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	hartrees
Energy at 0K	-233.344095
Energy at 298.15K	-233.353587
Nuclear repulsion energy	231.219228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3136	8.49
2	A₁	3151	3020	49.79
3	A₁	3148	3017	7.66
4	A₁	3076	2948	42.92
5	A₁	1638	1570	4.89
6	A₁	1505	1442	0.22
7	A₁	1272	1219	3.56
8	A₁	1145	1097	1.63
9	A₁	1056	1012	0.03
10	A₁	1003	961	0.09
11	A₁	966	926	0.01
12	A₁	855	820	2.51
13	A₁	527	505	0.42
14	A₂	1213	1162	0.00
15	A₂	1108	1062	0.00
16	A₂	1059	1015	0.00
17	A₂	911	873	0.00
18	A₂	858	823	0.00
19	A₂	536	514	0.00
20	B₁	3147	3015	28.95
21	B₁	3067	2939	67.19
22	B₁	1470	1409	3.06
23	B₁	1232	1181	2.71
24	B₁	997	955	2.57
25	B₁	836	801	4.14
26	B₁	685	656	51.11
27	B₁	445	427	10.62
28	B₂	3244	3109	5.40
29	B₂	3146	3015	87.14
30	B₂	1331	1275	16.02
31	B₂	1248	1196	1.33
32	B₂	1223	1172	12.67
33	B₂	1098	1052	3.60
34	B₂	918	880	0.67
35	B₂	861	825	8.83
36	B₂	738	707	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	1.210
C2	0.000	-0.670	1.210
C3	0.000	-1.019	-0.280
C4	0.000	1.019	-0.280
C5	1.061	0.000	-0.804
C6	-1.061	0.000	-0.804
H7	0.000	1.368	2.041
H8	0.000	-1.368	2.041
H9	0.000	-2.073	-0.574
H10	0.000	2.073	-0.574
H11	2.044	0.000	-0.319
H12	-2.044	0.000	-0.319
H13	-1.159	0.000	-1.898
H14	1.159	0.000	-1.898

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3403	2.2523	1.5302	2.3727	2.3727	1.0861	2.2018	3.2719	2.2691	2.6383	2.6383	3.3839	3.3839
C2	1.3403		1.5302	2.2523	2.3727	2.3727	2.2018	1.0861	2.2691	3.2719	2.6383	2.6383	3.3839	3.3839
C3	2.2523	1.5302		2.0380	1.5615	1.5615	3.3303	2.3479	1.0941	3.1059	2.2839	2.2839	2.2359	2.2359
C4	1.5302	2.2523	2.0380		1.5615	1.5615	2.3479	3.3303	3.1059	1.0941	2.2839	2.2839	2.2359	2.2359
C5	2.3727	2.3727	1.5615	1.5615		2.1217	3.3310	3.3310	2.3401	2.3401	1.0962	3.1422	2.4748	1.0983
C6	2.3727	2.3727	1.5615	1.5615	2.1217		3.3310	3.3310	2.3401	2.3401	3.1422	1.0962	1.0983	2.4748
H7	1.0861	2.2018	3.3303	2.3479	3.3310	3.3310		2.7369	4.3225	2.7085	3.4086	3.4086	4.3286	4.3286
H8	2.2018	1.0861	2.3479	3.3303	3.3310	3.3310	2.7369		2.7085	4.3225	3.4086	3.4086	4.3286	4.3286
H9	3.2719	2.2691	1.0941	3.1059	2.3401	2.3401	4.3225	2.7085		4.1461	2.9222	2.9222	2.7193	2.7193
H10	2.2691	3.2719	3.1059	1.0941	2.3401	2.3401	2.7085	4.3225	4.1461		2.9222	2.9222	2.7193	2.7193
H11	2.6383	2.6383	2.2839	2.2839	1.0962	3.1422	3.4086	3.4086	2.9222	2.9222		4.0872	3.5710	1.8104
H12	2.6383	2.6383	2.2839	2.2839	3.1422	1.0962	3.4086	3.4086	2.9222	2.9222	4.0872		1.8104	3.5710
H13	3.3839	3.3839	2.2359	2.2359	2.4748	1.0983	4.3286	4.3286	2.7193	2.7193	3.5710	1.8104		2.3181
H14	3.3839	3.3839	2.2359	2.2359	1.0983	2.4748	4.3286	4.3286	2.7193	2.7193	1.8104	3.5710	2.3181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.178	C1	C2	H8	130.013
C1	C4	C5	100.247	C1	C4	C6	100.247
C1	C4	H10	118.738	C2	C1	C4	103.178
C2	C1	H7	130.013	C2	C3	C5	100.247
C2	C3	C6	100.247	C2	C3	H9	118.738
C3	C2	H8	126.809	C3	C5	C4	81.474
C3	C5	H11	117.414	C3	C5	H14	113.260
C3	C6	C4	81.474	C3	C6	H12	117.414
C3	C6	H13	113.260	C4	C1	H7	126.809
C4	C5	H11	117.414	C4	C5	H14	113.260
C4	C6	H12	117.414	C4	C6	H13	113.260
C5	C3	C6	85.591	C5	C3	H9	122.594
C5	C4	C6	85.591	C5	C4	H10	122.594
C6	C3	H9	122.594	C6	C4	H10	122.594
H11	C5	H14	111.168	H12	C6	H13	111.168

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

using model chemistry: mPW1PW91/aug-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	0.446
2	C	0.446
3	C	0.805
4	C	0.805
5	C	0.695
6	C	0.695
7	H	-0.452
8	H	-0.452
9	H	-0.597
10	H	-0.597
11	H	-0.435
12	H	-0.435
13	H	-0.463
14	H	-0.463

<r²>	120.390
(<r²>)^1/2	10.972

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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