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	hartrees
Energy at 0K	-233.206266
Energy at 298.15K	-233.215578
HF Energy	-233.206266
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3131	20.73
2	A₁	3076	3016	14.63
3	A₁	3073	3012	50.74
4	A₁	3004	2945	54.84
5	A₁	1595	1564	1.28
6	A₁	1512	1483	0.00
7	A₁	1255	1230	1.17
8	A₁	1125	1103	0.99
9	A₁	1054	1034	0.17
10	A₁	977	958	0.00
11	A₁	936	918	0.00
12	A₁	839	823	1.16
13	A₁	525	515	0.44
14	A₂	1204	1180	0.00
15	A₂	1087	1066	0.00
16	A₂	1049	1028	0.00
17	A₂	856	839	0.00
18	A₂	825	809	0.00
19	A₂	526	516	0.00
20	B₁	3068	3008	48.80
21	B₁	2993	2934	72.06
22	B₁	1478	1449	0.02
23	B₁	1211	1187	1.07
24	B₁	998	979	2.01
25	B₁	809	793	2.95
26	B₁	658	645	35.65
27	B₁	439	431	7.68
28	B₂	3167	3105	13.35
29	B₂	3074	3013	112.07
30	B₂	1314	1288	11.39
31	B₂	1236	1212	0.78
32	B₂	1205	1182	7.42
33	B₂	1092	1071	3.83
34	B₂	900	882	0.18
35	B₂	834	818	5.64
36	B₂	722	707	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	1.219
C2	0.000	-0.673	1.219
C3	0.000	-1.024	-0.281
C4	0.000	1.024	-0.281
C5	1.068	0.000	-0.811
C6	-1.068	0.000	-0.811
H7	0.000	1.377	2.048
H8	0.000	-1.377	2.048
H9	0.000	-2.080	-0.576
H10	0.000	2.080	-0.576
H11	2.053	0.000	-0.325
H12	-2.053	0.000	-0.325
H13	-1.168	0.000	-1.908
H14	1.168	0.000	-1.908

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3469	2.2650	1.5401	2.3908	2.3908	1.0876	2.2118	3.2867	2.2804	2.6555	2.6555	3.4052	3.4052
C2	1.3469		1.5401	2.2650	2.3908	2.3908	2.2118	1.0876	2.2804	3.2867	2.6555	2.6555	3.4052	3.4052
C3	2.2650	1.5401		2.0479	1.5716	1.5716	3.3449	2.3556	1.0963	3.1176	2.2946	2.2946	2.2495	2.2495
C4	1.5401	2.2650	2.0479		1.5716	1.5716	2.3556	3.3449	3.1176	1.0963	2.2946	2.2946	2.2495	2.2495
C5	2.3908	2.3908	1.5716	1.5716		2.1352	3.3487	3.3487	2.3495	2.3495	1.0989	3.1582	2.4898	1.1012
C6	2.3908	2.3908	1.5716	1.5716	2.1352		3.3487	3.3487	2.3495	2.3495	3.1582	1.0989	1.1012	2.4898
H7	1.0876	2.2118	3.3449	2.3556	3.3487	3.3487		2.7541	4.3402	2.7170	3.4268	3.4268	4.3488	4.3488
H8	2.2118	1.0876	2.3556	3.3449	3.3487	3.3487	2.7541		2.7170	4.3402	3.4268	3.4268	4.3488	4.3488
H9	3.2867	2.2804	1.0963	3.1176	2.3495	2.3495	4.3402	2.7170		4.1593	2.9331	2.9331	2.7317	2.7317
H10	2.2804	3.2867	3.1176	1.0963	2.3495	2.3495	2.7170	4.3402	4.1593		2.9331	2.9331	2.7317	2.7317
H11	2.6555	2.6555	2.2946	2.2946	1.0989	3.1582	3.4268	3.4268	2.9331	2.9331		4.1059	3.5887	1.8138
H12	2.6555	2.6555	2.2946	2.2946	3.1582	1.0989	3.4268	3.4268	2.9331	2.9331	4.1059		1.8138	3.5887
H13	3.4052	3.4052	2.2495	2.2495	2.4898	1.1012	4.3488	4.3488	2.7317	2.7317	3.5887	1.8138		2.3354
H14	3.4052	3.4052	2.2495	2.2495	1.1012	2.4898	4.3488	4.3488	2.7317	2.7317	1.8138	3.5887	2.3354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.069	C1	C2	H8	130.229
C1	C4	C5	100.757	C1	C4	C6	100.757
C1	C4	H10	118.637	C2	C1	C4	103.069
C2	C1	H7	130.229	C2	C3	C5	100.757
C2	C3	C6	100.757	C2	C3	H9	118.637
C3	C2	H8	126.702	C3	C5	C4	81.131
C3	C5	H11	117.392	C3	C5	H14	113.548
C3	C6	C4	81.131	C3	C6	H12	117.392
C3	C6	H13	113.548	C4	C1	H7	126.702
C4	C5	H11	117.392	C4	C5	H14	113.548
C4	C6	H12	117.392	C4	C6	H13	113.548
C5	C3	C6	85.381	C5	C3	H9	122.311
C5	C4	C6	85.381	C5	C4	H10	122.311
C6	C3	H9	122.311	C6	C4	H10	122.311
H11	C5	H14	110.997	H12	C6	H13	110.997

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

using model chemistry: B97D3/6-31G*

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	-0.110
2	C	-0.110
3	C	-0.154
4	C	-0.154
5	C	-0.261
6	C	-0.261
7	H	0.131
8	H	0.131
9	H	0.119
10	H	0.119
11	H	0.140
12	H	0.140
13	H	0.134
14	H	0.134

<r²>	121.056
(<r²>)^1/2	11.003

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

using model chemistry: B97D3/6-31G*

States and conformations

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