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	hartrees
Energy at 0K	-233.067686
Energy at 298.15K	-233.076982
Nuclear repulsion energy	230.067995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3152	10.84
2	A₁	3057	3025	16.21
3	A₁	3056	3024	30.48
4	A₁	2982	2951	40.23
5	A₁	1580	1564	1.24
6	A₁	1456	1441	0.11
7	A₁	1229	1216	1.87
8	A₁	1113	1102	1.02
9	A₁	1029	1018	0.17
10	A₁	975	964	0.02
11	A₁	939	929	0.00
12	A₁	827	818	1.29
13	A₁	506	501	0.51
14	A₂	1177	1165	0.00
15	A₂	1069	1058	0.00
16	A₂	1032	1022	0.00
17	A₂	867	858	0.00
18	A₂	831	823	0.00
19	A₂	520	514	0.00
20	B₁	3051	3020	31.80
21	B₁	2973	2942	58.58
22	B₁	1421	1406	0.66
23	B₁	1194	1181	1.36
24	B₁	969	959	2.05
25	B₁	814	805	2.30
26	B₁	669	662	33.38
27	B₁	433	429	4.99
28	B₂	3157	3124	5.61
29	B₂	3055	3023	83.51
30	B₂	1288	1275	12.12
31	B₂	1208	1195	1.42
32	B₂	1182	1170	6.62
33	B₂	1071	1060	3.56
34	B₂	894	885	0.44
35	B₂	836	828	6.32
36	B₂	713	705	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	1.217
C2	0.000	-0.673	1.217
C3	0.000	-1.023	-0.280
C4	0.000	1.023	-0.280
C5	1.067	0.000	-0.810
C6	-1.067	0.000	-0.810
H7	0.000	1.379	2.045
H8	0.000	-1.379	2.045
H9	0.000	-2.081	-0.575
H10	0.000	2.081	-0.575
H11	2.055	0.000	-0.322
H12	-2.055	0.000	-0.322
H13	-1.164	0.000	-1.909
H14	1.164	0.000	-1.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3454	2.2623	1.5378	2.3870	2.3870	1.0889	2.2129	3.2854	2.2792	2.6539	2.6539	3.4027	3.4027
C2	1.3454		1.5378	2.2623	2.3870	2.3870	2.2129	1.0889	2.2792	3.2854	2.6539	2.6539	3.4027	3.4027
C3	2.2623	1.5378		2.0464	1.5703	1.5703	3.3438	2.3529	1.0981	3.1182	2.2958	2.2958	2.2482	2.2482
C4	1.5378	2.2623	2.0464		1.5703	1.5703	2.3529	3.3438	3.1182	1.0981	2.2958	2.2958	2.2482	2.2482
C5	2.3870	2.3870	1.5703	1.5703		2.1346	3.3453	3.3453	2.3505	2.3505	1.1011	3.1598	2.4878	1.1037
C6	2.3870	2.3870	1.5703	1.5703	2.1346		3.3453	3.3453	2.3505	2.3505	3.1598	1.1011	1.1037	2.4878
H7	1.0889	2.2129	3.3438	2.3529	3.3453	3.3453		2.7585	4.3405	2.7128	3.4249	3.4249	4.3467	4.3467
H8	2.2129	1.0889	2.3529	3.3438	3.3453	3.3453	2.7585		2.7128	4.3405	3.4249	3.4249	4.3467	4.3467
H9	3.2854	2.2792	1.0981	3.1182	2.3505	2.3505	4.3405	2.7128		4.1620	2.9354	2.9354	2.7323	2.7323
H10	2.2792	3.2854	3.1182	1.0981	2.3505	2.3505	2.7128	4.3405	4.1620		2.9354	2.9354	2.7323	2.7323
H11	2.6539	2.6539	2.2958	2.2958	1.1011	3.1598	3.4249	3.4249	2.9354	2.9354		4.1095	3.5889	1.8194
H12	2.6539	2.6539	2.2958	2.2958	3.1598	1.1011	3.4249	3.4249	2.9354	2.9354	4.1095		1.8194	3.5889
H13	3.4027	3.4027	2.2482	2.2482	2.4878	1.1037	4.3467	4.3467	2.7323	2.7323	3.5889	1.8194		2.3288
H14	3.4027	3.4027	2.2482	2.2482	1.1037	2.4878	4.3467	4.3467	2.7323	2.7323	1.8194	3.5889	2.3288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.175	C1	C2	H8	130.457
C1	C4	C5	100.341	C1	C4	C6	100.341
C1	C4	H10	118.743	C2	C1	C4	103.175
C2	C1	H7	130.457	C2	C3	C5	100.341
C2	C3	C6	100.341	C2	C3	H9	118.743
C3	C2	H8	126.367	C3	C5	C4	81.322
C3	C5	H11	117.415	C3	C5	H14	113.289
C3	C6	C4	81.322	C3	C6	H12	117.415
C3	C6	H13	113.289	C4	C1	H7	126.367
C4	C5	H11	117.415	C4	C5	H14	113.289
C4	C6	H12	117.415	C4	C6	H13	113.289
C5	C3	C6	85.635	C5	C3	H9	122.498
C5	C4	C6	85.635	C5	C4	H10	122.498
C6	C3	H9	122.498	C6	C4	H10	122.498
H11	C5	H14	111.217	H12	C6	H13	111.217

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.078
2	C	-0.078
3	C	-0.078
4	C	-0.078
5	C	-0.217
6	C	-0.217
7	H	0.101
8	H	0.101
9	H	0.067
10	H	0.067
11	H	0.103
12	H	0.103
13	H	0.102
14	H	0.102

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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