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Geometry for C4H6 (Bicyclo[1.1.0]butane) 1A1 C2V

1910171554
InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2 INChIKey=LASLVGACQUUOEB-UHFFFAOYSA-N

B97D3/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7456 0.0000 -0.3139   0.0000 0.7456 -0.3139
C2 -0.7456 0.0000 -0.3139   0.0000 -0.7456 -0.3139
C3 0.0000 1.1377 0.3119   1.1377 0.0000 0.3119
C4 0.0000 -1.1377 0.3119   -1.1377 0.0000 0.3119
H5 1.4198 0.0000 -1.1593   0.0000 1.4198 -1.1593
H6 -1.4198 0.0000 -1.1593   0.0000 -1.4198 -1.1593
H7 0.0000 2.0828 -0.2304   2.0828 0.0000 -0.2304
H8 0.0000 -2.0828 -0.2304   -2.0828 0.0000 -0.2304
H9 0.0000 1.2411 1.4016   1.2411 0.0000 1.4016
H10 0.0000 -1.2411 1.4016   -1.2411 0.0000 1.4016
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4913 1.4973 1.4973 1.0812 2.3245 2.2138 2.2138 2.2449 2.2449
C2 1.4913 1.4973 1.4973 2.3245 1.0812 2.2138 2.2138 2.2449 2.2449
C3 1.4973 1.4973 2.2754 2.3398 2.3398 1.0897 3.2659 1.0946 2.6165
C4 1.4973 1.4973 2.2754 2.3398 2.3398 3.2659 1.0897 2.6165 1.0946
H5 1.0812 2.3245 2.3398 2.3398 2.8395 2.6864 2.6864 3.1803 3.1803
H6 2.3245 1.0812 2.3398 2.3398 2.8395 2.6864 2.6864 3.1803 3.1803
H7 2.2138 2.2138 1.0897 3.2659 2.6864 2.6864 4.1657 1.8363 3.7029
H8 2.2138 2.2138 3.2659 1.0897 2.6864 2.6864 4.1657 3.7029 1.8363
H9 2.2449 2.2449 1.0946 2.6165 3.1803 3.1803 1.8363 3.7029 2.4821
H10 2.2449 2.2449 2.6165 1.0946 3.1803 3.1803 3.7029 1.8363 2.4821
Maximum atom distance is 4.1657Å between atoms H7 and H8.
picture of Bicyclo[1.1.0]butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.134 C1 C2 C4 60.134
C1 C3 C2 59.732 C1 C4 C2 59.732
C2 C1 C3 60.134 C2 C1 C4 60.134
C3 C1 C4 98.896 C3 C2 C4 98.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 128.570 C1 C3 H7 116.809
C1 C3 H9 119.200 C1 C4 H8 116.809
C1 C4 H10 119.200 C2 C1 H5 128.570
C2 C3 H7 116.809 C2 C3 H9 119.200
C2 C4 H8 116.809 C2 C4 H10 119.200
C3 C1 H5 129.588 C3 C2 H6 129.588
C4 C1 H5 129.588 C4 C2 H6 129.588
H7 C3 H9 114.428 H8 C4 H10 114.428

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