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	hartrees
Energy at 0K	-233.317699
Energy at 298.15K	-233.326978
Nuclear repulsion energy	229.424453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3148	12.84
2	A₁	3036	3027	15.83
3	A₁	3031	3022	45.34
4	A₁	2973	2964	46.03
5	A₁	1556	1552	2.70
6	A₁	1477	1472	0.04
7	A₁	1224	1220	2.38
8	A₁	1106	1103	1.21
9	A₁	1037	1034	0.03
10	A₁	959	956	0.00
11	A₁	902	899	0.03
12	A₁	824	822	1.86
13	A₁	513	512	0.29
14	A₂	1192	1188	0.00
15	A₂	1065	1062	0.00
16	A₂	1034	1031	0.00
17	A₂	882	880	0.00
18	A₂	788	786	0.00
19	A₂	521	519	0.00
20	B₁	3026	3017	36.90
21	B₁	2962	2953	71.11
22	B₁	1446	1442	1.33
23	B₁	1183	1179	1.55
24	B₁	978	975	1.75
25	B₁	779	777	6.03
26	B₁	661	659	39.86
27	B₁	436	435	8.08
28	B₂	3133	3123	8.27
29	B₂	3034	3025	97.25
30	B₂	1287	1283	14.29
31	B₂	1223	1220	0.06
32	B₂	1174	1170	8.98
33	B₂	1074	1071	3.87
34	B₂	871	869	0.48
35	B₂	811	809	6.52
36	B₂	699	697	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	1.222
C2	0.000	-0.672	1.222
C3	0.000	-1.029	-0.280
C4	0.000	1.029	-0.280
C5	1.073	0.000	-0.815
C6	-1.073	0.000	-0.815
H7	0.000	1.371	2.051
H8	0.000	-1.371	2.051
H9	0.000	-2.083	-0.570
H10	0.000	2.083	-0.570
H11	2.056	0.000	-0.332
H12	-2.056	0.000	-0.332
H13	-1.169	0.000	-1.908
H14	1.169	0.000	-1.908

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3432	2.2687	1.5435	2.3985	2.3985	1.0846	2.2042	3.2859	2.2810	2.6631	2.6631	3.4082	3.4082
C2	1.3432		1.5435	2.2687	2.3985	2.3985	2.2042	1.0846	2.2810	3.2859	2.6631	2.6631	3.4082	3.4082
C3	2.2687	1.5435		2.0582	1.5804	1.5804	3.3453	2.3556	1.0928	3.1252	2.2997	2.2997	2.2536	2.2536
C4	1.5435	2.2687	2.0582		1.5804	1.5804	2.3556	3.3453	3.1252	1.0928	2.2997	2.2997	2.2536	2.2536
C5	2.3985	2.3985	1.5804	1.5804		2.1463	3.3536	3.3536	2.3556	2.3556	1.0953	3.1663	2.4946	1.0972
C6	2.3985	2.3985	1.5804	1.5804	2.1463		3.3536	3.3536	2.3556	2.3556	3.1663	1.0953	1.0972	2.4946
H7	1.0846	2.2042	3.3453	2.3556	3.3536	3.3536		2.7414	4.3355	2.7163	3.4328	3.4328	4.3499	4.3499
H8	2.2042	1.0846	2.3556	3.3453	3.3536	3.3536	2.7414		2.7163	4.3355	3.4328	3.4328	4.3499	4.3499
H9	3.2859	2.2810	1.0928	3.1252	2.3556	2.3556	4.3355	2.7163		4.1651	2.9362	2.9362	2.7375	2.7375
H10	2.2810	3.2859	3.1252	1.0928	2.3556	2.3556	2.7163	4.3355	4.1651		2.9362	2.9362	2.7375	2.7375
H11	2.6631	2.6631	2.2997	2.2997	1.0953	3.1663	3.4328	3.4328	2.9362	2.9362		4.1120	3.5898	1.8087
H12	2.6631	2.6631	2.2997	2.2997	3.1663	1.0953	3.4328	3.4328	2.9362	2.9362	4.1120		1.8087	3.5898
H13	3.4082	3.4082	2.2536	2.2536	2.4946	1.0972	4.3499	4.3499	2.7375	2.7375	3.5898	1.8087		2.3384
H14	3.4082	3.4082	2.2536	2.2536	1.0972	2.4946	4.3499	4.3499	2.7375	2.7375	1.8087	3.5898	2.3384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.393	C1	C2	H8	130.135
C1	C4	C5	100.305	C1	C4	C6	100.305
C1	C4	H10	118.821	C2	C1	C4	103.393
C2	C1	H7	130.135	C2	C3	C5	100.305
C2	C3	C6	100.305	C2	C3	H9	118.821
C3	C2	H8	126.472	C3	C5	C4	81.259
C3	C5	H11	117.369	C3	C5	H14	113.395
C3	C6	C4	81.259	C3	C6	H12	117.369
C3	C6	H13	113.395	C4	C1	H7	126.472
C4	C5	H11	117.369	C4	C5	H14	113.395
C4	C6	H12	117.369	C4	C6	H13	113.395
C5	C3	C6	85.539	C5	C3	H9	122.516
C5	C4	C6	85.539	C5	C4	H10	122.516
C6	C3	H9	122.516	C6	C4	H10	122.516
H11	C5	H14	111.171	H12	C6	H13	111.171

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	C	0.013
4	C	0.013
5	C	-0.128
6	C	-0.128
7	H	0.091
8	H	0.091
9	H	0.051
10	H	0.051
11	H	0.057
12	H	0.057
13	H	0.064
14	H	0.064

<r²>	122.305
(<r²>)^1/2	11.059

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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