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	hartrees
Energy at 0K	-38.558411
Energy at 298.15K	-38.567847
Nuclear repulsion energy	119.210481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3148	15.80
2	A₁	3145	3045	105.13
3	A₁	3142	3043	1.05
4	A₁	3061	2964	64.44
5	A₁	1590	1539	4.41
6	A₁	1523	1475	0.73
7	A₁	1269	1229	2.84
8	A₁	1135	1099	3.76
9	A₁	1061	1027	0.16
10	A₁	991	960	0.81
11	A₁	951	921	0.37
12	A₁	849	822	2.57
13	A₁	524	508	0.48
14	A₂	1245	1205	0.00
15	A₂	1116	1080	0.00
16	A₂	1059	1025	0.00
17	A₂	933	904	0.00
18	A₂	836	810	0.00
19	A₂	531	514	0.00
20	B₁	3134	3035	40.56
21	B₁	3049	2952	87.28
22	B₁	1494	1447	2.86
23	B₁	1223	1184	0.87
24	B₁	1000	968	9.34
25	B₁	818	792	21.06
26	B₁	714	691	71.12
27	B₁	457	443	13.22
28	B₂	3215	3113	8.67
29	B₂	3133	3034	108.95
30	B₂	1330	1288	20.06
31	B₂	1259	1219	0.01
32	B₂	1227	1189	13.96
33	B₂	1102	1067	3.71
34	B₂	912	883	0.47
35	B₂	846	819	11.52
36	B₂	725	702	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.686	1.248
C2	0.000	-0.686	1.248
C3	0.000	-1.043	-0.267
C4	0.000	1.043	-0.267
C5	1.084	0.000	-0.805
C6	-1.084	0.000	-0.805
H7	0.000	1.386	2.082
H8	0.000	-1.386	2.082
H9	0.000	-2.099	-0.560
H10	0.000	2.099	-0.560
H11	2.071	0.000	-0.319
H12	-2.071	0.000	-0.319
H13	-1.182	0.000	-1.905
H14	1.182	0.000	-1.905

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3716	2.2989	1.5569	2.4208	2.4208	1.0889	2.2334	3.3208	2.2953	2.6858	2.6858	3.4367	3.4367
C2	1.3716		1.5569	2.2989	2.4208	2.4208	2.2334	1.0889	2.2953	3.3208	2.6858	2.6858	3.4367	3.4367
C3	2.2989	1.5569		2.0857	1.5973	1.5973	3.3792	2.3742	1.0964	3.1559	2.3193	2.3193	2.2732	2.2732
C4	1.5569	2.2989	2.0857		1.5973	1.5973	2.3742	3.3792	3.1559	1.0964	2.3193	2.3193	2.2732	2.2732
C5	2.4208	2.4208	1.5973	1.5973		2.1677	3.3809	3.3809	2.3753	2.3753	1.1005	3.1921	2.5188	1.1045
C6	2.4208	2.4208	1.5973	1.5973	2.1677		3.3809	3.3809	2.3753	2.3753	3.1921	1.1005	1.1045	2.5188
H7	1.0889	2.2334	3.3792	2.3742	3.3809	3.3809		2.7723	4.3738	2.7368	3.4601	3.4601	4.3836	4.3836
H8	2.2334	1.0889	2.3742	3.3792	3.3809	3.3809	2.7723		2.7368	4.3738	3.4601	3.4601	4.3836	4.3836
H9	3.3208	2.2953	1.0964	3.1559	2.3753	2.3753	4.3738	2.7368		4.1987	2.9588	2.9588	2.7592	2.7592
H10	2.2953	3.3208	3.1559	1.0964	2.3753	2.3753	2.7368	4.3738	4.1987		2.9588	2.9588	2.7592	2.7592
H11	2.6858	2.6858	2.3193	2.3193	1.1005	3.1921	3.4601	3.4601	2.9588	2.9588		4.1419	3.6193	1.8187
H12	2.6858	2.6858	2.3193	2.3193	3.1921	1.1005	3.4601	3.4601	2.9588	2.9588	4.1419		1.8187	3.6193
H13	3.4367	3.4367	2.2732	2.2732	2.5188	1.1045	4.3836	4.3836	2.7592	2.7592	3.6193	1.8187		2.3641
H14	3.4367	3.4367	2.2732	2.2732	1.1045	2.5188	4.3836	4.3836	2.7592	2.7592	1.8187	3.6193	2.3641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.257	C1	C2	H8	130.025
C1	C4	C5	100.249	C1	C4	C6	100.249
C1	C4	H10	118.756	C2	C1	C4	103.257
C2	C1	H7	130.025	C2	C3	C5	100.249
C2	C3	C6	100.249	C2	C3	H9	118.756
C3	C2	H8	126.717	C3	C5	C4	81.520
C3	C5	H11	117.376	C3	C5	H14	113.305
C3	C6	C4	81.520	C3	C6	H12	117.376
C3	C6	H13	113.305	C4	C1	H7	126.717
C4	C5	H11	117.376	C4	C5	H14	113.305
C4	C6	H12	117.376	C4	C6	H13	113.305
C5	C3	C6	85.460	C5	C3	H9	122.629
C5	C4	C6	85.460	C5	C4	H10	122.629
C6	C3	H9	122.629	C6	C4	H10	122.629
H11	C5	H14	111.135	H12	C6	H13	111.135

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	-0.335
2	C	-0.335
3	C	-0.077
4	C	-0.077
5	C	-0.481
6	C	-0.481
7	H	0.301
8	H	0.301
9	H	0.245
10	H	0.245
11	H	0.203
12	H	0.203
13	H	0.144
14	H	0.144

<r²>	103.574
(<r²>)^1/2	10.177

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)