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	hartrees
Energy at 0K	-233.181181
Energy at 298.15K	-233.190707
HF Energy	-233.181181
Nuclear repulsion energy	232.152997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3130	8.03
2	A₁	3133	3011	47.69
3	A₁	3132	3010	3.84
4	A₁	3064	2945	39.95
5	A₁	1639	1576	2.63
6	A₁	1507	1449	0.37
7	A₁	1278	1228	3.70
8	A₁	1148	1103	1.56
9	A₁	1065	1024	0.06
10	A₁	1005	966	0.10
11	A₁	967	929	0.01
12	A₁	857	824	2.18
13	A₁	529	508	0.38
14	A₂	1230	1182	0.00
15	A₂	1115	1071	0.00
16	A₂	1071	1029	0.00
17	A₂	934	897	0.00
18	A₂	861	828	0.00
19	A₂	541	520	0.00
20	B₁	3128	3006	29.88
21	B₁	3055	2936	62.79
22	B₁	1472	1415	3.00
23	B₁	1239	1191	2.87
24	B₁	1006	967	2.57
25	B₁	841	808	4.34
26	B₁	695	668	47.75
27	B₁	451	433	8.50
28	B₂	3230	3104	4.65
29	B₂	3130	3009	82.63
30	B₂	1337	1285	17.44
31	B₂	1259	1210	0.59
32	B₂	1231	1183	11.81
33	B₂	1109	1066	4.01
34	B₂	923	887	0.43
35	B₂	862	829	8.71
36	B₂	742	713	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.681	1.177
C2	0.000	-0.681	1.177
C3	0.000	-0.994	-0.245
C4	0.000	0.994	-0.245
C5	1.057	0.000	-0.809
C6	-1.057	0.000	-0.809
H7	0.000	1.345	1.991
H8	0.000	-1.345	1.991
H9	0.000	-2.057	-0.500
H10	0.000	2.057	-0.500
H11	2.037	0.000	-0.333
H12	-2.037	0.000	-0.333
H13	-1.113	0.000	-1.899
H14	1.113	0.000	-1.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3630	2.1982	1.4566	2.3512	2.3512	1.0500	2.1837	3.2119	2.1698	2.6260	2.6260	3.3417	3.3417
C2	1.3630		1.4566	2.1982	2.3512	2.3512	2.1837	1.0500	2.1698	3.2119	2.6260	2.6260	3.3417	3.3417
C3	2.1982	1.4566		1.9886	1.5570	1.5570	3.2363	2.2638	1.0932	3.0623	2.2686	2.2686	2.2277	2.2277
C4	1.4566	2.1982	1.9886		1.5570	1.5570	2.2638	3.2363	3.0623	1.0932	2.2686	2.2686	2.2277	2.2277
C5	2.3512	2.3512	1.5570	1.5570		2.1145	3.2815	3.2815	2.3336	2.3336	1.0894	3.1308	2.4288	1.0913
C6	2.3512	2.3512	1.5570	1.5570	2.1145		3.2815	3.2815	2.3336	2.3336	3.1308	1.0894	1.0913	2.4288
H7	1.0500	2.1837	3.2363	2.2638	3.2815	3.2815		2.6897	4.2171	2.5916	3.3706	3.3706	4.2640	4.2640
H8	2.1837	1.0500	2.2638	3.2363	3.2815	3.2815	2.6897		2.5916	4.2171	3.3706	3.3706	4.2640	4.2640
H9	3.2119	2.1698	1.0932	3.0623	2.3336	2.3336	4.2171	2.5916		4.1148	2.9002	2.9002	2.7254	2.7254
H10	2.1698	3.2119	3.0623	1.0932	2.3336	2.3336	2.5916	4.2171	4.1148		2.9002	2.9002	2.7254	2.7254
H11	2.6260	2.6260	2.2686	2.2686	1.0894	3.1308	3.3706	3.3706	2.9002	2.9002		4.0743	3.5181	1.8181
H12	2.6260	2.6260	2.2686	2.2686	3.1308	1.0894	3.3706	3.3706	2.9002	2.9002	4.0743		1.8181	3.5181
H13	3.3417	3.3417	2.2277	2.2277	2.4288	1.0913	4.2640	4.2640	2.7254	2.7254	3.5181	1.8181		2.2266
H14	3.3417	3.3417	2.2277	2.2277	1.0913	2.4288	4.2640	4.2640	2.7254	2.7254	1.8181	3.5181	2.2266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.402	C1	C2	H8	129.179
C1	C4	C5	102.504	C1	C4	C6	102.504
C1	C4	H10	115.898	C2	C1	C4	102.402
C2	C1	H7	129.179	C2	C3	C5	102.504
C2	C3	C6	102.504	C2	C3	H9	115.898
C3	C2	H8	128.420	C3	C5	C4	79.374
C3	C5	H11	116.908	C3	C5	H14	113.359
C3	C6	C4	79.374	C3	C6	H12	116.908
C3	C6	H13	113.359	C4	C1	H7	128.420
C4	C5	H11	116.908	C4	C5	H14	113.359
C4	C6	H12	116.908	C4	C6	H13	113.359
C5	C3	C6	85.535	C5	C3	H9	122.442
C5	C4	C6	85.535	C5	C4	H10	122.442
C6	C3	H9	122.442	C6	C4	H10	122.442
H11	C5	H14	112.966	H12	C6	H13	112.966

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

using model chemistry: HSEh1PBE/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	-0.174
2	C	-0.174
3	C	-0.028
4	C	-0.028
5	C	-0.144
6	C	-0.144
7	H	0.119
8	H	0.119
9	H	0.072
10	H	0.072
11	H	0.077
12	H	0.077
13	H	0.078
14	H	0.078

<r²>	119.533
(<r²>)^1/2	10.933

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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