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	hartrees
Energy at 0K	-38.570150
Energy at 298.15K	-38.579621
Nuclear repulsion energy	119.509104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3132	20.89
2	A₁	3102	3023	15.98
3	A₁	3097	3018	65.41
4	A₁	3013	2936	57.22
5	A₁	1572	1532	3.89
6	A₁	1518	1479	0.18
7	A₁	1261	1229	3.01
8	A₁	1133	1104	2.43
9	A₁	1062	1035	0.00
10	A₁	989	964	0.19
11	A₁	939	915	0.21
12	A₁	848	826	2.13
13	A₁	523	510	0.49
14	A₂	1236	1204	0.00
15	A₂	1103	1075	0.00
16	A₂	1059	1032	0.00
17	A₂	923	900	0.00
18	A₂	824	803	0.00
19	A₂	534	521	0.00
20	B₁	3089	3010	47.95
21	B₁	3001	2924	83.75
22	B₁	1492	1454	1.94
23	B₁	1214	1183	1.05
24	B₁	1001	975	4.44
25	B₁	809	789	15.28
26	B₁	706	688	57.09
27	B₁	452	441	9.70
28	B₂	3182	3100	12.91
29	B₂	3095	3017	119.98
30	B₂	1322	1288	16.41
31	B₂	1257	1225	0.00
32	B₂	1218	1187	10.55
33	B₂	1100	1072	3.97
34	B₂	906	883	0.51
35	B₂	835	814	8.50
36	B₂	723	704	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.681	1.246
C2	0.000	-0.681	1.246
C3	0.000	-1.041	-0.267
C4	0.000	1.041	-0.267
C5	1.083	0.000	-0.805
C6	-1.083	0.000	-0.805
H7	0.000	1.379	2.077
H8	0.000	-1.379	2.077
H9	0.000	-2.094	-0.558
H10	0.000	2.094	-0.558
H11	2.063	0.000	-0.316
H12	-2.063	0.000	-0.316
H13	-1.185	0.000	-1.899
H14	1.185	0.000	-1.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3612	2.2922	1.5559	2.4173	2.4173	1.0848	2.2203	3.3094	2.2916	2.6761	2.6761	3.4290	3.4290
C2	1.3612		1.5559	2.2922	2.4173	2.4173	2.2203	1.0848	2.2916	3.3094	2.6761	2.6761	3.4290	3.4290
C3	2.2922	1.5559		2.0815	1.5953	1.5953	3.3686	2.3683	1.0925	3.1482	2.3115	2.3115	2.2692	2.2692
C4	1.5559	2.2922	2.0815		1.5953	1.5953	2.3683	3.3686	3.1482	1.0925	2.3115	2.3115	2.2692	2.2692
C5	2.4173	2.4173	1.5953	1.5953		2.1657	3.3730	3.3730	2.3703	2.3703	1.0956	3.1840	2.5180	1.0984
C6	2.4173	2.4173	1.5953	1.5953	2.1657		3.3730	3.3730	2.3703	2.3703	3.1840	1.0956	1.0984	2.5180
H7	1.0848	2.2203	3.3686	2.3683	3.3730	3.3730		2.7571	4.3586	2.7297	3.4472	3.4472	4.3713	4.3713
H8	2.2203	1.0848	2.3683	3.3686	3.3730	3.3730	2.7571		2.7297	4.3586	3.4472	3.4472	4.3713	4.3713
H9	3.3094	2.2916	1.0925	3.1482	2.3703	2.3703	4.3586	2.7297		4.1879	2.9496	2.9496	2.7546	2.7546
H10	2.2916	3.3094	3.1482	1.0925	2.3703	2.3703	2.7297	4.3586	4.1879		2.9496	2.9496	2.7546	2.7546
H11	2.6761	2.6761	2.3115	2.3115	1.0956	3.1840	3.4472	3.4472	2.9496	2.9496		4.1267	3.6135	1.8099
H12	2.6761	2.6761	2.3115	2.3115	3.1840	1.0956	3.4472	3.4472	2.9496	2.9496	4.1267		1.8099	3.6135
H13	3.4290	3.4290	2.2692	2.2692	2.5180	1.0984	4.3713	4.3713	2.7546	2.7546	3.6135	1.8099		2.3704
H14	3.4290	3.4290	2.2692	2.2692	1.0984	2.5180	4.3713	4.3713	2.7546	2.7546	1.8099	3.6135	2.3704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.386	C1	C2	H8	130.046
C1	C4	C5	100.187	C1	C4	C6	100.187
C1	C4	H10	118.792	C2	C1	C4	103.386
C2	C1	H7	130.046	C2	C3	C5	100.187
C2	C3	C6	100.187	C2	C3	H9	118.792
C3	C2	H8	126.568	C3	C5	C4	81.447
C3	C5	H11	117.195	C3	C5	H14	113.505
C3	C6	C4	81.447	C3	C6	H12	117.195
C3	C6	H13	113.505	C4	C1	H7	126.568
C4	C5	H11	117.195	C4	C5	H14	113.505
C4	C6	H12	117.195	C4	C6	H13	113.505
C5	C3	C6	85.499	C5	C3	H9	122.645
C5	C4	C6	85.499	C5	C4	H10	122.645
C6	C3	H9	122.645	C6	C4	H10	122.645
H11	C5	H14	111.160	H12	C6	H13	111.160

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

using model chemistry: B3LYP/CEP-121G

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	-0.170
2	C	-0.170
3	C	-0.046
4	C	-0.046
5	C	-0.399
6	C	-0.399
7	H	0.179
8	H	0.179
9	H	0.154
10	H	0.154
11	H	0.147
12	H	0.147
13	H	0.134
14	H	0.134

<r²>	103.591
(<r²>)^1/2	10.178

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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