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	hartrees
Energy at 0K	-233.240771
Energy at 298.15K	-233.250010
Nuclear repulsion energy	228.331557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3162	13.93
2	A₁	3030	3035	22.33
3	A₁	3028	3033	40.97
4	A₁	2961	2966	43.52
5	A₁	1562	1565	1.82
6	A₁	1443	1445	0.02
7	A₁	1216	1218	1.06
8	A₁	1097	1099	0.93
9	A₁	1022	1024	0.15
10	A₁	955	956	0.01
11	A₁	910	911	0.00
12	A₁	824	826	1.31
13	A₁	509	510	0.43
14	A₂	1173	1175	0.00
15	A₂	1056	1058	0.00
16	A₂	1016	1017	0.00
17	A₂	867	868	0.00
18	A₂	795	796	0.00
19	A₂	517	517	0.00
20	B₁	3023	3028	36.52
21	B₁	2951	2955	67.95
22	B₁	1410	1412	0.35
23	B₁	1177	1179	0.65
24	B₁	962	964	1.73
25	B₁	783	785	3.29
26	B₁	662	663	30.78
27	B₁	436	437	5.08
28	B₂	3130	3135	8.00
29	B₂	3028	3033	98.08
30	B₂	1277	1279	9.88
31	B₂	1201	1203	0.58
32	B₂	1169	1171	5.85
33	B₂	1060	1062	3.05
34	B₂	870	871	0.57
35	B₂	814	816	5.15
36	B₂	699	700	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.677	1.225
C2	0.000	-0.677	1.225
C3	0.000	-1.032	-0.282
C4	0.000	1.032	-0.282
C5	1.076	0.000	-0.817
C6	-1.076	0.000	-0.817
H7	0.000	1.383	2.063
H8	0.000	-1.383	2.063
H9	0.000	-2.097	-0.576
H10	0.000	2.097	-0.576
H11	2.070	0.000	-0.328
H12	-2.070	0.000	-0.328
H13	-1.175	0.000	-1.922
H14	1.175	0.000	-1.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3534	2.2787	1.5486	2.4055	2.4055	1.0961	2.2239	3.3077	2.2943	2.6747	2.6747	3.4269	3.4269
C2	1.3534		1.5486	2.2787	2.4055	2.4055	2.2239	1.0961	2.2943	3.3077	2.6747	2.6747	3.4269	3.4269
C3	2.2787	1.5486		2.0646	1.5843	1.5843	3.3668	2.3714	1.1049	3.1434	2.3135	2.3135	2.2663	2.2663
C4	1.5486	2.2787	2.0646		1.5843	1.5843	2.3714	3.3668	3.1434	1.1049	2.3135	2.3135	2.2663	2.2663
C5	2.4055	2.4055	1.5843	1.5843		2.1523	3.3715	3.3715	2.3695	2.3695	1.1076	3.1838	2.5079	1.1094
C6	2.4055	2.4055	1.5843	1.5843	2.1523		3.3715	3.3715	2.3695	2.3695	3.1838	1.1076	1.1094	2.5079
H7	1.0961	2.2239	3.3668	2.3714	3.3715	3.3715		2.7666	4.3683	2.7345	3.4518	3.4518	4.3791	4.3791
H8	2.2239	1.0961	2.3714	3.3668	3.3715	3.3715	2.7666		2.7345	4.3683	3.4518	3.4518	4.3791	4.3791
H9	3.3077	2.2943	1.1049	3.1434	2.3695	2.3695	4.3683	2.7345		4.1946	2.9571	2.9571	2.7550	2.7550
H10	2.2943	3.3077	3.1434	1.1049	2.3695	2.3695	2.7345	4.3683	4.1946		2.9571	2.9571	2.7550	2.7550
H11	2.6747	2.6747	2.3135	2.3135	1.1076	3.1838	3.4518	3.4518	2.9571	2.9571		4.1397	3.6154	1.8281
H12	2.6747	2.6747	2.3135	2.3135	3.1838	1.1076	3.4518	3.4518	2.9571	2.9571	4.1397		1.8281	3.6154
H13	3.4269	3.4269	2.2663	2.2663	2.5079	1.1094	4.3791	4.3791	2.7550	2.7550	3.6154	1.8281		2.3503
H14	3.4269	3.4269	2.2663	2.2663	1.1094	2.5079	4.3791	4.3791	2.7550	2.7550	1.8281	3.6154	2.3503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.275	C1	C2	H8	130.136
C1	C4	C5	100.311	C1	C4	C6	100.311
C1	C4	H10	118.725	C2	C1	C4	103.275
C2	C1	H7	130.136	C2	C3	C5	100.311
C2	C3	C6	100.311	C2	C3	H9	118.725
C3	C2	H8	126.590	C3	C5	C4	81.325
C3	C5	H11	117.408	C3	C5	H14	113.385
C3	C6	C4	81.325	C3	C6	H12	117.408
C3	C6	H13	113.385	C4	C1	H7	126.590
C4	C5	H11	117.408	C4	C5	H14	113.385
C4	C6	H12	117.408	C4	C6	H13	113.385
C5	C3	C6	85.574	C5	C3	H9	122.555
C5	C4	C6	85.574	C5	C4	H10	122.555
C6	C3	H9	122.555	C6	C4	H10	122.555
H11	C5	H14	111.090	H12	C6	H13	111.090

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

using model chemistry: BLYP/cc-pVDZ

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	0.055
2	C	0.055
3	C	-0.017
4	C	-0.017
5	C	0.133
6	C	0.133
7	H	-0.060
8	H	-0.060
9	H	-0.073
10	H	-0.073
11	H	-0.021
12	H	-0.021
13	H	-0.018
14	H	-0.018

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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