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	hartrees
Energy at 0K	-233.442123
Energy at 298.15K	-233.451591
Nuclear repulsion energy	231.134561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3125	8.57
2	A₁	3108	3006	13.73
3	A₁	3104	3001	42.22
4	A₁	3042	2941	43.57
5	A₁	1613	1560	5.02
6	A₁	1517	1467	0.11
7	A₁	1269	1227	3.06
8	A₁	1141	1103	1.57
9	A₁	1067	1032	0.00
10	A₁	992	960	0.00
11	A₁	943	911	0.02
12	A₁	851	823	2.55
13	A₁	530	512	0.34
14	A₂	1231	1190	0.00
15	A₂	1104	1068	0.00
16	A₂	1066	1031	0.00
17	A₂	931	900	0.00
18	A₂	829	801	0.00
19	A₂	537	520	0.00
20	B₁	3099	2996	31.66
21	B₁	3031	2931	64.24
22	B₁	1485	1436	2.52
23	B₁	1226	1186	1.92
24	B₁	1007	974	2.03
25	B₁	816	789	6.43
26	B₁	691	668	48.03
27	B₁	451	436	9.76
28	B₂	3207	3101	5.53
29	B₂	3106	3004	89.02
30	B₂	1332	1288	16.53
31	B₂	1262	1221	0.06
32	B₂	1218	1178	11.60
33	B₂	1106	1069	4.11
34	B₂	906	876	0.70
35	B₂	844	816	7.36
36	B₂	729	705	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	1.213
C2	0.000	-0.667	1.213
C3	0.000	-1.021	-0.279
C4	0.000	1.021	-0.279
C5	1.064	0.000	-0.808
C6	-1.064	0.000	-0.808
H7	0.000	1.361	2.038
H8	0.000	-1.361	2.038
H9	0.000	-2.069	-0.568
H10	0.000	2.069	-0.568
H11	2.042	0.000	-0.329
H12	-2.042	0.000	-0.329
H13	-1.159	0.000	-1.896
H14	1.159	0.000	-1.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3334	2.2522	1.5328	2.3795	2.3795	1.0786	2.1893	3.2640	2.2664	2.6445	2.6445	3.3837	3.3837
C2	1.3334		1.5328	2.2522	2.3795	2.3795	2.1893	1.0786	2.2664	3.2640	2.6445	2.6445	3.3837	3.3837
C3	2.2522	1.5328		2.0421	1.5670	1.5670	3.3229	2.3415	1.0869	3.1034	2.2839	2.2839	2.2362	2.2362
C4	1.5328	2.2522	2.0421		1.5670	1.5670	2.3415	3.3229	3.1034	1.0869	2.2839	2.2839	2.2362	2.2362
C5	2.3795	2.3795	1.5670	1.5670		2.1281	3.3298	3.3298	2.3388	2.3388	1.0893	3.1431	2.4747	1.0912
C6	2.3795	2.3795	1.5670	1.5670	2.1281		3.3298	3.3298	2.3388	2.3388	3.1431	1.0893	1.0912	2.4747
H7	1.0786	2.1893	3.3229	2.3415	3.3298	3.3298		2.7221	4.3076	2.7004	3.4100	3.4100	4.3208	4.3208
H8	2.1893	1.0786	2.3415	3.3229	3.3298	3.3298	2.7221		2.7004	4.3076	3.4100	3.4100	4.3208	4.3208
H9	3.2640	2.2664	1.0869	3.1034	2.3388	2.3388	4.3076	2.7004		4.1376	2.9168	2.9168	2.7177	2.7177
H10	2.2664	3.2640	3.1034	1.0869	2.3388	2.3388	2.7004	4.3076	4.1376		2.9168	2.9168	2.7177	2.7177
H11	2.6445	2.6445	2.2839	2.2839	1.0893	3.1431	3.4100	3.4100	2.9168	2.9168		4.0846	3.5639	1.7981
H12	2.6445	2.6445	2.2839	2.2839	3.1431	1.0893	3.4100	3.4100	2.9168	2.9168	4.0846		1.7981	3.5639
H13	3.3837	3.3837	2.2362	2.2362	2.4747	1.0912	4.3208	4.3208	2.7177	2.7177	3.5639	1.7981		2.3181
H14	3.3837	3.3837	2.2362	2.2362	1.0912	2.4747	4.3208	4.3208	2.7177	2.7177	1.7981	3.5639	2.3181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.366	C1	C2	H8	130.073
C1	C4	C5	100.275	C1	C4	C6	100.275
C1	C4	H10	118.805	C2	C1	C4	103.366
C2	C1	H7	130.073	C2	C3	C5	100.275
C2	C3	C6	100.275	C2	C3	H9	118.805
C3	C2	H8	126.561	C3	C5	C4	81.323
C3	C5	H11	117.457	C3	C5	H14	113.327
C3	C6	C4	81.323	C3	C6	H12	117.457
C3	C6	H13	113.327	C4	C1	H7	126.561
C4	C5	H11	117.457	C4	C5	H14	113.327
C4	C6	H12	117.457	C4	C6	H13	113.327
C5	C3	C6	85.536	C5	C3	H9	122.551
C5	C4	C6	85.536	C5	C4	H10	122.551
C6	C3	H9	122.551	C6	C4	H10	122.551
H11	C5	H14	111.101	H12	C6	H13	111.101

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.091
2	C	-0.091
3	C	-0.055
4	C	-0.055
5	C	-0.383
6	C	-0.383
7	H	0.152
8	H	0.152
9	H	0.105
10	H	0.105
11	H	0.127
12	H	0.127
13	H	0.144
14	H	0.144

<r²>	120.737
(<r²>)^1/2	10.988

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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