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	hartrees
Energy at 0K	-233.080619
Energy at 298.15K	-233.090108
HF Energy	-232.822456
Nuclear repulsion energy	230.951933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3114	12.27
2	A₁	3162	3002	43.90
3	A₁	3160	2999	7.49
4	A₁	3095	2937	41.04
5	A₁	1631	1548	0.81
6	A₁	1559	1480	0.01
7	A₁	1302	1236	1.27
8	A₁	1160	1101	1.11
9	A₁	1087	1032	0.19
10	A₁	1012	961	0.00
11	A₁	970	920	0.01
12	A₁	866	822	1.32
13	A₁	540	512	0.34
14	A₂	1253	1189	0.00
15	A₂	1133	1076	0.00
16	A₂	1086	1031	0.00
17	A₂	893	848	0.00
18	A₂	857	813	0.00
19	A₂	541	514	0.00
20	B₁	3157	2997	36.92
21	B₁	3085	2928	52.76
22	B₁	1526	1449	0.17
23	B₁	1255	1191	1.08
24	B₁	1028	976	2.21
25	B₁	838	796	3.56
26	B₁	684	649	38.19
27	B₁	456	433	7.36
28	B₂	3256	3091	6.36
29	B₂	3158	2997	85.27
30	B₂	1362	1292	12.26
31	B₂	1283	1218	0.88
32	B₂	1255	1191	7.37
33	B₂	1128	1070	3.82
34	B₂	929	882	0.25
35	B₂	863	819	5.83
36	B₂	740	702	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.686	1.177
C2	0.000	-0.686	1.177
C3	0.000	-0.996	-0.244
C4	0.000	0.996	-0.244
C5	1.061	0.000	-0.809
C6	-1.061	0.000	-0.809
H7	0.000	1.350	1.988
H8	0.000	-1.350	1.988
H9	0.000	-2.061	-0.499
H10	0.000	2.061	-0.499
H11	2.042	0.000	-0.332
H12	-2.042	0.000	-0.332
H13	-1.118	0.000	-1.900
H14	1.118	0.000	-1.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3729	2.2025	1.4548	2.3538	2.3538	1.0473	2.1915	3.2183	2.1674	2.6308	2.6308	3.3453	3.3453
C2	1.3729		1.4548	2.2025	2.3538	2.3538	2.1915	1.0473	2.1674	3.2183	2.6308	2.6308	3.3453	3.3453
C3	2.2025	1.4548		1.9917	1.5605	1.5605	3.2378	2.2599	1.0952	3.0676	2.2738	2.2738	2.2324	2.2324
C4	1.4548	2.2025	1.9917		1.5605	1.5605	2.2599	3.2378	3.0676	1.0952	2.2738	2.2738	2.2324	2.2324
C5	2.3538	2.3538	1.5605	1.5605		2.1213	3.2813	3.2813	2.3388	2.3388	1.0911	3.1393	2.4369	1.0928
C6	2.3538	2.3538	1.5605	1.5605	2.1213		3.2813	3.2813	2.3388	2.3388	3.1393	1.0911	1.0928	2.4369
H7	1.0473	2.1915	3.2378	2.2599	3.2813	3.2813		2.6993	4.2208	2.5860	3.3727	3.3727	4.2646	4.2646
H8	2.1915	1.0473	2.2599	3.2378	3.2813	3.2813	2.6993		2.5860	4.2208	3.3727	3.3727	4.2646	4.2646
H9	3.2183	2.1674	1.0952	3.0676	2.3388	2.3388	4.2208	2.5860		4.1224	2.9064	2.9064	2.7319	2.7319
H10	2.1674	3.2183	3.0676	1.0952	2.3388	2.3388	2.5860	4.2208	4.1224		2.9064	2.9064	2.7319	2.7319
H11	2.6308	2.6308	2.2738	2.2738	1.0911	3.1393	3.3727	3.3727	2.9064	2.9064		4.0846	3.5279	1.8197
H12	2.6308	2.6308	2.2738	2.2738	3.1393	1.0911	3.3727	3.3727	2.9064	2.9064	4.0846		1.8197	3.5279
H13	3.3453	3.3453	2.2324	2.2324	2.4369	1.0928	4.2646	4.2646	2.7319	2.7319	3.5279	1.8197		2.2365
H14	3.3453	3.3453	2.2324	2.2324	1.0928	2.4369	4.2646	4.2646	2.7319	2.7319	1.8197	3.5279	2.2365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.279	C1	C2	H8	129.291
C1	C4	C5	102.575	C1	C4	C6	102.575
C1	C4	H10	115.697	C2	C1	C4	102.279
C2	C1	H7	129.291	C2	C3	C5	102.575
C2	C3	C6	102.575	C2	C3	H9	115.697
C3	C2	H8	128.430	C3	C5	C4	79.306
C3	C5	H11	116.974	C3	C5	H14	113.391
C3	C6	C4	79.306	C3	C6	H12	116.974
C3	C6	H13	113.391	C4	C1	H7	128.430
C4	C5	H11	116.974	C4	C5	H14	113.391
C4	C6	H12	116.974	C4	C6	H13	113.391
C5	C3	C6	85.637	C5	C3	H9	122.465
C5	C4	C6	85.637	C5	C4	H10	122.465
C6	C3	H9	122.465	C6	C4	H10	122.465
H11	C5	H14	112.865	H12	C6	H13	112.865

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

using model chemistry: B2PLYP/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	-0.138
2	C	-0.138
3	C	-0.182
4	C	-0.182
5	C	-0.270
6	C	-0.270
7	H	0.158
8	H	0.158
9	H	0.140
10	H	0.140
11	H	0.150
12	H	0.150
13	H	0.143
14	H	0.143

<r²>	120.338
(<r²>)^1/2	10.970

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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