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Geometry for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene) 1Ag D2H

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

QCISD/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6681 0.0000   0.0000 0.6681 0.0000
C2 0.0000 -0.6681 0.0000   0.0000 -0.6681 0.0000
C3 1.5679 -0.8290 0.0000   1.5679 -0.8290 0.0000
C4 1.5679 0.8290 0.0000   1.5679 0.8290 0.0000
C5 -1.5679 0.8290 0.0000   -1.5679 0.8290 0.0000
C6 -1.5679 -0.8290 0.0000   -1.5679 -0.8290 0.0000
H7 -2.0064 -1.2678 0.9042   -2.0064 -1.2678 0.9042
H8 -2.0064 -1.2678 -0.9042   -2.0064 -1.2678 -0.9042
H9 -2.0064 1.2678 0.9042   -2.0064 1.2678 0.9042
H10 -2.0064 1.2678 -0.9042   -2.0064 1.2678 -0.9042
H11 2.0064 -1.2678 0.9042   2.0064 -1.2678 0.9042
H12 2.0064 -1.2678 -0.9042   2.0064 -1.2678 -0.9042
H13 2.0064 1.2678 0.9042   2.0064 1.2678 0.9042
H14 2.0064 1.2678 -0.9042   2.0064 1.2678 -0.9042
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3361 2.1678 1.5761 1.5761 2.1678 2.9311 2.9311 2.2811 2.2811 2.9311 2.9311 2.2811 2.2811
C2 1.3361 1.5761 2.1678 2.1678 1.5761 2.2811 2.2811 2.9311 2.9311 2.2811 2.2811 2.9311 2.9311
C3 2.1678 1.5761 1.6579 3.5471 3.1358 3.7130 3.7130 4.2415 4.2415 1.0966 1.0966 2.3252 2.3252
C4 1.5761 2.1678 1.6579 3.1358 3.5471 4.2415 4.2415 3.7130 3.7130 2.3252 2.3252 1.0966 1.0966
C5 1.5761 2.1678 3.5471 3.1358 1.6579 2.3252 2.3252 1.0966 1.0966 4.2415 4.2415 3.7130 3.7130
C6 2.1678 1.5761 3.1358 3.5471 1.6579 1.0966 1.0966 2.3252 2.3252 3.7130 3.7130 4.2415 4.2415
H7 2.9311 2.2811 3.7130 4.2415 2.3252 1.0966 1.8085 2.5357 3.1145 4.0129 4.4016 4.7469 5.0797
H8 2.9311 2.2811 3.7130 4.2415 2.3252 1.0966 1.8085 3.1145 2.5357 4.4016 4.0129 5.0797 4.7469
H9 2.2811 2.9311 4.2415 3.7130 1.0966 2.3252 2.5357 3.1145 1.8085 4.7469 5.0797 4.0129 4.4016
H10 2.2811 2.9311 4.2415 3.7130 1.0966 2.3252 3.1145 2.5357 1.8085 5.0797 4.7469 4.4016 4.0129
H11 2.9311 2.2811 1.0966 2.3252 4.2415 3.7130 4.0129 4.4016 4.7469 5.0797 1.8085 2.5357 3.1145
H12 2.9311 2.2811 1.0966 2.3252 4.2415 3.7130 4.4016 4.0129 5.0797 4.7469 1.8085 3.1145 2.5357
H13 2.2811 2.9311 2.3252 1.0966 3.7130 4.2415 4.7469 5.0797 4.0129 4.4016 2.5357 3.1145 1.8085
H14 2.2811 2.9311 2.3252 1.0966 3.7130 4.2415 5.0797 4.7469 4.4016 4.0129 3.1145 2.5357 1.8085
Maximum atom distance is 5.0797Å between atoms H7 and H14.
picture of Bicyclo[2.2.0]hex-1(4)-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 95.859 C1 C2 C6 95.859
C1 C4 C3 84.141 C1 C5 C6 84.141
C2 C1 C4 95.859 C2 C1 C5 95.859
C2 C3 C4 84.141 C2 C6 C5 84.141
C3 C2 C6 168.281 C4 C1 C5 168.281
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H13 116.019 C1 C4 H14 116.019
C1 C5 H9 116.019 C1 C5 H10 116.019
C2 C3 H11 116.019 C2 C3 H12 116.019
C2 C6 H7 116.019 C2 C6 H8 116.019
C3 C4 H13 113.591 C3 C4 H14 113.591
C4 C3 H11 113.591 C4 C3 H12 113.591
C5 C6 H7 113.591 C5 C6 H8 113.591
C6 C5 H9 113.591 C6 C5 H10 113.591
H7 C6 H8 111.090 H9 C5 H10 111.090
H11 C3 H12 111.090 H13 C4 H14 111.090

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