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	hartrees
Energy at 0K	-233.049779
Energy at 298.15K	-233.059060
Nuclear repulsion energy	229.886451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3134	13.54
2	A₁	3062	3011	11.03
3	A₁	3061	3010	39.51
4	A₁	2992	2943	44.79
5	A₁	1591	1565	1.00
6	A₁	1489	1465	0.07
7	A₁	1243	1223	1.82
8	A₁	1119	1100	1.26
9	A₁	1041	1023	0.14
10	A₁	979	963	0.07
11	A₁	942	926	0.01
12	A₁	831	817	1.12
13	A₁	516	507	0.52
14	A₂	1192	1172	0.00
15	A₂	1080	1062	0.00
16	A₂	1041	1024	0.00
17	A₂	854	840	0.00
18	A₂	835	821	0.00
19	A₂	522	513	0.00
20	B₁	3057	3006	38.38
21	B₁	2982	2933	57.54
22	B₁	1453	1429	0.33
23	B₁	1203	1183	1.78
24	B₁	984	968	2.38
25	B₁	815	802	2.55
26	B₁	658	647	37.30
27	B₁	434	427	6.71
28	B₂	3160	3108	7.82
29	B₂	3060	3010	88.92
30	B₂	1303	1282	12.44
31	B₂	1223	1202	0.97
32	B₂	1196	1176	8.67
33	B₂	1081	1063	3.75
34	B₂	899	884	0.26
35	B₂	838	824	6.28
36	B₂	714	702	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	1.218
C2	0.000	-0.674	1.218
C3	0.000	-1.023	-0.281
C4	0.000	1.023	-0.281
C5	1.067	0.000	-0.810
C6	-1.067	0.000	-0.810
H7	0.000	1.381	2.050
H8	0.000	-1.381	2.050
H9	0.000	-2.083	-0.577
H10	0.000	2.083	-0.577
H11	2.057	0.000	-0.323
H12	-2.057	0.000	-0.323
H13	-1.167	0.000	-1.911
H14	1.167	0.000	-1.911

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3487	2.2642	1.5383	2.3883	2.3883	1.0916	2.2172	3.2903	2.2818	2.6567	2.6567	3.4065	3.4065
C2	1.3487		1.5383	2.2642	2.3883	2.3883	2.2172	1.0916	2.2818	3.2903	2.6567	2.6567	3.4065	3.4065
C3	2.2642	1.5383		2.0466	1.5702	1.5702	3.3482	2.3577	1.1007	3.1207	2.2976	2.2976	2.2509	2.2509
C4	1.5383	2.2642	2.0466		1.5702	1.5702	2.3577	3.3482	3.1207	1.1007	2.2976	2.2976	2.2509	2.2509
C5	2.3883	2.3883	1.5702	1.5702		2.1338	3.3501	3.3501	2.3520	2.3520	1.1032	3.1614	2.4902	1.1056
C6	2.3883	2.3883	1.5702	1.5702	2.1338		3.3501	3.3501	2.3520	2.3520	3.1614	1.1032	1.1056	2.4902
H7	1.0916	2.2172	3.3482	2.3577	3.3501	3.3501		2.7614	4.3475	2.7196	3.4302	3.4302	4.3539	4.3539
H8	2.2172	1.0916	2.3577	3.3482	3.3501	3.3501	2.7614		2.7196	4.3475	3.4302	3.4302	4.3539	4.3539
H9	3.2903	2.2818	1.1007	3.1207	2.3520	2.3520	4.3475	2.7196		4.1664	2.9385	2.9385	2.7348	2.7348
H10	2.2818	3.2903	3.1207	1.1007	2.3520	2.3520	2.7196	4.3475	4.1664		2.9385	2.9385	2.7348	2.7348
H11	2.6567	2.6567	2.2976	2.2976	1.1032	3.1614	3.4302	3.4302	2.9385	2.9385		4.1135	3.5934	1.8206
H12	2.6567	2.6567	2.2976	2.2976	3.1614	1.1032	3.4302	3.4302	2.9385	2.9385	4.1135		1.8206	3.5934
H13	3.4065	3.4065	2.2509	2.2509	2.4902	1.1056	4.3539	4.3539	2.7348	2.7348	3.5934	1.8206		2.3333
H14	3.4065	3.4065	2.2509	2.2509	1.1056	2.4902	4.3539	4.3539	2.7348	2.7348	1.8206	3.5934	2.3333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.111	C1	C2	H8	130.320
C1	C4	C5	100.398	C1	C4	C6	100.398
C1	C4	H10	118.754	C2	C1	C4	103.111
C2	C1	H7	130.320	C2	C3	C5	100.398
C2	C3	C6	100.398	C2	C3	H9	118.754
C3	C2	H8	126.569	C3	C5	C4	81.339
C3	C5	H11	117.437	C3	C5	H14	113.393
C3	C6	C4	81.339	C3	C6	H12	117.437
C3	C6	H13	113.393	C4	C1	H7	126.569
C4	C5	H11	117.437	C4	C5	H14	113.393
C4	C6	H12	117.437	C4	C6	H13	113.393
C5	C3	C6	85.601	C5	C3	H9	122.456
C5	C4	C6	85.601	C5	C4	H10	122.456
C6	C3	H9	122.456	C6	C4	H10	122.456
H11	C5	H14	111.027	H12	C6	H13	111.027

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

using model chemistry: PBEPBEultrafine/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	-0.103
2	C	-0.103
3	C	-0.177
4	C	-0.177
5	C	-0.272
6	C	-0.272
7	H	0.135
8	H	0.135
9	H	0.124
10	H	0.124
11	H	0.150
12	H	0.150
13	H	0.143
14	H	0.143

<r²>	121.107
(<r²>)^1/2	11.005

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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