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	hartrees
Energy at 0K	-37.494194
Energy at 298.15K	-37.504026
Nuclear repulsion energy	121.043058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3426	3077	18.99
2	A₁	3308	2971	101.93
3	A₁	3303	2966	15.26
4	A₁	3243	2912	66.54
5	A₁	1771	1591	8.04
6	A₁	1662	1493	0.02
7	A₁	1411	1267	0.14
8	A₁	1232	1106	1.48
9	A₁	1153	1035	0.04
10	A₁	1071	962	0.00
11	A₁	1028	923	0.46
12	A₁	916	822	2.48
13	A₁	569	511	0.16
14	A₂	1351	1213	0.00
15	A₂	1242	1115	0.00
16	A₂	1156	1038	0.00
17	A₂	1025	920	0.00
18	A₂	920	826	0.00
19	A₂	569	511	0.00
20	B₁	3300	2963	48.75
21	B₁	3230	2900	91.87
22	B₁	1626	1460	0.00
23	B₁	1365	1226	0.00
24	B₁	1086	975	6.61
25	B₁	898	806	11.93
26	B₁	781	701	64.26
27	B₁	495	444	11.88
28	B₂	3397	3050	12.47
29	B₂	3295	2959	141.58
30	B₂	1468	1318	13.58
31	B₂	1377	1236	9.67
32	B₂	1362	1223	0.29
33	B₂	1203	1080	5.14
34	B₂	988	887	0.22
35	B₂	918	824	10.34
36	B₂	783	703	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	1.233
C2	0.000	-0.672	1.233
C3	0.000	-1.023	-0.267
C4	0.000	1.023	-0.267
C5	1.064	0.000	-0.792
C6	-1.064	0.000	-0.792
H7	0.000	1.362	2.061
H8	0.000	-1.362	2.061
H9	0.000	-2.070	-0.556
H10	0.000	2.070	-0.556
H11	2.045	0.000	-0.321
H12	-2.045	0.000	-0.321
H13	-1.159	0.000	-1.880
H14	1.159	0.000	-1.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3430	2.2625	1.5400	2.3838	2.3838	1.0785	2.1958	3.2733	2.2703	2.6547	2.6547	3.3883	3.3883
C2	1.3430		1.5400	2.2625	2.3838	2.3838	2.1958	1.0785	2.2703	3.2733	2.6547	2.6547	3.3883	3.3883
C3	2.2625	1.5400		2.0456	1.5666	1.5666	3.3326	2.3525	1.0864	3.1063	2.2874	2.2874	2.2340	2.2340
C4	1.5400	2.2625	2.0456		1.5666	1.5666	2.3525	3.3326	3.1063	1.0864	2.2874	2.2874	2.2340	2.2340
C5	2.3838	2.3838	1.5666	1.5666		2.1281	3.3359	3.3359	2.3395	2.3395	1.0886	3.1449	2.4746	1.0919
C6	2.3838	2.3838	1.5666	1.5666	2.1281		3.3359	3.3359	2.3395	2.3395	3.1449	1.0886	1.0919	2.4746
H7	1.0785	2.1958	3.3326	2.3525	3.3359	3.3359		2.7239	4.3159	2.7110	3.4223	3.4223	4.3277	4.3277
H8	2.1958	1.0785	2.3525	3.3326	3.3359	3.3359	2.7239		2.7110	4.3159	3.4223	3.4223	4.3277	4.3277
H9	3.2733	2.2703	1.0864	3.1063	2.3395	2.3395	4.3159	2.7110		4.1401	2.9195	2.9195	2.7168	2.7168
H10	2.2703	3.2733	3.1063	1.0864	2.3395	2.3395	2.7110	4.3159	4.1401		2.9195	2.9195	2.7168	2.7168
H11	2.6547	2.6547	2.2874	2.2874	1.0886	3.1449	3.4223	3.4223	2.9195	2.9195		4.0907	3.5631	1.7935
H12	2.6547	2.6547	2.2874	2.2874	3.1449	1.0886	3.4223	3.4223	2.9195	2.9195	4.0907		1.7935	3.5631
H13	3.3883	3.3883	2.2340	2.2340	2.4746	1.0919	4.3277	4.3277	2.7168	2.7168	3.5631	1.7935		2.3173
H14	3.3883	3.3883	2.2340	2.2340	1.0919	2.4746	4.3277	4.3277	2.7168	2.7168	1.7935	3.5631	2.3173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.186	C1	C2	H8	129.807
C1	C4	C5	100.228	C1	C4	C6	100.228
C1	C4	H10	118.609	C2	C1	C4	103.186
C2	C1	H7	129.807	C2	C3	C5	100.228
C2	C3	C6	100.228	C2	C3	H9	118.609
C3	C2	H8	127.008	C3	C5	C4	81.516
C3	C5	H11	117.847	C3	C5	H14	113.136
C3	C6	C4	81.516	C3	C6	H12	117.847
C3	C6	H13	113.136	C4	C1	H7	127.008
C4	C5	H11	117.847	C4	C5	H14	113.136
C4	C6	H12	117.847	C4	C6	H13	113.136
C5	C3	C6	85.563	C5	C3	H9	122.695
C5	C4	C6	85.563	C5	C4	H10	122.695
C6	C3	H9	122.695	C6	C4	H10	122.695
H11	C5	H14	110.681	H12	C6	H13	110.681

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

using model chemistry: HF/CEP-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	-0.371
2	C	-0.371
3	C	0.011
4	C	0.011
5	C	-0.424
6	C	-0.424
7	H	0.289
8	H	0.289
9	H	0.221
10	H	0.221
11	H	0.166
12	H	0.166
13	H	0.108
14	H	0.108

<r²>	101.407
(<r²>)^1/2	10.070

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

using model chemistry: HF/CEP-31G*

States and conformations

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