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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

HF/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8683 0.0000 -0.4741   0.0000 -0.8683 -0.4741
B2 0.8683 0.0000 -0.4741   0.0000 0.8683 -0.4741
B3 0.0000 1.4459 0.4115   1.4459 0.0000 0.4115
B4 0.0000 -1.4459 0.4115   -1.4459 0.0000 0.4115
H5 -1.3684 0.0000 -1.5383   0.0000 -1.3684 -1.5383
H6 1.3684 0.0000 -1.5383   0.0000 1.3684 -1.5383
H7 -1.3249 0.9265 0.2246   0.9265 -1.3249 0.2246
H8 -1.3249 -0.9265 0.2246   -0.9265 -1.3249 0.2246
H9 1.3249 -0.9265 0.2246   -0.9265 1.3249 0.2246
H10 1.3249 0.9265 0.2246   0.9265 1.3249 0.2246
H11 0.0000 1.4556 1.5945   1.4556 0.0000 1.5945
H12 0.0000 2.4587 -0.1924   2.4587 0.0000 -0.1924
H13 0.0000 -1.4556 1.5945   -1.4556 0.0000 1.5945
H14 0.0000 -2.4587 -0.1924   -2.4587 0.0000 -0.1924
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7366 1.9050 1.9050 1.1759 2.4770 1.2470 1.2470 2.4813 2.4813 2.6743 2.6227 2.6743 2.6227
B2 1.7366 1.9050 1.9050 2.4770 1.1759 2.4813 2.4813 1.2470 1.2470 2.6743 2.6227 2.6743 2.6227
B3 1.9050 1.9050 2.8918 2.7866 2.7866 1.4353 2.7238 2.7238 1.4353 1.1831 1.1791 3.1334 3.9510
B4 1.9050 1.9050 2.8918 2.7866 2.7866 2.7238 1.4353 1.4353 2.7238 3.1334 3.9510 1.1831 1.1791
H5 1.1759 2.4770 2.7866 2.7866 2.7367 1.9921 1.9921 3.3497 3.3497 3.7156 3.1191 3.7156 3.1191
H6 2.4770 1.1759 2.7866 2.7866 2.7367 3.3497 3.3497 1.9921 1.9921 3.7156 3.1191 3.7156 3.1191
H7 1.2470 2.4813 1.4353 2.7238 1.9921 3.3497 1.8531 3.2335 2.6498 1.9779 2.0680 3.0507 3.6591
H8 1.2470 2.4813 2.7238 1.4353 1.9921 3.3497 1.8531 2.6498 3.2335 3.0507 3.6591 1.9779 2.0680
H9 2.4813 1.2470 2.7238 1.4353 3.3497 1.9921 3.2335 2.6498 1.8531 3.0507 3.6591 1.9779 2.0680
H10 2.4813 1.2470 1.4353 2.7238 3.3497 1.9921 2.6498 3.2335 1.8531 1.9779 2.0680 3.0507 3.6591
H11 2.6743 2.6743 1.1831 3.1334 3.7156 3.7156 1.9779 3.0507 3.0507 1.9779 2.0492 2.9111 4.3028
H12 2.6227 2.6227 1.1791 3.9510 3.1191 3.1191 2.0680 3.6591 3.6591 2.0680 2.0492 4.3028 4.9173
H13 2.6743 2.6743 3.1334 1.1831 3.7156 3.7156 3.0507 1.9779 1.9779 3.0507 2.9111 4.3028 2.0492
H14 2.6227 2.6227 3.9510 1.1791 3.1191 3.1191 3.6591 2.0680 2.0680 3.6591 4.3028 4.9173 2.0492
Maximum atom distance is 4.9173Å 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 62.882 B1 B2 B4 62.882
B1 B3 B2 54.235 B1 B4 B2 54.235
B2 B1 B3 62.882 B2 B1 B4 62.882
B3 B1 B4 98.757 B3 B2 B4 98.757
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.167 B1 B2 H9 111.479
B1 B2 H10 111.479 B1 B3 H7 40.891
B1 B3 H10 94.909 B1 B3 H11 118.102
B1 B3 H12 114.448 B1 B4 H8 40.891
B1 B4 H9 94.909 B1 B4 H13 118.102
B1 B4 H14 114.448 B1 H7 B3 90.219
B1 H8 B4 90.219 B2 B1 H5 115.167
B2 B1 H7 111.479 B2 B1 H8 111.479
B2 B3 H7 94.909 B2 B3 H10 40.891
B2 B3 H11 118.102 B2 B3 H12 114.448
B2 B4 H8 94.909 B2 B4 H9 40.891
B2 B4 H13 118.102 B2 B4 H14 114.448
B2 H9 B4 90.219 B2 H10 B3 90.219
B3 B1 H5 127.922 B3 B1 H7 48.890
B3 B1 H8 118.060 B3 B2 H6 127.922
B3 B2 H9 118.060 B3 B2 H10 48.890
B4 B1 H5 127.922 B4 B1 H7 118.060
B4 B1 H8 48.890 B4 B2 H6 127.922
B4 B2 H9 48.890 B4 B2 H10 118.060
H5 B1 H7 110.572 H5 B1 H8 110.572
H6 B2 H9 110.572 H6 B2 H10 110.572
H7 B1 H8 95.973 H7 B3 H10 134.765
H7 B3 H11 97.652 H7 B3 H12 104.130
H8 B4 H9 134.765 H8 B4 H13 97.652
H8 B4 H14 104.130 H9 B2 H10 95.973
H9 B4 H13 97.652 H9 B4 H14 104.130
H10 B3 H11 97.652 H10 B3 H12 104.130
H11 B3 H12 120.338 H13 B4 H14 120.338

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