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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

MP2/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6776 1.2247   1.2247 0.6776 0.0000
C2 0.0000 -0.6776 1.2247   1.2247 -0.6776 0.0000
C3 0.0000 -1.0440 -0.2887   -0.2887 -1.0440 0.0000
C4 0.0000 1.0440 -0.2887   -0.2887 1.0440 0.0000
C5 1.0888 0.0000 -0.8152   -0.8152 0.0000 1.0888
C6 -1.0888 0.0000 -0.8152   -0.8152 0.0000 -1.0888
H7 0.0000 1.3692 2.0562   2.0562 1.3692 0.0000
H8 0.0000 -1.3692 2.0562   2.0562 -1.3692 0.0000
H9 0.0000 -2.0940 -0.5737   -0.5737 -2.0940 0.0000
H10 0.0000 2.0940 -0.5737   -0.5737 2.0940 0.0000
H11 2.0522 0.0000 -0.3015   -0.3015 0.0000 2.0522
H12 -2.0522 0.0000 -0.3015   -0.3015 0.0000 -2.0522
H13 -1.1907 0.0000 -1.9055   -1.9055 0.0000 -1.1907
H14 1.1907 0.0000 -1.9055   -1.9055 0.0000 1.1907
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3552 2.2923 1.5571 2.4095 2.4095 1.0816 2.2092 3.3039 2.2892 2.6457 2.6457 3.4169 3.4169
C2 1.3552 1.5571 2.2923 2.4095 2.4095 2.2092 1.0816 2.2892 3.3039 2.6457 2.6457 3.4169 3.4169
C3 2.2923 1.5571 2.0881 1.5977 1.5977 3.3649 2.3674 1.0880 3.1510 2.3025 2.3025 2.2632 2.2632
C4 1.5571 2.2923 2.0881 1.5977 1.5977 2.3674 3.3649 3.1510 1.0880 2.3025 2.3025 2.2632 2.2632
C5 2.4095 2.4095 1.5977 1.5977 2.1776 3.3623 3.3623 2.3725 2.3725 1.0918 3.1827 2.5269 1.0951
C6 2.4095 2.4095 1.5977 1.5977 2.1776 3.3623 3.3623 2.3725 2.3725 3.1827 1.0918 1.0951 2.5269
H7 1.0816 2.2092 3.3649 2.3674 3.3623 3.3623 2.7383 4.3486 2.7280 3.4125 3.4125 4.3575 4.3575
H8 2.2092 1.0816 2.3674 3.3649 3.3623 3.3623 2.7383 2.7280 4.3486 3.4125 3.4125 4.3575 4.3575
H9 3.3039 2.2892 1.0880 3.1510 2.3725 2.3725 4.3486 2.7280 4.1881 2.9446 2.9446 2.7526 2.7526
H10 2.2892 3.3039 3.1510 1.0880 2.3725 2.3725 2.7280 4.3486 4.1881 2.9446 2.9446 2.7526 2.7526
H11 2.6457 2.6457 2.3025 2.3025 1.0918 3.1827 3.4125 3.4125 2.9446 2.9446 4.1044 3.6179 1.8207
H12 2.6457 2.6457 2.3025 2.3025 3.1827 1.0918 3.4125 3.4125 2.9446 2.9446 4.1044 1.8207 3.6179
H13 3.4169 3.4169 2.2632 2.2632 2.5269 1.0951 4.3575 4.3575 2.7526 2.7526 3.6179 1.8207 2.3814
H14 3.4169 3.4169 2.2632 2.2632 1.0951 2.5269 4.3575 4.3575 2.7526 2.7526 1.8207 3.6179 2.3814
Maximum atom distance is 4.3575Å between atoms H7 and H13.
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 103.611 C1 C4 C5 99.583
C1 C4 C6 99.583 C2 C1 C4 103.611
C2 C3 C5 99.583 C2 C3 C6 99.583
C3 C5 C4 81.607 C3 C6 C4 81.607
C5 C3 C6 85.918 C5 C4 C6 85.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 129.748 C1 C4 H10 118.793
C2 C1 H7 129.748 C2 C3 H9 118.793
C3 C2 H8 126.641 C3 C5 H11 116.507
C3 C5 H14 113.047 C3 C6 H12 116.507
C3 C6 H13 113.047 C4 C1 H7 126.641
C4 C5 H11 116.507 C4 C5 H14 113.047
C4 C6 H12 116.507 C4 C6 H13 113.047
C5 C3 H9 122.981 C5 C4 H10 122.981
C6 C3 H9 122.981 C6 C4 H10 122.981
H11 C5 H14 112.727 H12 C6 H13 112.727

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