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	hartrees
Energy at 0K	-233.269249
Energy at 298.15K	-233.278708
Nuclear repulsion energy	231.737908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3140	8.84
2	A₁	3139	3017	18.96
3	A₁	3137	3016	35.12
4	A₁	3063	2944	36.00
5	A₁	1657	1592	1.80
6	A₁	1470	1413	0.33
7	A₁	1273	1223	2.58
8	A₁	1142	1097	1.19
9	A₁	1046	1006	0.28
10	A₁	1003	964	0.13
11	A₁	971	934	0.01
12	A₁	850	817	1.52
13	A₁	505	485	0.47
14	A₂	1210	1163	0.00
15	A₂	1111	1068	0.00
16	A₂	1054	1013	0.00
17	A₂	916	880	0.00
18	A₂	868	834	0.00
19	A₂	533	513	0.00
20	B₁	3133	3011	27.15
21	B₁	3054	2936	61.06
22	B₁	1438	1382	1.29
23	B₁	1235	1187	2.01
24	B₁	985	947	2.80
25	B₁	843	811	2.24
26	B₁	688	662	39.67
27	B₁	444	426	5.94
28	B₂	3238	3112	4.54
29	B₂	3137	3015	82.44
30	B₂	1331	1279	12.58
31	B₂	1241	1192	3.22
32	B₂	1224	1177	6.73
33	B₂	1096	1053	2.94
34	B₂	922	886	0.53
35	B₂	869	835	7.70
36	B₂	735	707	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	1.207
C2	0.000	-0.669	1.207
C3	0.000	-1.015	-0.280
C4	0.000	1.015	-0.280
C5	1.057	0.000	-0.802
C6	-1.057	0.000	-0.802
H7	0.000	1.370	2.038
H8	0.000	-1.370	2.038
H9	0.000	-2.071	-0.573
H10	0.000	2.071	-0.573
H11	2.043	0.000	-0.318
H12	-2.043	0.000	-0.318
H13	-1.151	0.000	-1.898
H14	1.151	0.000	-1.898

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3374	2.2462	1.5264	2.3665	2.3665	1.0875	2.2014	3.2672	2.2662	2.6355	2.6355	3.3786	3.3786
C2	1.3374		1.5264	2.2462	2.3665	2.3665	2.2014	1.0875	2.2662	3.2672	2.6355	2.6355	3.3786	3.3786
C3	2.2462	1.5264		2.0302	1.5557	1.5557	3.3257	2.3450	1.0958	3.0998	2.2815	2.2815	2.2305	2.2305
C4	1.5264	2.2462	2.0302		1.5557	1.5557	2.3450	3.3257	3.0998	1.0958	2.2815	2.2815	2.2305	2.2305
C5	2.3665	2.3665	1.5557	1.5557		2.1135	3.3258	3.3258	2.3361	2.3361	1.0985	3.1372	2.4648	1.1003
C6	2.3665	2.3665	1.5557	1.5557	2.1135		3.3258	3.3258	2.3361	2.3361	3.1372	1.0985	1.1003	2.4648
H7	1.0875	2.2014	3.3257	2.3450	3.3258	3.3258		2.7392	4.3195	2.7043	3.4062	3.4062	4.3242	4.3242
H8	2.2014	1.0875	2.3450	3.3257	3.3258	3.3258	2.7392		2.7043	4.3195	3.4062	3.4062	4.3242	4.3242
H9	3.2672	2.2662	1.0958	3.0998	2.3361	2.3361	4.3195	2.7043		4.1416	2.9200	2.9200	2.7144	2.7144
H10	2.2662	3.2672	3.0998	1.0958	2.3361	2.3361	2.7043	4.3195	4.1416		2.9200	2.9200	2.7144	2.7144
H11	2.6355	2.6355	2.2815	2.2815	1.0985	3.1372	3.4062	3.4062	2.9200	2.9200		4.0857	3.5633	1.8147
H12	2.6355	2.6355	2.2815	2.2815	3.1372	1.0985	3.4062	3.4062	2.9200	2.9200	4.0857		1.8147	3.5633
H13	3.3786	3.3786	2.2305	2.2305	2.4648	1.1003	4.3242	4.3242	2.7144	2.7144	3.5633	1.8147		2.3017
H14	3.3786	3.3786	2.2305	2.2305	1.1003	2.4648	4.3242	4.3242	2.7144	2.7144	1.8147	3.5633	2.3017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.117	C1	C2	H8	130.131
C1	C4	C5	100.310	C1	C4	C6	100.310
C1	C4	H10	118.666	C2	C1	C4	103.117
C2	C1	H7	130.131	C2	C3	C5	100.310
C2	C3	C6	100.310	C2	C3	H9	118.666
C3	C2	H8	126.752	C3	C5	C4	81.464
C3	C5	H11	117.504	C3	C5	H14	113.123
C3	C6	C4	81.464	C3	C6	H12	117.504
C3	C6	H13	113.123	C4	C1	H7	126.752
C4	C5	H11	117.504	C4	C5	H14	113.123
C4	C6	H12	117.504	C4	C6	H13	113.123
C5	C3	C6	85.576	C5	C3	H9	122.590
C5	C4	C6	85.576	C5	C4	H10	122.590
C6	C3	H9	122.590	C6	C4	H10	122.590
H11	C5	H14	111.238	H12	C6	H13	111.238

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

using model chemistry: B1B95/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	0.027
2	C	0.027
3	C	-0.098
4	C	-0.098
5	C	0.099
6	C	0.099
7	H	-0.022
8	H	-0.022
9	H	-0.035
10	H	-0.035
11	H	0.014
12	H	0.014
13	H	0.015
14	H	0.015

<r²>	119.741
(<r²>)^1/2	10.943

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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