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Geometry for B4H10 (Tetraborane(10)) 1A1 C2V

1910171554
InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2 INChIKey=WEYOKDYZYYMRSQ-UHFFFAOYSA-N

mPW1PW91/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8556 0.0000 -0.4612   0.0000 -0.8556 -0.4612
B2 0.8556 0.0000 -0.4612   0.0000 0.8556 -0.4612
B3 0.0000 1.3906 0.3844   1.3906 0.0000 0.3844
B4 0.0000 -1.3906 0.3844   -1.3906 0.0000 0.3844
H5 -1.3680 0.0000 -1.5265   0.0000 -1.3680 -1.5265
H6 1.3680 0.0000 -1.5265   0.0000 1.3680 -1.5265
H7 -1.3194 0.9122 0.2719   0.9122 -1.3194 0.2719
H8 -1.3194 -0.9122 0.2719   -0.9122 -1.3194 0.2719
H9 1.3194 -0.9122 0.2719   -0.9122 1.3194 0.2719
H10 1.3194 0.9122 0.2719   0.9122 1.3194 0.2719
H11 0.0000 1.4230 1.5785   1.4230 0.0000 1.5785
H12 0.0000 2.4188 -0.2117   2.4188 0.0000 -0.2117
H13 0.0000 -1.4230 1.5785   -1.4230 0.0000 1.5785
H14 0.0000 -2.4188 -0.2117   -2.4188 0.0000 -0.2117
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7113 1.8387 1.8387 1.1822 2.4656 1.2588 1.2588 2.4698 2.4698 2.6300 2.5778 2.6300 2.5778
B2 1.7113 1.8387 1.8387 2.4656 1.1822 2.4698 2.4698 1.2588 1.2588 2.6300 2.5778 2.6300 2.5778
B3 1.8387 1.8387 2.7812 2.7307 2.7307 1.4079 2.6564 2.6564 1.4079 1.1946 1.1885 3.0565 3.8558
B4 1.8387 1.8387 2.7812 2.7307 2.7307 2.6564 1.4079 1.4079 2.6564 3.0565 3.8558 1.1946 1.1885
H5 1.1822 2.4656 2.7307 2.7307 2.7359 2.0171 2.0171 3.3598 3.3598 3.6793 3.0742 3.6793 3.0742
H6 2.4656 1.1822 2.7307 2.7307 2.7359 3.3598 3.3598 2.0171 2.0171 3.6793 3.0742 3.6793 3.0742
H7 1.2588 2.4698 1.4079 2.6564 2.0171 3.3598 1.8244 3.2080 2.6388 1.9258 2.0602 2.9834 3.6153
H8 1.2588 2.4698 2.6564 1.4079 2.0171 3.3598 1.8244 2.6388 3.2080 2.9834 3.6153 1.9258 2.0602
H9 2.4698 1.2588 2.6564 1.4079 3.3598 2.0171 3.2080 2.6388 1.8244 2.9834 3.6153 1.9258 2.0602
H10 2.4698 1.2588 1.4079 2.6564 3.3598 2.0171 2.6388 3.2080 1.8244 1.9258 2.0602 2.9834 3.6153
H11 2.6300 2.6300 1.1946 3.0565 3.6793 3.6793 1.9258 2.9834 2.9834 1.9258 2.0485 2.8459 4.2384
H12 2.5778 2.5778 1.1885 3.8558 3.0742 3.0742 2.0602 3.6153 3.6153 2.0602 2.0485 4.2384 4.8377
H13 2.6300 2.6300 3.0565 1.1946 3.6793 3.6793 2.9834 1.9258 1.9258 2.9834 2.8459 4.2384 2.0485
H14 2.5778 2.5778 3.8558 1.1885 3.0742 3.0742 3.6153 2.0602 2.0602 3.6153 4.2384 4.8377 2.0485
Maximum atom distance is 4.8377Å between atoms H12 and H14.
picture of Tetraborane(10)
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 B3 62.267 B1 B2 B4 62.267
B1 B3 B2 55.466 B1 B4 B2 55.466
B2 B1 B3 62.267 B2 B1 B4 62.267
B3 B1 B4 98.278 B3 B2 B4 98.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.682 B1 B2 H9 111.618
B1 B2 H10 111.618 B1 B3 H7 43.131
B1 B3 H10 98.185 B1 B3 H11 118.697
B1 B3 H12 115.069 B1 B4 H8 43.131
B1 B4 H9 98.185 B1 B4 H13 118.697
B1 B4 H14 115.069 B1 H7 B3 86.991
B1 H8 B4 86.991 B2 B1 H5 115.682
B2 B1 H7 111.618 B2 B1 H8 111.618
B2 B3 H7 98.185 B2 B3 H10 43.131
B2 B3 H11 118.697 B2 B3 H12 115.069
B2 B4 H8 98.185 B2 B4 H9 43.131
B2 B4 H13 118.697 B2 B4 H14 115.069
B2 H9 B4 86.991 B2 H10 B3 86.991
B3 B1 H5 128.031 B3 B1 H7 49.878
B3 B1 H8 116.854 B3 B2 H6 128.031
B3 B2 H9 116.854 B3 B2 H10 49.878
B4 B1 H5 128.031 B4 B1 H7 116.854
B4 B1 H8 49.878 B4 B2 H6 128.031
B4 B2 H9 49.878 B4 B2 H10 116.854
H5 B1 H7 111.417 H5 B1 H8 111.417
H6 B2 H9 111.417 H6 B2 H10 111.417
H7 B1 H8 92.883 H7 B3 H10 139.142
H7 B3 H11 95.110 H7 B3 H12 104.709
H8 B4 H9 139.142 H8 B4 H13 95.110
H8 B4 H14 104.709 H9 B2 H10 92.883
H9 B4 H13 95.110 H9 B4 H14 104.709
H10 B3 H11 95.110 H10 B3 H12 104.709
H11 B3 H12 118.546 H13 B4 H14 118.546

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