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	hartrees
Energy at 0K	-38.619316
Energy at 298.15K	-38.628684
Nuclear repulsion energy	119.882914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3118	11.71
2	A₁	3124	3017	77.42
3	A₁	3113	3006	10.14
4	A₁	3054	2949	61.50
5	A₁	1614	1559	4.90
6	A₁	1521	1468	0.05
7	A₁	1269	1225	1.54
8	A₁	1131	1092	2.68
9	A₁	1052	1016	0.05
10	A₁	985	951	0.40
11	A₁	949	917	0.06
12	A₁	843	815	2.43
13	A₁	521	503	0.35
14	A₂	1219	1178	0.00
15	A₂	1111	1073	0.00
16	A₂	1056	1020	0.00
17	A₂	899	869	0.00
18	A₂	839	810	0.00
19	A₂	525	507	0.00
20	B₁	3117	3010	38.04
21	B₁	3042	2938	75.90
22	B₁	1485	1435	0.44
23	B₁	1226	1184	1.03
24	B₁	988	954	6.37
25	B₁	818	790	11.24
26	B₁	688	665	65.59
27	B₁	449	434	13.91
28	B₂	3199	3089	6.91
29	B₂	3108	3001	101.42
30	B₂	1329	1283	15.60
31	B₂	1238	1195	1.54
32	B₂	1225	1183	12.42
33	B₂	1097	1060	3.80
34	B₂	904	873	0.43
35	B₂	850	821	10.72
36	B₂	721	696	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.681	1.240
C2	0.000	-0.681	1.240
C3	0.000	-1.033	-0.267
C4	0.000	1.033	-0.267
C5	1.075	0.000	-0.798
C6	-1.075	0.000	-0.798
H7	0.000	1.382	2.077
H8	0.000	-1.382	2.077
H9	0.000	-2.092	-0.562
H10	0.000	2.092	-0.562
H11	2.065	0.000	-0.315
H12	-2.065	0.000	-0.315
H13	-1.170	0.000	-1.899
H14	1.170	0.000	-1.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3626	2.2826	1.5472	2.4021	2.4021	1.0915	2.2265	3.3076	2.2886	2.6731	2.6731	3.4180	3.4180
C2	1.3626		1.5472	2.2826	2.4021	2.4021	2.2265	1.0915	2.2886	3.3076	2.6731	2.6731	3.4180	3.4180
C3	2.2826	1.5472		2.0669	1.5827	1.5827	3.3655	2.3693	1.0994	3.1398	2.3098	2.3098	2.2583	2.2583
C4	1.5472	2.2826	2.0669		1.5827	1.5827	2.3693	3.3655	3.1398	1.0994	2.3098	2.3098	2.2583	2.2583
C5	2.4021	2.4021	1.5827	1.5827		2.1497	3.3655	3.3655	2.3642	2.3642	1.1017	3.1769	2.5004	1.1052
C6	2.4021	2.4021	1.5827	1.5827	2.1497		3.3655	3.3655	2.3642	2.3642	3.1769	1.1017	1.1052	2.5004
H7	1.0915	2.2265	3.3655	2.3693	3.3655	3.3655		2.7639	4.3628	2.7326	3.4487	3.4487	4.3683	4.3683
H8	2.2265	1.0915	2.3693	3.3655	3.3655	3.3655	2.7639		2.7326	4.3628	3.4487	3.4487	4.3683	4.3683
H9	3.3076	2.2886	1.0994	3.1398	2.3642	2.3642	4.3628	2.7326		4.1849	2.9503	2.9503	2.7449	2.7449
H10	2.2886	3.3076	3.1398	1.0994	2.3642	2.3642	2.7326	4.3628	4.1849		2.9503	2.9503	2.7449	2.7449
H11	2.6731	2.6731	2.3098	2.3098	1.1017	3.1769	3.4487	3.4487	2.9503	2.9503		4.1303	3.6021	1.8193
H12	2.6731	2.6731	2.3098	2.3098	3.1769	1.1017	3.4487	3.4487	2.9503	2.9503	4.1303		1.8193	3.6021
H13	3.4180	3.4180	2.2583	2.2583	2.5004	1.1052	4.3683	4.3683	2.7449	2.7449	3.6021	1.8193		2.3401
H14	3.4180	3.4180	2.2583	2.2583	1.1052	2.5004	4.3683	4.3683	2.7449	2.7449	1.8193	3.6021	2.3401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.155	C1	C2	H8	129.935
C1	C4	C5	100.248	C1	C4	C6	100.248
C1	C4	H10	118.723	C2	C1	C4	103.155
C2	C1	H7	129.935	C2	C3	C5	100.248
C2	C3	C6	100.248	C2	C3	H9	118.723
C3	C2	H8	126.911	C3	C5	C4	81.530
C3	C5	H11	117.614	C3	C5	H14	113.116
C3	C6	C4	81.530	C3	C6	H12	117.614
C3	C6	H13	113.116	C4	C1	H7	126.911
C4	C5	H11	117.614	C4	C5	H14	113.116
C4	C6	H12	117.614	C4	C6	H13	113.116
C5	C3	C6	85.550	C5	C3	H9	122.616
C5	C4	C6	85.550	C5	C4	H10	122.616
C6	C3	H9	122.616	C6	C4	H10	122.616
H11	C5	H14	111.046	H12	C6	H13	111.046

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

using model chemistry: B3LYP/CEP-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	-0.381
2	C	-0.381
3	C	-0.028
4	C	-0.028
5	C	-0.513
6	C	-0.513
7	H	0.315
8	H	0.315
9	H	0.256
10	H	0.256
11	H	0.206
12	H	0.206
13	H	0.146
14	H	0.146

<r²>	102.465
(<r²>)^1/2	10.122

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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