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	hartrees
Energy at 0K	-233.123375
Energy at 298.15K	-233.132878
HF Energy	-233.123375
Nuclear repulsion energy	231.491570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3129	8.57
2	A₁	3149	3006	54.80
3	A₁	3148	3006	0.01
4	A₁	3077	2938	43.23
5	A₁	1642	1568	4.39
6	A₁	1517	1448	0.20
7	A₁	1285	1227	3.71
8	A₁	1149	1097	2.17
9	A₁	1069	1020	0.13
10	A₁	1007	962	0.18
11	A₁	972	928	0.00
12	A₁	856	818	2.21
13	A₁	534	510	0.44
14	A₂	1233	1177	0.00
15	A₂	1120	1070	0.00
16	A₂	1070	1022	0.00
17	A₂	922	881	0.00
18	A₂	866	827	0.00
19	A₂	539	515	0.00
20	B₁	3144	3002	30.01
21	B₁	3068	2929	66.12
22	B₁	1481	1414	2.85
23	B₁	1243	1187	2.95
24	B₁	1010	965	2.97
25	B₁	844	806	5.25
26	B₁	693	662	58.61
27	B₁	452	431	11.06
28	B₂	3251	3104	5.00
29	B₂	3147	3004	88.34
30	B₂	1343	1282	18.09
31	B₂	1261	1204	0.95
32	B₂	1237	1181	14.16
33	B₂	1111	1061	4.28
34	B₂	929	887	0.39
35	B₂	866	827	9.33
36	B₂	740	707	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.685	1.176
C2	0.000	-0.685	1.176
C3	0.000	-0.994	-0.245
C4	0.000	0.994	-0.245
C5	1.058	0.000	-0.808
C6	-1.058	0.000	-0.808
H7	0.000	1.349	1.989
H8	0.000	-1.349	1.989
H9	0.000	-2.060	-0.499
H10	0.000	2.060	-0.499
H11	2.041	0.000	-0.331
H12	-2.041	0.000	-0.331
H13	-1.114	0.000	-1.900
H14	1.114	0.000	-1.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3698	2.1997	1.4543	2.3509	2.3509	1.0491	2.1899	3.2157	2.1674	2.6278	2.6278	3.3430	3.3430
C2	1.3698		1.4543	2.1997	2.3509	2.3509	2.1899	1.0491	2.1674	3.2157	2.6278	2.6278	3.3430	3.3430
C3	2.1997	1.4543		1.9886	1.5576	1.5576	3.2370	2.2613	1.0955	3.0647	2.2715	2.2715	2.2296	2.2296
C4	1.4543	2.1997	1.9886		1.5576	1.5576	2.2613	3.2370	3.0647	1.0955	2.2715	2.2715	2.2296	2.2296
C5	2.3509	2.3509	1.5576	1.5576		2.1167	3.2804	3.2804	2.3363	2.3363	1.0918	3.1354	2.4319	1.0935
C6	2.3509	2.3509	1.5576	1.5576	2.1167		3.2804	3.2804	2.3363	2.3363	3.1354	1.0918	1.0935	2.4319
H7	1.0491	2.1899	3.2370	2.2613	3.2804	3.2804		2.6976	4.2200	2.5875	3.3711	3.3711	4.2643	4.2643
H8	2.1899	1.0491	2.2613	3.2370	3.2804	3.2804	2.6976		2.5875	4.2200	3.3711	3.3711	4.2643	4.2643
H9	3.2157	2.1674	1.0955	3.0647	2.3363	2.3363	4.2200	2.5875		4.1196	2.9043	2.9043	2.7290	2.7290
H10	2.1674	3.2157	3.0647	1.0955	2.3363	2.3363	2.5875	4.2200	4.1196		2.9043	2.9043	2.7290	2.7290
H11	2.6278	2.6278	2.2715	2.2715	1.0918	3.1354	3.3711	3.3711	2.9043	2.9043		4.0811	3.5236	1.8219
H12	2.6278	2.6278	2.2715	2.2715	3.1354	1.0918	3.3711	3.3711	2.9043	2.9043	4.0811		1.8219	3.5236
H13	3.3430	3.3430	2.2296	2.2296	2.4319	1.0935	4.2643	4.2643	2.7290	2.7290	3.5236	1.8219		2.2289
H14	3.3430	3.3430	2.2296	2.2296	1.0935	2.4319	4.2643	4.2643	2.7290	2.7290	1.8219	3.5236	2.2289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.285	C1	C2	H8	129.260
C1	C4	C5	102.567	C1	C4	C6	102.567
C1	C4	H10	115.721	C2	C1	C4	102.285
C2	C1	H7	129.260	C2	C3	C5	102.567
C2	C3	C6	102.567	C2	C3	H9	115.721
C3	C2	H8	128.456	C3	C5	C4	79.338
C3	C5	H11	116.953	C3	C5	H14	113.332
C3	C6	C4	79.338	C3	C6	H12	116.953
C3	C6	H13	113.332	C4	C1	H7	128.456
C4	C5	H11	116.953	C4	C5	H14	113.332
C4	C6	H12	116.953	C4	C6	H13	113.332
C5	C3	C6	85.606	C5	C3	H9	122.469
C5	C4	C6	85.606	C5	C4	H10	122.469
C6	C3	H9	122.469	C6	C4	H10	122.469
H11	C5	H14	112.959	H12	C6	H13	112.959

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.210
2	C	-0.210
3	C	0.080
4	C	0.080
5	C	-0.477
6	C	-0.477
7	H	0.153
8	H	0.153
9	H	0.136
10	H	0.136
11	H	0.163
12	H	0.163
13	H	0.155
14	H	0.155

<r²>	120.224
(<r²>)^1/2	10.965

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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