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	hartrees
Energy at 0K	-233.128572
Energy at 298.15K	-233.137885
Nuclear repulsion energy	230.495961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3147	9.91
2	A₁	3046	3025	15.37
3	A₁	3043	3022	37.86
4	A₁	2977	2957	41.89
5	A₁	1572	1561	2.43
6	A₁	1456	1446	0.27
7	A₁	1224	1215	3.64
8	A₁	1108	1100	1.41
9	A₁	1028	1021	0.06
10	A₁	969	962	0.13
11	A₁	931	925	0.00
12	A₁	827	821	1.85
13	A₁	509	506	0.38
14	A₂	1182	1174	0.00
15	A₂	1066	1058	0.00
16	A₂	1032	1025	0.00
17	A₂	879	873	0.00
18	A₂	823	818	0.00
19	A₂	521	518	0.00
20	B₁	3039	3018	31.21
21	B₁	2968	2947	66.95
22	B₁	1423	1413	2.48
23	B₁	1186	1178	2.86
24	B₁	970	963	2.06
25	B₁	805	800	3.67
26	B₁	660	656	43.69
27	B₁	432	429	7.97
28	B₂	3143	3121	6.21
29	B₂	3045	3024	86.55
30	B₂	1284	1275	15.77
31	B₂	1212	1203	0.38
32	B₂	1175	1167	10.99
33	B₂	1069	1062	3.81
34	B₂	887	881	0.53
35	B₂	831	826	7.70
36	B₂	713	708	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	1.214
C2	0.000	-0.671	1.214
C3	0.000	-1.022	-0.279
C4	0.000	1.022	-0.279
C5	1.065	0.000	-0.809
C6	-1.065	0.000	-0.809
H7	0.000	1.373	2.045
H8	0.000	-1.373	2.045
H9	0.000	-2.078	-0.573
H10	0.000	2.078	-0.573
H11	2.050	0.000	-0.324
H12	-2.050	0.000	-0.324
H13	-1.158	0.000	-1.905
H14	1.158	0.000	-1.905

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3424	2.2581	1.5344	2.3827	2.3827	1.0871	2.2064	3.2789	2.2742	2.6493	2.6493	3.3945	3.3945
C2	1.3424		1.5344	2.2581	2.3827	2.3827	2.2064	1.0871	2.2742	3.2789	2.6493	2.6493	3.3945	3.3945
C3	2.2581	1.5344		2.0447	1.5683	1.5683	3.3374	2.3502	1.0956	3.1141	2.2913	2.2913	2.2426	2.2426
C4	1.5344	2.2581	2.0447		1.5683	1.5683	2.3502	3.3374	3.1141	1.0956	2.2913	2.2913	2.2426	2.2426
C5	2.3827	2.3827	1.5683	1.5683		2.1299	3.3407	3.3407	2.3469	2.3469	1.0981	3.1526	2.4787	1.1003
C6	2.3827	2.3827	1.5683	1.5683	2.1299		3.3407	3.3407	2.3469	2.3469	3.1526	1.0981	1.1003	2.4787
H7	1.0871	2.2064	3.3374	2.3502	3.3407	3.3407		2.7461	4.3311	2.7104	3.4200	3.4200	4.3389	4.3389
H8	2.2064	1.0871	2.3502	3.3374	3.3407	3.3407	2.7461		2.7104	4.3311	3.4200	3.4200	4.3389	4.3389
H9	3.2789	2.2742	1.0956	3.1141	2.3469	2.3469	4.3311	2.7104		4.1559	2.9296	2.9296	2.7267	2.7267
H10	2.2742	3.2789	3.1141	1.0956	2.3469	2.3469	2.7104	4.3311	4.1559		2.9296	2.9296	2.7267	2.7267
H11	2.6493	2.6493	2.2913	2.2913	1.0981	3.1526	3.4200	3.4200	2.9296	2.9296		4.1002	3.5769	1.8156
H12	2.6493	2.6493	2.2913	2.2913	3.1526	1.0981	3.4200	3.4200	2.9296	2.9296	4.1002		1.8156	3.5769
H13	3.3945	3.3945	2.2426	2.2426	2.4787	1.1003	4.3389	4.3389	2.7267	2.7267	3.5769	1.8156		2.3164
H14	3.3945	3.3945	2.2426	2.2426	1.1003	2.4787	4.3389	4.3389	2.7267	2.7267	1.8156	3.5769	2.3164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.229	C1	C2	H8	130.213
C1	C4	C5	100.336	C1	C4	C6	100.336
C1	C4	H10	118.751	C2	C1	C4	103.229
C2	C1	H7	130.213	C2	C3	C5	100.336
C2	C3	C6	100.336	C2	C3	H9	118.751
C3	C2	H8	126.559	C3	C5	C4	81.368
C3	C5	H11	117.391	C3	C5	H14	113.197
C3	C6	C4	81.368	C3	C6	H12	117.391
C3	C6	H13	113.197	C4	C1	H7	126.559
C4	C5	H11	117.391	C4	C5	H14	113.197
C4	C6	H12	117.391	C4	C6	H13	113.197
C5	C3	C6	85.538	C5	C3	H9	122.532
C5	C4	C6	85.538	C5	C4	H10	122.532
C6	C3	H9	122.532	C6	C4	H10	122.532
H11	C5	H14	111.355	H12	C6	H13	111.355

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.145
2	C	-0.145
3	C	-0.026
4	C	-0.026
5	C	-0.105
6	C	-0.105
7	H	0.098
8	H	0.098
9	H	0.053
10	H	0.053
11	H	0.061
12	H	0.061
13	H	0.064
14	H	0.064

<r²>	121.118
(<r²>)^1/2	11.005

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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