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	hartrees
Energy at 0K	-233.225917
Energy at 298.15K	-233.235452
Nuclear repulsion energy	229.886093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3149	13.82
2	A₁	3174	3040	8.87
3	A₁	3164	3030	41.15
4	A₁	3083	2953	41.21
5	A₁	1634	1565	0.89
6	A₁	1541	1476	0.64
7	A₁	1289	1235	4.01
8	A₁	1158	1109	1.77
9	A₁	1083	1037	0.01
10	A₁	1012	969	0.13
11	A₁	965	925	0.04
12	A₁	870	833	1.31
13	A₁	531	509	0.56
14	A₂	1264	1210	0.00
15	A₂	1127	1079	0.00
16	A₂	1083	1037	0.00
17	A₂	941	901	0.00
18	A₂	852	816	0.00
19	A₂	547	524	0.00
20	B₁	3157	3024	35.11
21	B₁	3074	2944	52.15
22	B₁	1513	1449	1.85
23	B₁	1243	1190	2.02
24	B₁	1021	977	4.26
25	B₁	836	801	8.13
26	B₁	715	685	52.16
27	B₁	464	444	7.94
28	B₂	3257	3119	6.65
29	B₂	3168	3034	79.56
30	B₂	1349	1292	17.72
31	B₂	1291	1236	0.00
32	B₂	1239	1187	10.55
33	B₂	1128	1080	3.42
34	B₂	929	890	0.17
35	B₂	856	820	7.61
36	B₂	744	713	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	1.218
C2	0.000	-0.673	1.218
C3	0.000	-1.028	-0.281
C4	0.000	1.028	-0.281
C5	1.071	0.000	-0.812
C6	-1.071	0.000	-0.812
H7	0.000	1.372	2.044
H8	0.000	-1.372	2.044
H9	0.000	-2.077	-0.573
H10	0.000	2.077	-0.573
H11	2.048	0.000	-0.322
H12	-2.048	0.000	-0.322
H13	-1.172	0.000	-1.903
H14	1.172	0.000	-1.903

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3458	2.2668	1.5404	2.3916	2.3916	1.0818	2.2051	3.2820	2.2761	2.6499	2.6499	3.4012	3.4012
C2	1.3458		1.5404	2.2668	2.3916	2.3916	2.2051	1.0818	2.2761	3.2820	2.6499	2.6499	3.4012	3.4012
C3	2.2668	1.5404		2.0551	1.5762	1.5762	3.3409	2.3502	1.0895	3.1184	2.2921	2.2921	2.2496	2.2496
C4	1.5404	2.2668	2.0551		1.5762	1.5762	2.3502	3.3409	3.1184	1.0895	2.2921	2.2921	2.2496	2.2496
C5	2.3916	2.3916	1.5762	1.5762		2.1416	3.3442	3.3442	2.3491	2.3491	1.0933	3.1574	2.4940	1.0961
C6	2.3916	2.3916	1.5762	1.5762	2.1416		3.3442	3.3442	2.3491	2.3491	3.1574	1.0933	1.0961	2.4940
H7	1.0818	2.2051	3.3409	2.3502	3.3442	3.3442		2.7434	4.3294	2.7105	3.4172	3.4172	4.3399	4.3399
H8	2.2051	1.0818	2.3502	3.3409	3.3442	3.3442	2.7434		2.7105	4.3294	3.4172	3.4172	4.3399	4.3399
H9	3.2820	2.2761	1.0895	3.1184	2.3491	2.3491	4.3294	2.7105		4.1543	2.9280	2.9280	2.7307	2.7307
H10	2.2761	3.2820	3.1184	1.0895	2.3491	2.3491	2.7105	4.3294	4.1543		2.9280	2.9280	2.7307	2.7307
H11	2.6499	2.6499	2.2921	2.2921	1.0933	3.1574	3.4172	3.4172	2.9280	2.9280		4.0968	3.5872	1.8076
H12	2.6499	2.6499	2.2921	2.2921	3.1574	1.0933	3.4172	3.4172	2.9280	2.9280	4.0968		1.8076	3.5872
H13	3.4012	3.4012	2.2496	2.2496	2.4940	1.0961	4.3399	4.3399	2.7307	2.7307	3.5872	1.8076		2.3434
H14	3.4012	3.4012	2.2496	2.2496	1.0961	2.4940	4.3399	4.3399	2.7307	2.7307	1.8076	3.5872	2.3434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.312	C1	C2	H8	130.238
C1	C4	C5	100.233	C1	C4	C6	100.233
C1	C4	H10	118.868	C2	C1	C4	103.312
C2	C1	H7	130.238	C2	C3	C5	100.233
C2	C3	C6	100.233	C2	C3	H9	118.868
C3	C2	H8	126.451	C3	C5	C4	81.376
C3	C5	H11	117.177	C3	C5	H14	113.448
C3	C6	C4	81.376	C3	C6	H12	117.177
C3	C6	H13	113.448	C4	C1	H7	126.451
C4	C5	H11	117.177	C4	C5	H14	113.448
C4	C6	H12	117.177	C4	C6	H13	113.448
C5	C3	C6	85.588	C5	C3	H9	122.529
C5	C4	C6	85.588	C5	C4	H10	122.529
C6	C3	H9	122.529	C6	C4	H10	122.529
H11	C5	H14	111.309	H12	C6	H13	111.309

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

using model chemistry: B3PW91/6-31G

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	-0.094
2	C	-0.094
3	C	-0.289
4	C	-0.289
5	C	-0.233
6	C	-0.233
7	H	0.163
8	H	0.163
9	H	0.141
10	H	0.141
11	H	0.160
12	H	0.160
13	H	0.153
14	H	0.153

<r²>	121.055
(<r²>)^1/2	11.003

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

using model chemistry: B3PW91/6-31G

States and conformations

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