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Geometry for C6H8 (Bicyclo[2.1.1]hex-2-ene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-2-6-3-5(1)4-6/h1-2,5-6H,3-4H2 INChIKey=YWDBHFZUBPOPRQ-UHFFFAOYSA-N

LSDA/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6714 1.2037   1.2037 0.6714 0.0000
C2 0.0000 -0.6714 1.2037   1.2037 -0.6714 0.0000
C3 0.0000 -1.0143 -0.2791   -0.2791 -1.0143 0.0000
C4 0.0000 1.0143 -0.2791   -0.2791 1.0143 0.0000
C5 1.0541 0.0000 -0.7996   -0.7996 0.0000 1.0541
C6 -1.0541 0.0000 -0.7996   -0.7996 0.0000 -1.0541
H7 0.0000 1.3791 2.0429   2.0429 1.3791 0.0000
H8 0.0000 -1.3791 2.0429   2.0429 -1.3791 0.0000
H9 0.0000 -2.0797 -0.5781   -0.5781 -2.0797 0.0000
H10 0.0000 2.0797 -0.5781   -0.5781 2.0797 0.0000
H11 2.0488 0.0000 -0.3080   -0.3080 0.0000 2.0488
H12 -2.0488 0.0000 -0.3080   -0.3080 0.0000 -2.0488
H13 -1.1475 0.0000 -1.9071   -1.9071 0.0000 -1.1475
H14 1.1475 0.0000 -1.9071   -1.9071 0.0000 1.1475
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3429 2.2451 1.5220 2.3612 2.3612 1.0977 2.2156 3.2777 2.2711 2.6331 2.6331 3.3830 3.3830
C2 1.3429 1.5220 2.2451 2.3612 2.3612 2.2156 1.0977 2.2711 3.2777 2.6331 2.6331 3.3830 3.3830
C3 2.2451 1.5220 2.0287 1.5527 1.5527 3.3347 2.3505 1.1065 3.1084 2.2863 2.2863 2.2351 2.2351
C4 1.5220 2.2451 2.0287 1.5527 1.5527 2.3505 3.3347 3.1084 1.1065 2.2863 2.2863 2.2351 2.2351
C5 2.3612 2.3612 1.5527 1.5527 2.1082 3.3306 3.3306 2.3421 2.3421 1.1095 3.1415 2.4644 1.1114
C6 2.3612 2.3612 1.5527 1.5527 2.1082 3.3306 3.3306 2.3421 2.3421 3.1415 1.1095 1.1114 2.4644
H7 1.0977 2.2156 3.3347 2.3505 3.3306 3.3306 2.7582 4.3397 2.7130 3.4097 3.4097 4.3383 4.3383
H8 2.2156 1.0977 2.3505 3.3347 3.3306 3.3306 2.7582 2.7130 4.3397 3.4097 3.4097 4.3383 4.3383
H9 3.2777 2.2711 1.1065 3.1084 2.3421 2.3421 4.3397 2.7130 4.1594 2.9318 2.9318 2.7218 2.7218
H10 2.2711 3.2777 3.1084 1.1065 2.3421 2.3421 2.7130 4.3397 4.1594 2.9318 2.9318 2.7218 2.7218
H11 2.6331 2.6331 2.2863 2.2863 1.1095 3.1415 3.4097 3.4097 2.9318 2.9318 4.0975 3.5739 1.8356
H12 2.6331 2.6331 2.2863 2.2863 3.1415 1.1095 3.4097 3.4097 2.9318 2.9318 4.0975 1.8356 3.5739
H13 3.3830 3.3830 2.2351 2.2351 2.4644 1.1114 4.3383 4.3383 2.7218 2.7218 3.5739 1.8356 2.2949
H14 3.3830 3.3830 2.2351 2.2351 1.1114 2.4644 4.3383 4.3383 2.7218 2.7218 1.8356 3.5739 2.2949
Maximum atom distance is 4.3397Å between atoms H7 and H9.
picture of Bicyclo[2.1.1]hex-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 103.020 C1 C4 C5 100.337
C1 C4 C6 100.337 C2 C1 C4 103.020
C2 C3 C5 100.337 C2 C3 C6 100.337
C3 C5 C4 81.577 C3 C6 C4 81.577
C5 C3 C6 85.511 C5 C4 C6 85.511
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 130.141 C1 C4 H10 118.696
C2 C1 H7 130.141 C2 C3 H9 118.696
C3 C2 H8 126.839 C3 C5 H11 117.390
C3 C5 H14 113.021 C3 C6 H12 117.390
C3 C6 H13 113.021 C4 C1 H7 126.839
C4 C5 H11 117.390 C4 C5 H14 113.021
C4 C6 H12 117.390 C4 C6 H13 113.021
C5 C3 H9 122.574 C5 C4 H10 122.574
C6 C3 H9 122.574 C6 C4 H10 122.574
H11 C5 H14 111.483 H12 C6 H13 111.483

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.