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	hartrees
Energy at 0K	-233.289223
Energy at 298.15K	-233.298571
HF Energy	-233.289223
Nuclear repulsion energy	230.577745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3136	13.30
2	A₁	3067	3020	17.78
3	A₁	3061	3015	49.64
4	A₁	2996	2950	49.33
5	A₁	1571	1547	4.95
6	A₁	1484	1461	0.02
7	A₁	1235	1216	3.01
8	A₁	1114	1097	1.38
9	A₁	1042	1026	0.01
10	A₁	968	954	0.01
11	A₁	924	910	0.00
12	A₁	834	822	2.31
13	A₁	521	513	0.36
14	A₂	1194	1176	0.00
15	A₂	1072	1056	0.00
16	A₂	1040	1024	0.00
17	A₂	887	873	0.00
18	A₂	812	800	0.00
19	A₂	525	517	0.00
20	B₁	3056	3010	36.18
21	B₁	2985	2940	81.04
22	B₁	1451	1428	1.75
23	B₁	1193	1175	2.20
24	B₁	984	969	1.71
25	B₁	798	786	4.93
26	B₁	664	654	45.75
27	B₁	438	431	10.19
28	B₂	3159	3111	9.41
29	B₂	3064	3018	103.82
30	B₂	1295	1275	15.53
31	B₂	1226	1207	0.27
32	B₂	1184	1166	10.91
33	B₂	1081	1065	3.96
34	B₂	890	876	0.54
35	B₂	826	814	7.06
36	B₂	719	708	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	1.216
C2	0.000	-0.670	1.216
C3	0.000	-1.023	-0.279
C4	0.000	1.023	-0.279
C5	1.065	0.000	-0.810
C6	-1.065	0.000	-0.810
H7	0.000	1.369	2.043
H8	0.000	-1.369	2.043
H9	0.000	-2.074	-0.571
H10	0.000	2.074	-0.571
H11	2.046	0.000	-0.327
H12	-2.046	0.000	-0.327
H13	-1.160	0.000	-1.902
H14	1.160	0.000	-1.902

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3409	2.2585	1.5357	2.3852	2.3852	1.0825	2.2007	3.2744	2.2718	2.6482	2.6482	3.3928	3.3928
C2	1.3409		1.5357	2.2585	2.3852	2.3852	2.2007	1.0825	2.2718	3.2744	2.6482	2.6482	3.3928	3.3928
C3	2.2585	1.5357		2.0454	1.5694	1.5694	3.3332	2.3474	1.0907	3.1100	2.2876	2.2876	2.2412	2.2412
C4	1.5357	2.2585	2.0454		1.5694	1.5694	2.3474	3.3332	3.1100	1.0907	2.2876	2.2876	2.2412	2.2412
C5	2.3852	2.3852	1.5694	1.5694		2.1305	3.3389	3.3389	2.3435	2.3435	1.0934	3.1484	2.4780	1.0952
C6	2.3852	2.3852	1.5694	1.5694	2.1305		3.3389	3.3389	2.3435	2.3435	3.1484	1.0934	1.0952	2.4780
H7	1.0825	2.2007	3.3332	2.3474	3.3389	3.3389		2.7379	4.3223	2.7069	3.4165	3.4165	4.3331	4.3331
H8	2.2007	1.0825	2.3474	3.3332	3.3389	3.3389	2.7379		2.7069	4.3223	3.4165	3.4165	4.3331	4.3331
H9	3.2744	2.2718	1.0907	3.1100	2.3435	2.3435	4.3223	2.7069		4.1472	2.9231	2.9231	2.7230	2.7230
H10	2.2718	3.2744	3.1100	1.0907	2.3435	2.3435	2.7069	4.3223	4.1472		2.9231	2.9231	2.7230	2.7230
H11	2.6482	2.6482	2.2876	2.2876	1.0934	3.1484	3.4165	3.4165	2.9231	2.9231		4.0915	3.5714	1.8071
H12	2.6482	2.6482	2.2876	2.2876	3.1484	1.0934	3.4165	3.4165	2.9231	2.9231	4.0915		1.8071	3.5714
H13	3.3928	3.3928	2.2412	2.2412	2.4780	1.0952	4.3331	4.3331	2.7230	2.7230	3.5714	1.8071		2.3192
H14	3.3928	3.3928	2.2412	2.2412	1.0952	2.4780	4.3331	4.3331	2.7230	2.7230	1.8071	3.5714	2.3192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.260	C1	C2	H8	130.187
C1	C4	C5	100.373	C1	C4	C6	100.373
C1	C4	H10	118.784	C2	C1	C4	103.260
C2	C1	H7	130.187	C2	C3	C5	100.373
C2	C3	C6	100.373	C2	C3	H9	118.784
C3	C2	H8	126.553	C3	C5	C4	81.333
C3	C5	H11	117.317	C3	C5	H14	113.314
C3	C6	C4	81.333	C3	C6	H12	117.317
C3	C6	H13	113.314	C4	C1	H7	126.553
C4	C5	H11	117.317	C4	C5	H14	113.314
C4	C6	H12	117.317	C4	C6	H13	113.314
C5	C3	C6	85.496	C5	C3	H9	122.498
C5	C4	C6	85.496	C5	C4	H10	122.498
C6	C3	H9	122.498	C6	C4	H10	122.498
H11	C5	H14	111.319	H12	C6	H13	111.319

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

using model chemistry: B97D3/aug-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	-0.461
2	C	-0.461
3	C	-0.028
4	C	-0.028
5	C	-0.504
6	C	-0.504
7	H	0.301
8	H	0.301
9	H	0.368
10	H	0.368
11	H	0.286
12	H	0.286
13	H	0.037
14	H	0.037

<r²>	121.131
(<r²>)^1/2	11.006

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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