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	hartrees
Energy at 0K	-233.325232
Energy at 298.15K	-233.334695
Nuclear repulsion energy	228.590099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3148	13.33
2	A₁	3167	3044	8.83
3	A₁	3161	3038	60.69
4	A₁	3075	2956	54.00
5	A₁	1599	1537	3.41
6	A₁	1528	1468	1.49
7	A₁	1274	1225	4.24
8	A₁	1141	1097	4.89
9	A₁	1069	1028	0.34
10	A₁	1000	961	1.29
11	A₁	958	921	0.35
12	A₁	858	824	2.44
13	A₁	532	511	0.80
14	A₂	1253	1204	0.00
15	A₂	1115	1072	0.00
16	A₂	1064	1023	0.00
17	A₂	943	907	0.00
18	A₂	840	807	0.00
19	A₂	538	517	0.00
20	B₁	3152	3030	38.18
21	B₁	3065	2946	67.58
22	B₁	1500	1442	3.86
23	B₁	1225	1178	1.79
24	B₁	1009	970	8.13
25	B₁	821	789	15.81
26	B₁	712	684	64.28
27	B₁	459	441	14.73
28	B₂	3241	3116	6.47
29	B₂	3158	3036	91.00
30	B₂	1331	1280	20.75
31	B₂	1268	1219	0.06
32	B₂	1229	1181	15.07
33	B₂	1108	1065	3.71
34	B₂	920	884	0.40
35	B₂	848	815	12.34
36	B₂	732	704	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.679	1.224
C2	0.000	-0.679	1.224
C3	0.000	-1.036	-0.282
C4	0.000	1.036	-0.282
C5	1.078	0.000	-0.816
C6	-1.078	0.000	-0.816
H7	0.000	1.376	2.053
H8	0.000	-1.376	2.053
H9	0.000	-2.087	-0.574
H10	0.000	2.087	-0.574
H11	2.057	0.000	-0.329
H12	-2.057	0.000	-0.329
H13	-1.178	0.000	-1.909
H14	1.178	0.000	-1.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3576	2.2823	1.5478	2.4056	2.4056	1.0832	2.2158	3.2988	2.2840	2.6656	2.6656	3.4157	3.4157
C2	1.3576		1.5478	2.2823	2.4056	2.4056	2.2158	1.0832	2.2840	3.2988	2.6656	2.6656	3.4157	3.4157
C3	2.2823	1.5478		2.0722	1.5877	1.5877	3.3571	2.3594	1.0904	3.1363	2.3037	2.3037	2.2606	2.2606
C4	1.5478	2.2823	2.0722		1.5877	1.5877	2.3594	3.3571	3.1363	1.0904	2.3037	2.3037	2.2606	2.2606
C5	2.4056	2.4056	1.5877	1.5877		2.1553	3.3600	3.3600	2.3608	2.3608	1.0940	3.1723	2.5065	1.0973
C6	2.4056	2.4056	1.5877	1.5877	2.1553		3.3600	3.3600	2.3608	2.3608	3.1723	1.0940	1.0973	2.5065
H7	1.0832	2.2158	3.3571	2.3594	3.3600	3.3600		2.7523	4.3467	2.7218	3.4352	3.4352	4.3568	4.3568
H8	2.2158	1.0832	2.3594	3.3571	3.3600	3.3600	2.7523		2.7218	4.3467	3.4352	3.4352	4.3568	4.3568
H9	3.2988	2.2840	1.0904	3.1363	2.3608	2.3608	4.3467	2.7218		4.1730	2.9403	2.9403	2.7429	2.7429
H10	2.2840	3.2988	3.1363	1.0904	2.3608	2.3608	2.7218	4.3467	4.1730		2.9403	2.9403	2.7429	2.7429
H11	2.6656	2.6656	2.3037	2.3037	1.0940	3.1723	3.4352	3.4352	2.9403	2.9403		4.1141	3.6004	1.8080
H12	2.6656	2.6656	2.3037	2.3037	3.1723	1.0940	3.4352	3.4352	2.9403	2.9403	4.1141		1.8080	3.6004
H13	3.4157	3.4157	2.2606	2.2606	2.5065	1.0973	4.3568	4.3568	2.7429	2.7429	3.6004	1.8080		2.3563
H14	3.4157	3.4157	2.2606	2.2606	1.0973	2.5065	4.3568	4.3568	2.7429	2.7429	1.8080	3.6004	2.3563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.346	C1	C2	H8	130.076
C1	C4	C5	100.202	C1	C4	C6	100.202
C1	C4	H10	118.914	C2	C1	C4	103.346
C2	C1	H7	130.076	C2	C3	C5	100.202
C2	C3	C6	100.202	C2	C3	H9	118.914
C3	C2	H8	126.578	C3	C5	C4	81.472
C3	C5	H11	117.233	C3	C5	H14	113.428
C3	C6	C4	81.472	C3	C6	H12	117.233
C3	C6	H13	113.428	C4	C1	H7	126.578
C4	C5	H11	117.233	C4	C5	H14	113.428
C4	C6	H12	117.233	C4	C6	H13	113.428
C5	C3	C6	85.490	C5	C3	H9	122.564
C5	C4	C6	85.490	C5	C4	H10	122.564
C6	C3	H9	122.564	C6	C4	H10	122.564
H11	C5	H14	111.198	H12	C6	H13	111.198

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

using model chemistry: B3LYP/LANL2DZ

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	-0.229
2	C	-0.229
3	C	-0.219
4	C	-0.219
5	C	-0.453
6	C	-0.453
7	H	0.243
8	H	0.243
9	H	0.231
10	H	0.231
11	H	0.228
12	H	0.228
13	H	0.199
14	H	0.199

<r²>	122.269
(<r²>)^1/2	11.058

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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