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	hartrees
Energy at 0K	-231.698637
Energy at 298.15K	-231.708535
Nuclear repulsion energy	230.495682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3459	3113	17.04
2	A₁	3340	3006	10.54
3	A₁	3326	2993	69.56
4	A₁	3248	2922	63.57
5	A₁	1742	1568	5.68
6	A₁	1664	1498	0.95
7	A₁	1408	1267	2.00
8	A₁	1240	1116	4.51
9	A₁	1173	1055	0.04
10	A₁	1079	971	0.10
11	A₁	1025	922	1.21
12	A₁	929	836	2.59
13	A₁	583	525	0.61
14	A₂	1381	1243	0.00
15	A₂	1243	1118	0.00
16	A₂	1168	1051	0.00
17	A₂	1071	964	0.00
18	A₂	909	818	0.00
19	A₂	585	526	0.00
20	B₁	3317	2985	47.92
21	B₁	3236	2912	80.45
22	B₁	1635	1472	2.59
23	B₁	1355	1219	0.16
24	B₁	1108	997	9.05
25	B₁	890	801	25.79
26	B₁	803	722	60.39
27	B₁	508	458	13.36
28	B₂	3426	3083	7.83
29	B₂	3333	2999	110.18
30	B₂	1463	1317	20.13
31	B₂	1396	1257	0.04
32	B₂	1369	1232	9.97
33	B₂	1216	1095	5.35
34	B₂	997	897	0.12
35	B₂	906	815	13.80
36	B₂	797	718	2.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	1.218
C2	0.000	-0.670	1.218
C3	0.000	-1.028	-0.281
C4	0.000	1.028	-0.281
C5	1.069	0.000	-0.812
C6	-1.069	0.000	-0.812
H7	0.000	1.355	2.038
H8	0.000	-1.355	2.038
H9	0.000	-2.066	-0.566
H10	0.000	2.066	-0.566
H11	2.038	0.000	-0.336
H12	-2.038	0.000	-0.336
H13	-1.171	0.000	-1.890
H14	1.171	0.000	-1.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3391	2.2652	1.5417	2.3901	2.3901	1.0691	2.1848	3.2660	2.2656	2.6494	2.6494	3.3882	3.3882
C2	1.3391		1.5417	2.2652	2.3901	2.3901	2.1848	1.0691	2.2656	3.2660	2.6494	2.6494	3.3882	3.3882
C3	2.2652	1.5417		2.0568	1.5755	1.5755	3.3261	2.3424	1.0761	3.1077	2.2838	2.2838	2.2398	2.2398
C4	1.5417	2.2652	2.0568		1.5755	1.5755	2.3424	3.3261	3.1077	1.0761	2.2838	2.2838	2.2398	2.2398
C5	2.3901	2.3901	1.5755	1.5755		2.1381	3.3322	3.3322	2.3394	2.3394	1.0798	3.1437	2.4859	1.0829
C6	2.3901	2.3901	1.5755	1.5755	2.1381		3.3322	3.3322	2.3394	2.3394	3.1437	1.0798	1.0829	2.4859
H7	1.0691	2.1848	3.3261	2.3424	3.3322	3.3322		2.7109	4.2998	2.6992	3.4103	3.4103	4.3174	4.3174
H8	2.1848	1.0691	2.3424	3.3261	3.3322	3.3322	2.7109		2.6992	4.2998	3.4103	3.4103	4.3174	4.3174
H9	3.2660	2.2656	1.0761	3.1077	2.3394	2.3394	4.2998	2.6992		4.1324	2.9115	2.9115	2.7192	2.7192
H10	2.2656	3.2660	3.1077	1.0761	2.3394	2.3394	2.6992	4.2998	4.1324		2.9115	2.9115	2.7192	2.7192
H11	2.6494	2.6494	2.2838	2.2838	1.0798	3.1437	3.4103	3.4103	2.9115	2.9115		4.0768	3.5657	1.7797
H12	2.6494	2.6494	2.2838	2.2838	3.1437	1.0798	3.4103	3.4103	2.9115	2.9115	4.0768		1.7797	3.5657
H13	3.3882	3.3882	2.2398	2.2398	2.4859	1.0829	4.3174	4.3174	2.7192	2.7192	3.5657	1.7797		2.3418
H14	3.3882	3.3882	2.2398	2.2398	1.0829	2.4859	4.3174	4.3174	2.7192	2.7192	1.7797	3.5657	2.3418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.459	C1	C2	H8	129.908
C1	C4	C5	100.117	C1	C4	C6	100.117
C1	C4	H10	118.791	C2	C1	C4	103.459
C2	C1	H7	129.908	C2	C3	C5	100.117
C2	C3	C6	100.117	C2	C3	H9	118.791
C3	C2	H8	126.633	C3	C5	C4	81.499
C3	C5	H11	117.433	C3	C5	H14	113.526
C3	C6	C4	81.499	C3	C6	H12	117.433
C3	C6	H13	113.526	C4	C1	H7	126.633
C4	C5	H11	117.433	C4	C5	H14	113.526
C4	C6	H12	117.433	C4	C6	H13	113.526
C5	C3	C6	85.463	C5	C3	H9	122.715
C5	C4	C6	85.463	C5	C4	H10	122.715
C6	C3	H9	122.715	C6	C4	H10	122.715
H11	C5	H14	110.749	H12	C6	H13	110.749

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

using model chemistry: HF/LANL2DZ

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	-0.217
2	C	-0.217
3	C	-0.229
4	C	-0.229
5	C	-0.386
6	C	-0.386
7	H	0.230
8	H	0.230
9	H	0.217
10	H	0.217
11	H	0.202
12	H	0.202
13	H	0.183
14	H	0.183

<r²>	121.379
(<r²>)^1/2	11.017

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

using model chemistry: HF/LANL2DZ

States and conformations

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