return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

QCISD(T)/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8652 0.0000 -0.4715   0.0000 -0.8652 -0.4715
B2 0.8652 0.0000 -0.4715   0.0000 0.8652 -0.4715
B3 0.0000 1.3954 0.3977   1.3954 0.0000 0.3977
B4 0.0000 -1.3954 0.3977   -1.3954 0.0000 0.3977
H5 -1.3642 0.0000 -1.5441   0.0000 -1.3642 -1.5441
H6 1.3642 0.0000 -1.5441   0.0000 1.3642 -1.5441
H7 -1.3246 0.9164 0.2545   0.9164 -1.3246 0.2545
H8 -1.3246 -0.9164 0.2545   -0.9164 -1.3246 0.2545
H9 1.3246 -0.9164 0.2545   -0.9164 1.3246 0.2545
H10 1.3246 0.9164 0.2545   0.9164 1.3246 0.2545
H11 0.0000 1.3912 1.5927   1.3912 0.0000 1.5927
H12 0.0000 2.4305 -0.1885   2.4305 0.0000 -0.1885
H13 0.0000 -1.3912 1.5927   -1.3912 0.0000 1.5927
H14 0.0000 -2.4305 -0.1885   -2.4305 0.0000 -0.1885
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7303 1.8577 1.8577 1.1830 2.4739 1.2562 1.2562 2.4824 2.4824 2.6353 2.5954 2.6353 2.5954
B2 1.7303 1.8577 1.8577 2.4739 1.1830 2.4824 2.4824 1.2562 1.2562 2.6353 2.5954 2.6353 2.5954
B3 1.8577 1.8577 2.7908 2.7529 2.7529 1.4158 2.6683 2.6683 1.4158 1.1950 1.1896 3.0320 3.8706
B4 1.8577 1.8577 2.7908 2.7529 2.7529 2.6683 1.4158 1.4158 2.6683 3.0320 3.8706 1.1950 1.1896
H5 1.1830 2.4739 2.7529 2.7529 2.7283 2.0190 2.0190 3.3622 3.3622 3.6927 3.0994 3.6927 3.0994
H6 2.4739 1.1830 2.7529 2.7529 2.7283 3.3622 3.3622 2.0190 2.0190 3.6927 3.0994 3.6927 3.0994
H7 1.2562 2.4824 1.4158 2.6683 2.0190 3.3622 1.8329 3.2215 2.6493 1.9418 2.0600 2.9783 3.6267
H8 1.2562 2.4824 2.6683 1.4158 2.0190 3.3622 1.8329 2.6493 3.2215 2.9783 3.6267 1.9418 2.0600
H9 2.4824 1.2562 2.6683 1.4158 3.3622 2.0190 3.2215 2.6493 1.8329 2.9783 3.6267 1.9418 2.0600
H10 2.4824 1.2562 1.4158 2.6683 3.3622 2.0190 2.6493 3.2215 1.8329 1.9418 2.0600 2.9783 3.6267
H11 2.6353 2.6353 1.1950 3.0320 3.6927 3.6927 1.9418 2.9783 2.9783 1.9418 2.0622 2.7824 4.2164
H12 2.5954 2.5954 1.1896 3.8706 3.0994 3.0994 2.0600 3.6267 3.6267 2.0600 2.0622 4.2164 4.8611
H13 2.6353 2.6353 3.0320 1.1950 3.6927 3.6927 2.9783 1.9418 1.9418 2.9783 2.7824 4.2164 2.0622
H14 2.5954 2.5954 3.8706 1.1896 3.0994 3.0994 3.6267 2.0600 2.0600 3.6267 4.2164 4.8611 2.0622
Maximum atom distance is 4.8611Å 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 62.244 B1 B2 B4 62.244
B1 B3 B2 55.512 B1 B4 B2 55.512
B2 B1 B3 62.244 B2 B1 B4 62.244
B3 B1 B4 97.376 B3 B2 B4 97.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 114.950 B1 B2 H9 111.454
B1 B2 H10 111.454 B1 B3 H7 42.512
B1 B3 H10 97.717 B1 B3 H11 117.727
B1 B3 H12 115.026 B1 B4 H8 42.512
B1 B4 H9 97.717 B1 B4 H13 117.727
B1 B4 H14 115.026 B1 H7 B3 87.882
B1 H8 B4 87.882 B2 B1 H5 114.950
B2 B1 H7 111.454 B2 B1 H8 111.454
B2 B3 H7 97.717 B2 B3 H10 42.512
B2 B3 H11 117.727 B2 B3 H12 115.026
B2 B4 H8 97.717 B2 B4 H9 42.512
B2 B4 H13 117.727 B2 B4 H14 115.026
B2 H9 B4 87.882 B2 H10 B3 87.882
B3 B1 H5 128.366 B3 B1 H7 49.606
B3 B1 H8 116.607 B3 B2 H6 128.366
B3 B2 H9 116.607 B3 B2 H10 49.606
B4 B1 H5 128.366 B4 B1 H7 116.607
B4 B1 H8 49.606 B4 B2 H6 128.366
B4 B2 H9 49.606 B4 B2 H10 116.607
H5 B1 H7 111.699 H5 B1 H8 111.699
H6 B2 H9 111.699 H6 B2 H10 111.699
H7 B1 H8 93.691 H7 B3 H10 138.648
H7 B3 H11 95.737 H7 B3 H12 104.153
H8 B4 H9 138.648 H8 B4 H13 95.737
H8 B4 H14 104.153 H9 B2 H10 93.691
H9 B4 H13 95.737 H9 B4 H14 104.153
H10 B3 H11 95.737 H10 B3 H12 104.153
H11 B3 H12 119.725 H13 B4 H14 119.725

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