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	hartrees
Energy at 0K	-233.377107
Energy at 298.15K	-233.386565
Nuclear repulsion energy	230.579407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3124	13.01
2	A₁	3126	3004	27.16
3	A₁	3126	3003	27.70
4	A₁	3059	2939	43.19
5	A₁	1638	1574	1.21
6	A₁	1528	1469	0.01
7	A₁	1283	1232	1.01
8	A₁	1147	1102	0.92
9	A₁	1072	1030	0.15
10	A₁	998	959	0.01
11	A₁	951	914	0.01
12	A₁	854	821	1.34
13	A₁	531	510	0.41
14	A₂	1235	1186	0.00
15	A₂	1117	1073	0.00
16	A₂	1071	1029	0.00
17	A₂	910	874	0.00
18	A₂	841	808	0.00
19	A₂	537	516	0.00
20	B₁	3121	2999	38.50
21	B₁	3048	2929	57.83
22	B₁	1495	1437	0.13
23	B₁	1242	1193	0.66
24	B₁	1012	973	2.22
25	B₁	826	793	3.58
26	B₁	691	663	34.85
27	B₁	453	435	5.82
28	B₂	3225	3099	6.39
29	B₂	3124	3002	90.27
30	B₂	1343	1290	11.59
31	B₂	1265	1216	0.55
32	B₂	1235	1187	6.85
33	B₂	1112	1069	3.93
34	B₂	914	878	0.28
35	B₂	850	816	5.65
36	B₂	731	702	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	1.216
C2	0.000	-0.669	1.216
C3	0.000	-1.022	-0.280
C4	0.000	1.022	-0.280
C5	1.066	0.000	-0.810
C6	-1.066	0.000	-0.810
H7	0.000	1.367	2.044
H8	0.000	-1.367	2.044
H9	0.000	-2.074	-0.572
H10	0.000	2.074	-0.572
H11	2.048	0.000	-0.328
H12	-2.048	0.000	-0.328
H13	-1.165	0.000	-1.901
H14	1.165	0.000	-1.901

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3389	2.2583	1.5372	2.3848	2.3848	1.0828	2.1986	3.2746	2.2739	2.6507	2.6507	3.3944	3.3944
C2	1.3389		1.5372	2.2583	2.3848	2.3848	2.1986	1.0828	2.2739	3.2746	2.6507	2.6507	3.3944	3.3944
C3	2.2583	1.5372		2.0440	1.5685	1.5685	3.3332	2.3497	1.0915	3.1093	2.2890	2.2890	2.2425	2.2425
C4	1.5372	2.2583	2.0440		1.5685	1.5685	2.3497	3.3332	3.1093	1.0915	2.2890	2.2890	2.2425	2.2425
C5	2.3848	2.3848	1.5685	1.5685		2.1311	3.3389	3.3389	2.3434	2.3434	1.0936	3.1501	2.4832	1.0959
C6	2.3848	2.3848	1.5685	1.5685	2.1311		3.3389	3.3389	2.3434	2.3434	3.1501	1.0936	1.0959	2.4832
H7	1.0828	2.1986	3.3332	2.3497	3.3389	3.3389		2.7346	4.3227	2.7101	3.4191	3.4191	4.3347	4.3347
H8	2.1986	1.0828	2.3497	3.3332	3.3389	3.3389	2.7346		2.7101	4.3227	3.4191	3.4191	4.3347	4.3347
H9	3.2746	2.2739	1.0915	3.1093	2.3434	2.3434	4.3227	2.7101		4.1472	2.9244	2.9244	2.7243	2.7243
H10	2.2739	3.2746	3.1093	1.0915	2.3434	2.3434	2.7101	4.3227	4.1472		2.9244	2.9244	2.7243	2.7243
H11	2.6507	2.6507	2.2890	2.2890	1.0936	3.1501	3.4191	3.4191	2.9244	2.9244		4.0952	3.5769	1.8034
H12	2.6507	2.6507	2.2890	2.2890	3.1501	1.0936	3.4191	3.4191	2.9244	2.9244	4.0952		1.8034	3.5769
H13	3.3944	3.3944	2.2425	2.2425	2.4832	1.0959	4.3347	4.3347	2.7243	2.7243	3.5769	1.8034		2.3300
H14	3.3944	3.3944	2.2425	2.2425	1.0959	2.4832	4.3347	4.3347	2.7243	2.7243	1.8034	3.5769	2.3300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.257	C1	C2	H8	130.130
C1	C4	C5	100.320	C1	C4	C6	100.320
C1	C4	H10	118.790	C2	C1	C4	103.257
C2	C1	H7	130.130	C2	C3	C5	100.320
C2	C3	C6	100.320	C2	C3	H9	118.790
C3	C2	H8	126.614	C3	C5	C4	81.321
C3	C5	H11	117.483	C3	C5	H14	113.442
C3	C6	C4	81.321	C3	C6	H12	117.483
C3	C6	H13	113.442	C4	C1	H7	126.614
C4	C5	H11	117.483	C4	C5	H14	113.442
C4	C6	H12	117.483	C4	C6	H13	113.442
C5	C3	C6	85.585	C5	C3	H9	122.506
C5	C4	C6	85.585	C5	C4	H10	122.506
C6	C3	H9	122.506	C6	C4	H10	122.506
H11	C5	H14	110.899	H12	C6	H13	110.899

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

using model chemistry: B3LYP/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	-0.057
2	C	-0.057
3	C	-0.117
4	C	-0.117
5	C	-0.152
6	C	-0.152
7	H	0.082
8	H	0.082
9	H	0.066
10	H	0.066
11	H	0.091
12	H	0.091
13	H	0.088
14	H	0.088

<r²>	120.606
(<r²>)^1/2	10.982

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

using model chemistry: B3LYP/6-31G**

States and conformations

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