2517	1.5325	2.3791	2.3791	1.0782	2.1884	3.2629	2.2656	2.6445	2.6445	3.3832	3.3832
C2	1.3330		1.5325	2.2517	2.3791	2.3791	2.1884	1.0782	2.2656	3.2629	2.6445	2.6445	3.3832	3.3832
C3	2.2517	1.5325		2.0415	1.5659	1.5659	3.3219	2.3412	1.0865	3.1025	2.2825	2.2825	2.2354	2.2354
C4	1.5325	2.2517	2.0415		1.5659	1.5659	2.3412	3.3219	3.1025	1.0865	2.2825	2.2825	2.2354	2.2354
C5	2.3791	2.3791	1.5659	1.5659		2.1246	3.3293	3.3293	2.3376	2.3376	1.0889	3.1397	2.4710	1.0910
C6	2.3791	2.3791	1.5659	1.5659	2.1246		3.3293	3.3293	2.3376	2.3376	3.1397	1.0889	1.0910	2.4710
H7	1.0782	2.1884	3.3219	2.3412	3.3293	3.3293		2.7204	4.3060	2.6998	3.4102	3.4102	4.3203	4.3203
H8	2.1884	1.0782	2.3412	3.3219	3.3293	3.3293	2.7204		2.6998	4.3060	3.4102	3.4102	4.3203	4.3203
H9	3.2629	2.2656	1.0865	3.1025	2.3376	2.3376	4.3060	2.6998		4.1364	2.9152	2.9152	2.7168	2.7168
H10	2.2656	3.2629	3.1025	1.0865	2.3376	2.3376	2.6998	4.3060	4.1364		2.9152	2.9152	2.7168	2.7168
H11	2.6445	2.6445	2.2825	2.2825	1.0889	3.1397	3.4102	3.4102	2.9152	2.9152		4.0818	3.5599	1.7971
H12	2.6445	2.6445	2.2825	2.2825	3.1397	1.0889	3.4102	3.4102	2.9152	2.9152	4.0818		1.7971	3.5599
H13	3.3832	3.3832	2.2354	2.2354	2.4710	1.0910	4.3203	4.3203	2.7168	2.7168	3.5599	1.7971		2.3136
H14	3.3832	3.3832	2.2354	2.2354	1.0910	2.4710	4.3203	4.3203	2.7168	2.7168	1.7971	3.5599	2.3136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.365	C1	C2	H8	130.046
C1	C4	C5	100.313	C1	C4	C6	100.313
C1	C4	H10	118.784	C2	C1	C4	103.365
C2	C1	H7	130.046	C2	C3	C5	100.313
C2	C3	C6	100.313	C2	C3	H9	118.784
C3	C2	H8	126.589	C3	C5	C4	81.366
C3	C5	H11	117.450	C3	C5	H14	113.353
C3	C6	C4	81.366	C3	C6	H12	117.450
C3	C6	H13	113.353	C4	C1	H7	126.589
C4	C5	H11	117.450	C4	C5	H14	113.353
C4	C6	H12	117.450	C4	C6	H13	113.353
C5	C3	C6	85.435	C5	C3	H9	122.569
C5	C4	C6	85.435	C5	C4	H10	122.569
C6	C3	H9	122.569	C6	C4	H10	122.569
H11	C5	H14	111.048	H12	C6	H13	111.048

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

using model chemistry: B3LYP/aug-cc-pVTZ

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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