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	hartrees
Energy at 0K	-233.061262
Energy at 298.15K	-233.070557
Nuclear repulsion energy	229.931644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3146	11.86
2	A₁	3064	3022	16.08
3	A₁	3063	3021	33.26
4	A₁	2990	2949	41.83
5	A₁	1590	1568	1.08
6	A₁	1473	1453	0.10
7	A₁	1238	1221	1.80
8	A₁	1115	1099	1.19
9	A₁	1035	1021	0.14
10	A₁	976	963	0.05
11	A₁	940	927	0.00
12	A₁	829	818	1.14
13	A₁	513	506	0.52
14	A₂	1187	1171	0.00
15	A₂	1078	1064	0.00
16	A₂	1037	1023	0.00
17	A₂	860	848	0.00
18	A₂	833	822	0.00
19	A₂	521	514	0.00
20	B₁	3058	3016	34.76
21	B₁	2981	2940	58.36
22	B₁	1439	1419	0.36
23	B₁	1201	1184	1.61
24	B₁	978	965	2.42
25	B₁	814	803	2.37
26	B₁	659	650	36.38
27	B₁	434	428	6.09
28	B₂	3163	3120	6.14
29	B₂	3062	3020	84.84
30	B₂	1297	1279	12.11
31	B₂	1218	1201	0.96
32	B₂	1191	1175	8.15
33	B₂	1077	1063	3.70
34	B₂	897	885	0.30
35	B₂	838	826	6.19
36	B₂	713	703	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	1.218
C2	0.000	-0.674	1.218
C3	0.000	-1.023	-0.281
C4	0.000	1.023	-0.281
C5	1.067	0.000	-0.810
C6	-1.067	0.000	-0.810
H7	0.000	1.380	2.049
H8	0.000	-1.380	2.049
H9	0.000	-2.082	-0.577
H10	0.000	2.082	-0.577
H11	2.056	0.000	-0.324
H12	-2.056	0.000	-0.324
H13	-1.165	0.000	-1.910
H14	1.165	0.000	-1.910

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3485	2.2642	1.5384	2.3883	2.3883	1.0905	2.2159	3.2891	2.2809	2.6567	2.6567	3.4051	3.4051
C2	1.3485		1.5384	2.2642	2.3883	2.3883	2.2159	1.0905	2.2809	3.2891	2.6567	2.6567	3.4051	3.4051
C3	2.2642	1.5384		2.0466	1.5702	1.5702	3.3470	2.3570	1.0996	3.1196	2.2970	2.2970	2.2494	2.2494
C4	1.5384	2.2642	2.0466		1.5702	1.5702	2.3570	3.3470	3.1196	1.0996	2.2970	2.2970	2.2494	2.2494
C5	2.3883	2.3883	1.5702	1.5702		2.1338	3.3492	3.3492	2.3513	2.3513	1.1021	3.1605	2.4884	1.1045
C6	2.3883	2.3883	1.5702	1.5702	2.1338		3.3492	3.3492	2.3513	2.3513	3.1605	1.1021	1.1045	2.4884
H7	1.0905	2.2159	3.3470	2.3570	3.3492	3.3492		2.7593	4.3452	2.7185	3.4297	3.4297	4.3518	4.3518
H8	2.2159	1.0905	2.3570	3.3470	3.3492	3.3492	2.7593		2.7185	4.3452	3.4297	3.4297	4.3518	4.3518
H9	3.2891	2.2809	1.0996	3.1196	2.3513	2.3513	4.3452	2.7185		4.1645	2.9372	2.9372	2.7333	2.7333
H10	2.2809	3.2891	3.1196	1.0996	2.3513	2.3513	2.7185	4.3452	4.1645		2.9372	2.9372	2.7333	2.7333
H11	2.6567	2.6567	2.2970	2.2970	1.1021	3.1605	3.4297	3.4297	2.9372	2.9372		4.1120	3.5905	1.8193
H12	2.6567	2.6567	2.2970	2.2970	3.1605	1.1021	3.4297	3.4297	2.9372	2.9372	4.1120		1.8193	3.5905
H13	3.4051	3.4051	2.2494	2.2494	2.4884	1.1045	4.3518	4.3518	2.7333	2.7333	3.5905	1.8193		2.3303
H14	3.4051	3.4051	2.2494	2.2494	1.1045	2.4884	4.3518	4.3518	2.7333	2.7333	1.8193	3.5905	2.3303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.114	C1	C2	H8	130.303
C1	C4	C5	100.397	C1	C4	C6	100.397
C1	C4	H10	118.738	C2	C1	C4	103.114
C2	C1	H7	130.303	C2	C3	C5	100.397
C2	C3	C6	100.397	C2	C3	H9	118.738
C3	C2	H8	126.584	C3	C5	C4	81.337
C3	C5	H11	117.459	C3	C5	H14	113.342
C3	C6	C4	81.337	C3	C6	H12	117.459
C3	C6	H13	113.342	C4	C1	H7	126.584
C4	C5	H11	117.459	C4	C5	H14	113.342
C4	C6	H12	117.459	C4	C6	H13	113.342
C5	C3	C6	85.602	C5	C3	H9	122.466
C5	C4	C6	85.602	C5	C4	H10	122.466
C6	C3	H9	122.466	C6	C4	H10	122.466
H11	C5	H14	111.069	H12	C6	H13	111.069

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

using model chemistry: PBEPBE/6-31G**

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	-0.059
2	C	-0.059
3	C	-0.152
4	C	-0.152
5	C	-0.177
6	C	-0.177
7	H	0.093
8	H	0.093
9	H	0.081
10	H	0.081
11	H	0.109
12	H	0.109
13	H	0.105
14	H	0.105

<r²>	121.076
(<r²>)^1/2	11.003

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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