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	hartrees
Energy at 0K	-233.296184
Energy at 298.15K	-233.305446
Nuclear repulsion energy	228.916910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3141	15.14
2	A₁	3032	3020	20.43
3	A₁	3029	3017	45.37
4	A₁	2967	2955	48.66
5	A₁	1554	1548	1.75
6	A₁	1474	1469	0.09
7	A₁	1221	1216	2.21
8	A₁	1103	1099	1.35
9	A₁	1034	1030	0.04
10	A₁	958	955	0.00
11	A₁	903	900	0.03
12	A₁	824	821	1.55
13	A₁	512	510	0.34
14	A₂	1185	1181	0.00
15	A₂	1064	1059	0.00
16	A₂	1032	1028	0.00
17	A₂	872	869	0.00
18	A₂	792	789	0.00
19	A₂	520	518	0.00
20	B₁	3023	3011	40.77
21	B₁	2956	2944	71.04
22	B₁	1444	1438	1.37
23	B₁	1180	1175	1.88
24	B₁	975	971	2.10
25	B₁	781	778	5.70
26	B₁	659	656	41.31
27	B₁	436	435	8.39
28	B₂	3127	3115	9.27
29	B₂	3030	3018	102.05
30	B₂	1282	1277	14.81
31	B₂	1216	1211	0.13
32	B₂	1174	1169	9.29
33	B₂	1072	1068	3.66
34	B₂	873	870	0.29
35	B₂	812	809	6.65
36	B₂	700	697	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	1.224
C2	0.000	-0.673	1.224
C3	0.000	-1.031	-0.281
C4	0.000	1.031	-0.281
C5	1.076	0.000	-0.816
C6	-1.076	0.000	-0.816
H7	0.000	1.375	2.055
H8	0.000	-1.375	2.055
H9	0.000	-2.087	-0.573
H10	0.000	2.087	-0.573
H11	2.060	0.000	-0.330
H12	-2.060	0.000	-0.330
H13	-1.174	0.000	-1.912
H14	1.174	0.000	-1.912

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3465	2.2742	1.5474	2.4030	2.4030	1.0871	2.2098	3.2942	2.2870	2.6672	2.6672	3.4160	3.4160
C2	1.3465		1.5474	2.2742	2.4030	2.4030	2.2098	1.0871	2.2870	3.2942	2.6672	2.6672	3.4160	3.4160
C3	2.2742	1.5474		2.0627	1.5834	1.5834	3.3535	2.3612	1.0957	3.1324	2.3044	2.3044	2.2588	2.2588
C4	1.5474	2.2742	2.0627		1.5834	1.5834	2.3612	3.3535	3.1324	1.0957	2.3044	2.3044	2.2588	2.2588
C5	2.4030	2.4030	1.5834	1.5834		2.1512	3.3602	3.3602	2.3608	2.3608	1.0981	3.1732	2.5022	1.1003
C6	2.4030	2.4030	1.5834	1.5834	2.1512		3.3602	3.3602	2.3608	2.3608	3.1732	1.0981	1.1003	2.5022
H7	1.0871	2.2098	3.3535	2.3612	3.3602	3.3602		2.7490	4.3465	2.7230	3.4384	3.4384	4.3597	4.3597
H8	2.2098	1.0871	2.3612	3.3535	3.3602	3.3602	2.7490		2.7230	4.3465	3.4384	3.4384	4.3597	4.3597
H9	3.2942	2.2870	1.0957	3.1324	2.3608	2.3608	4.3465	2.7230		4.1749	2.9429	2.9429	2.7439	2.7439
H10	2.2870	3.2942	3.1324	1.0957	2.3608	2.3608	2.7230	4.3465	4.1749		2.9429	2.9429	2.7439	2.7439
H11	2.6672	2.6672	2.3044	2.3044	1.0981	3.1732	3.4384	3.4384	2.9429	2.9429		4.1203	3.6003	1.8135
H12	2.6672	2.6672	2.3044	2.3044	3.1732	1.0981	3.4384	3.4384	2.9429	2.9429	4.1203		1.8135	3.6003
H13	3.4160	3.4160	2.2588	2.2588	2.5022	1.1003	4.3597	4.3597	2.7439	2.7439	3.6003	1.8135		2.3477
H14	3.4160	3.4160	2.2588	2.2588	1.1003	2.5022	4.3597	4.3597	2.7439	2.7439	1.8135	3.6003	2.3477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.380	C1	C2	H8	130.170
C1	C4	C5	100.260	C1	C4	C6	100.260
C1	C4	H10	118.830	C2	C1	C4	103.380
C2	C1	H7	130.170	C2	C3	C5	100.260
C2	C3	C6	100.260	C2	C3	H9	118.830
C3	C2	H8	126.449	C3	C5	C4	81.289
C3	C5	H11	117.349	C3	C5	H14	113.412
C3	C6	C4	81.289	C3	C6	H12	117.349
C3	C6	H13	113.412	C4	C1	H7	126.449
C4	C5	H11	117.349	C4	C5	H14	113.412
C4	C6	H12	117.349	C4	C6	H13	113.412
C5	C3	C6	85.580	C5	C3	H9	122.533
C5	C4	C6	85.580	C5	C4	H10	122.533
C6	C3	H9	122.533	C6	C4	H10	122.533
H11	C5	H14	111.159	H12	C6	H13	111.159

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

using model chemistry: BLYP/6-311G**

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	-0.075
2	C	-0.075
3	C	-0.148
4	C	-0.148
5	C	-0.143
6	C	-0.143
7	H	0.079
8	H	0.079
9	H	0.086
10	H	0.086
11	H	0.100
12	H	0.100
13	H	0.101
14	H	0.101

<r²>	122.635
(<r²>)^1/2	11.074

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

using model chemistry: BLYP/6-311G**

States and conformations

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