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	hartrees
Energy at 0K	-233.442242
Energy at 298.15K	-233.451711
HF Energy	-233.442242
Nuclear repulsion energy	230.933220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3128	8.49
2	A₁	3119	3011	13.16
3	A₁	3115	3007	41.94
4	A₁	3052	2946	43.08
5	A₁	1616	1560	3.44
6	A₁	1519	1466	0.09
7	A₁	1270	1226	2.96
8	A₁	1141	1102	1.80
9	A₁	1068	1031	0.01
10	A₁	993	958	0.01
11	A₁	940	908	0.04
12	A₁	854	825	2.21
13	A₁	531	513	0.36
14	A₂	1233	1190	0.00
15	A₂	1108	1070	0.00
16	A₂	1067	1030	0.00
17	A₂	923	891	0.00
18	A₂	828	800	0.00
19	A₂	538	519	0.00
20	B₁	3110	3002	33.07
21	B₁	3041	2936	63.30
22	B₁	1487	1435	1.97
23	B₁	1227	1184	2.17
24	B₁	1008	973	2.62
25	B₁	815	787	7.02
26	B₁	689	666	48.67
27	B₁	452	436	10.24
28	B₂	3215	3104	5.04
29	B₂	3117	3009	87.86
30	B₂	1331	1285	17.82
31	B₂	1263	1219	0.08
32	B₂	1221	1179	12.09
33	B₂	1108	1070	4.15
34	B₂	906	875	0.36
35	B₂	843	814	8.23
36	B₂	730	704	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.685	1.177
C2	0.000	-0.685	1.177
C3	0.000	-0.997	-0.243
C4	0.000	0.997	-0.243
C5	1.062	0.000	-0.809
C6	-1.062	0.000	-0.809
H7	0.000	1.346	1.987
H8	0.000	-1.346	1.987
H9	0.000	-2.061	-0.497
H10	0.000	2.061	-0.497
H11	2.042	0.000	-0.334
H12	-2.042	0.000	-0.334
H13	-1.119	0.000	-1.899
H14	1.119	0.000	-1.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3701	2.2013	1.4538	2.3538	2.3538	1.0457	2.1867	3.2158	2.1666	2.6308	2.6308	3.3436	3.3436
C2	1.3701		1.4538	2.2013	2.3538	2.3538	2.1867	1.0457	2.1666	3.2158	2.6308	2.6308	3.3436	3.3436
C3	2.2013	1.4538		1.9942	1.5627	1.5627	3.2348	2.2573	1.0937	3.0685	2.2743	2.2743	2.2332	2.2332
C4	1.4538	2.2013	1.9942		1.5627	1.5627	2.2573	3.2348	3.0685	1.0937	2.2743	2.2743	2.2332	2.2332
C5	2.3538	2.3538	1.5627	1.5627		2.1236	3.2799	3.2799	2.3393	2.3393	1.0895	3.1401	2.4377	1.0911
C6	2.3538	2.3538	1.5627	1.5627	2.1236		3.2799	3.2799	2.3393	2.3393	3.1401	1.0895	1.0911	2.4377
H7	1.0457	2.1867	3.2348	2.2573	3.2799	3.2799		2.6920	4.2163	2.5848	3.3716	3.3716	4.2618	4.2618
H8	2.1867	1.0457	2.2573	3.2348	3.2799	3.2799	2.6920		2.5848	4.2163	3.3716	3.3716	4.2618	4.2618
H9	3.2158	2.1666	1.0937	3.0685	2.3393	2.3393	4.2163	2.5848		4.1218	2.9059	2.9059	2.7321	2.7321
H10	2.1666	3.2158	3.0685	1.0937	2.3393	2.3393	2.5848	4.2163	4.1218		2.9059	2.9059	2.7321	2.7321
H11	2.6308	2.6308	2.2743	2.2743	1.0895	3.1401	3.3716	3.3716	2.9059	2.9059		4.0842	3.5271	1.8171
H12	2.6308	2.6308	2.2743	2.2743	3.1401	1.0895	3.3716	3.3716	2.9059	2.9059	4.0842		1.8171	3.5271
H13	3.3436	3.3436	2.2332	2.2332	2.4377	1.0911	4.2618	4.2618	2.7321	2.7321	3.5271	1.8171		2.2375
H14	3.3436	3.3436	2.2332	2.2332	1.0911	2.4377	4.2618	4.2618	2.7321	2.7321	1.8171	3.5271	2.2375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.396	C1	C2	H8	129.202
C1	C4	C5	102.520	C1	C4	C6	102.520
C1	C4	H10	115.811	C2	C1	C4	102.396
C2	C1	H7	129.202	C2	C3	C5	102.520
C2	C3	C6	102.520	C2	C3	H9	115.811
C3	C2	H8	128.402	C3	C5	C4	79.296
C3	C5	H11	116.957	C3	C5	H14	113.401
C3	C6	C4	79.296	C3	C6	H12	116.957
C3	C6	H13	113.401	C4	C1	H7	128.402
C4	C5	H11	116.957	C4	C5	H14	113.401
C4	C6	H12	116.957	C4	C6	H13	113.401
C5	C3	C6	85.605	C5	C3	H9	122.454
C5	C4	C6	85.605	C5	C4	H10	122.454
C6	C3	H9	122.454	C6	C4	H10	122.454
H11	C5	H14	112.879	H12	C6	H13	112.879

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

using model chemistry: B3LYP/TZVP

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	-0.200
2	C	-0.200
3	C	0.127
4	C	0.127
5	C	-0.445
6	C	-0.445
7	H	0.112
8	H	0.112
9	H	0.154
10	H	0.154
11	H	0.128
12	H	0.128
13	H	0.124
14	H	0.124

<r²>	120.840
(<r²>)^1/2	10.993

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

using model chemistry: B3LYP/TZVP

States and conformations

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