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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/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8719 0.0000 -0.4720   0.0000 -0.8719 -0.4720
B2 0.8719 0.0000 -0.4720   0.0000 0.8719 -0.4720
B3 0.0000 1.4393 0.4061   1.4393 0.0000 0.4061
B4 0.0000 -1.4393 0.4061   -1.4393 0.0000 0.4061
H5 -1.3791 0.0000 -1.5375   0.0000 -1.3791 -1.5375
H6 1.3791 0.0000 -1.5375   0.0000 1.3791 -1.5375
H7 -1.3229 0.9246 0.2429   0.9246 -1.3229 0.2429
H8 -1.3229 -0.9246 0.2429   -0.9246 -1.3229 0.2429
H9 1.3229 -0.9246 0.2429   -0.9246 1.3229 0.2429
H10 1.3229 0.9246 0.2429   0.9246 1.3229 0.2429
H11 0.0000 1.4652 1.5938   1.4652 0.0000 1.5938
H12 0.0000 2.4491 -0.2128   2.4491 0.0000 -0.2128
H13 0.0000 -1.4652 1.5938   -1.4652 0.0000 1.5938
H14 0.0000 -2.4491 -0.2128   -2.4491 0.0000 -0.2128
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7439 1.8981 1.8981 1.1801 2.4905 1.2527 1.2527 2.4866 2.4866 2.6785 2.6126 2.6785 2.6126
B2 1.7439 1.8981 1.8981 2.4905 1.1801 2.4866 2.4866 1.2527 1.2527 2.6785 2.6126 2.6785 2.6126
B3 1.8981 1.8981 2.8786 2.7840 2.7840 1.4288 2.7138 2.7138 1.4288 1.1880 1.1843 3.1380 3.9373
B4 1.8981 1.8981 2.8786 2.7840 2.7840 2.7138 1.4288 1.4288 2.7138 3.1380 3.9373 1.1880 1.1843
H5 1.1801 2.4905 2.7840 2.7840 2.7581 2.0069 2.0069 3.3653 3.3653 3.7221 3.1072 3.7221 3.1072
H6 2.4905 1.1801 2.7840 2.7840 2.7581 3.3653 3.3653 2.0069 2.0069 3.7221 3.1072 3.7221 3.1072
H7 1.2527 2.4866 1.4288 2.7138 2.0069 3.3653 1.8493 3.2280 2.6457 1.9665 2.0692 3.0474 3.6523
H8 1.2527 2.4866 2.7138 1.4288 2.0069 3.3653 1.8493 2.6457 3.2280 3.0474 3.6523 1.9665 2.0692
H9 2.4866 1.2527 2.7138 1.4288 3.3653 2.0069 3.2280 2.6457 1.8493 3.0474 3.6523 1.9665 2.0692
H10 2.4866 1.2527 1.4288 2.7138 3.3653 2.0069 2.6457 3.2280 1.8493 1.9665 2.0692 3.0474 3.6523
H11 2.6785 2.6785 1.1880 3.1380 3.7221 3.7221 1.9665 3.0474 3.0474 1.9665 2.0571 2.9305 4.3111
H12 2.6126 2.6126 1.1843 3.9373 3.1072 3.1072 2.0692 3.6523 3.6523 2.0692 2.0571 4.3111 4.8982
H13 2.6785 2.6785 3.1380 1.1880 3.7221 3.7221 3.0474 1.9665 1.9665 3.0474 2.9305 4.3111 2.0571
H14 2.6126 2.6126 3.9373 1.1843 3.1072 3.1072 3.6523 2.0692 2.0692 3.6523 4.3111 4.8982 2.0571
Maximum atom distance is 4.8982Å 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 62.653 B1 B2 B4 62.653
B1 B3 B2 54.693 B1 B4 B2 54.693
B2 B1 B3 62.653 B2 B1 B4 62.653
B3 B1 B4 98.626 B3 B2 B4 98.626
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.452 B1 B2 H9 111.098
B1 B2 H10 111.098 B1 B3 H7 41.297
B1 B3 H10 95.700 B1 B3 H11 118.622
B1 B3 H12 113.878 B1 B4 H8 41.297
B1 B4 H9 95.700 B1 B4 H13 118.622
B1 B4 H14 113.878 B1 H7 B3 89.874
B1 H8 B4 89.874 B2 B1 H5 115.452
B2 B1 H7 111.098 B2 B1 H8 111.098
B2 B3 H7 95.700 B2 B3 H10 41.297
B2 B3 H11 118.622 B2 B3 H12 113.878
B2 B4 H8 95.700 B2 B4 H9 41.297
B2 B4 H13 118.622 B2 B4 H14 113.878
B2 H9 B4 89.874 B2 H10 B3 89.874
B3 B1 H5 127.960 B3 B1 H7 48.829
B3 B1 H8 117.457 B3 B2 H6 127.960
B3 B2 H9 117.457 B3 B2 H10 48.829
B4 B1 H5 127.960 B4 B1 H7 117.457
B4 B1 H8 48.829 B4 B2 H6 127.960
B4 B2 H9 48.829 B4 B2 H10 117.457
H5 B1 H7 111.134 H5 B1 H8 111.134
H6 B2 H9 111.134 H6 B2 H10 111.134
H7 B1 H8 95.142 H7 B3 H10 135.593
H7 B3 H11 97.011 H7 B3 H12 104.325
H8 B4 H9 135.593 H8 B4 H13 97.011
H8 B4 H14 104.325 H9 B2 H10 95.142
H9 B4 H13 97.011 H9 B4 H14 104.325
H10 B3 H11 97.011 H10 B3 H12 104.325
H11 B3 H12 120.253 H13 B4 H14 120.253

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