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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

B3LYP/aug-cc-pVQZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8582 0.0000 -0.4600   0.0000 -0.8582 -0.4600
B2 0.8582 0.0000 -0.4600   0.0000 0.8582 -0.4600
B3 0.0000 1.4088 0.3876   1.4088 0.0000 0.3876
B4 0.0000 -1.4088 0.3876   -1.4088 0.0000 0.3876
H5 -1.3703 0.0000 -1.5224   0.0000 -1.3703 -1.5224
H6 1.3703 0.0000 -1.5224   0.0000 1.3703 -1.5224
H7 -1.3144 0.9167 0.2644   0.9167 -1.3144 0.2644
H8 -1.3144 -0.9167 0.2644   -0.9167 -1.3144 0.2644
H9 1.3144 -0.9167 0.2644   -0.9167 1.3144 0.2644
H10 1.3144 0.9167 0.2644   0.9167 1.3144 0.2644
H11 0.0000 1.4526 1.5768   1.4526 0.0000 1.5768
H12 0.0000 2.4252 -0.2211   2.4252 0.0000 -0.2211
H13 0.0000 -1.4526 1.5768   -1.4526 0.0000 1.5768
H14 0.0000 -2.4252 -0.2211   -2.4252 0.0000 -0.2211
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7164 1.8546 1.8546 1.1795 2.4688 1.2543 1.2543 2.4668 2.4668 2.6448 2.5836 2.6448 2.5836
B2 1.7164 1.8546 1.8546 2.4688 1.1795 2.4668 2.4668 1.2543 1.2543 2.6448 2.5836 2.6448 2.5836
B3 1.8546 1.8546 2.8176 2.7406 2.7406 1.4089 2.6741 2.6741 1.4089 1.1900 1.1847 3.0987 3.8820
B4 1.8546 1.8546 2.8176 2.7406 2.7406 2.6741 1.4089 1.4089 2.6741 3.0987 3.8820 1.1900 1.1847
H5 1.1795 2.4688 2.7406 2.7406 2.7407 2.0090 2.0090 3.3527 3.3527 3.6869 3.0745 3.6869 3.0745
H6 2.4688 1.1795 2.7406 2.7406 2.7407 3.3527 3.3527 2.0090 2.0090 3.6869 3.0745 3.6869 3.0745
H7 1.2543 2.4668 1.4089 2.6741 2.0090 3.3527 1.8334 3.2050 2.6288 1.9332 2.0588 3.0106 3.6237
H8 1.2543 2.4668 2.6741 1.4089 2.0090 3.3527 1.8334 2.6288 3.2050 3.0106 3.6237 1.9332 2.0588
H9 2.4668 1.2543 2.6741 1.4089 3.3527 2.0090 3.2050 2.6288 1.8334 3.0106 3.6237 1.9332 2.0588
H10 2.4668 1.2543 1.4089 2.6741 3.3527 2.0090 2.6288 3.2050 1.8334 1.9332 2.0588 3.0106 3.6237
H11 2.6448 2.6448 1.1900 3.0987 3.6869 3.6869 1.9332 3.0106 3.0106 1.9332 2.0441 2.9053 4.2743
H12 2.5836 2.5836 1.1847 3.8820 3.0745 3.0745 2.0588 3.6237 3.6237 2.0588 2.0441 4.2743 4.8503
H13 2.6448 2.6448 3.0987 1.1900 3.6869 3.6869 3.0106 1.9332 1.9332 3.0106 2.9053 4.2743 2.0441
H14 2.5836 2.5836 3.8820 1.1847 3.0745 3.0745 3.6237 2.0588 2.0588 3.6237 4.2743 4.8503 2.0441
Maximum atom distance is 4.8503Å 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 62.436 B1 B2 B4 62.436
B1 B3 B2 55.127 B1 B4 B2 55.127
B2 B1 B3 62.436 B2 B1 B4 62.436
B3 B1 B4 98.862 B3 B2 B4 98.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.735 B1 B2 H9 111.328
B1 B2 H10 111.328 B1 B3 H7 42.525
B1 B3 H10 97.263 B1 B3 H11 118.990
B1 B3 H12 114.637 B1 B4 H8 42.525
B1 B4 H9 97.263 B1 B4 H13 118.990
B1 B4 H14 114.637 B1 H7 B3 88.078
B1 H8 B4 88.078 B2 B1 H5 115.735
B2 B1 H7 111.328 B2 B1 H8 111.328
B2 B3 H7 97.263 B2 B3 H10 42.525
B2 B3 H11 118.990 B2 B3 H12 114.637
B2 B4 H8 97.263 B2 B4 H9 42.525
B2 B4 H13 118.990 B2 B4 H14 114.637
B2 H9 B4 88.078 B2 H10 B3 88.078
B3 B1 H5 127.777 B3 B1 H7 49.397
B3 B1 H8 117.360 B3 B2 H6 127.777
B3 B2 H9 117.360 B3 B2 H10 49.397
B4 B1 H5 127.777 B4 B1 H7 117.360
B4 B1 H8 49.397 B4 B2 H6 127.777
B4 B2 H9 49.397 B4 B2 H10 117.360
H5 B1 H7 111.241 H5 B1 H8 111.241
H6 B2 H9 111.241 H6 B2 H10 111.241
H7 B1 H8 93.922 H7 B3 H10 137.793
H7 B3 H11 95.754 H7 B3 H12 104.757
H8 B4 H9 137.793 H8 B4 H13 95.754
H8 B4 H14 104.757 H9 B2 H10 93.922
H9 B4 H13 95.754 H9 B4 H14 104.757
H10 B3 H11 95.754 H10 B3 H12 104.757
H11 B3 H12 118.808 H13 B4 H14 118.808

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