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Geometry for Li2O (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

HSEh1PBE/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8575 0.0000 -0.4625   0.0000 -0.8575 -0.4625
B2 0.8575 0.0000 -0.4625   0.0000 0.8575 -0.4625
B3 0.0000 1.3910 0.3850   1.3910 0.0000 0.3850
B4 0.0000 -1.3910 0.3850   -1.3910 0.0000 0.3850
H5 -1.3729 0.0000 -1.5313   0.0000 -1.3729 -1.5313
H6 1.3729 0.0000 -1.5313   0.0000 1.3729 -1.5313
H7 -1.3228 0.9130 0.2731   0.9130 -1.3228 0.2731
H8 -1.3228 -0.9130 0.2731   -0.9130 -1.3228 0.2731
H9 1.3228 -0.9130 0.2731   -0.9130 1.3228 0.2731
H10 1.3228 0.9130 0.2731   0.9130 1.3228 0.2731
H11 0.0000 1.4226 1.5838   1.4226 0.0000 1.5838
H12 0.0000 2.4243 -0.2116   2.4243 0.0000 -0.2116
H13 0.0000 -1.4226 1.5838   -1.4226 0.0000 1.5838
H14 0.0000 -2.4243 -0.2116   -2.4243 0.0000 -0.2116
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7151 1.8408 1.8408 1.1866 2.4733 1.2613 1.2613 2.4755 2.4755 2.6356 2.5837 2.6356 2.5837
B2 1.7151 1.8408 1.8408 2.4733 1.1866 2.4755 2.4755 1.2613 1.2613 2.6356 2.5837 2.6356 2.5837
B3 1.8408 1.8408 2.7819 2.7371 2.7371 1.4109 2.6590 2.6590 1.4109 1.1992 1.1932 3.0583 3.8616
B4 1.8408 1.8408 2.7819 2.7371 2.7371 2.6590 1.4109 1.4109 2.6590 3.0583 3.8616 1.1992 1.1932
H5 1.1866 2.4733 2.7371 2.7371 2.7457 2.0228 2.0228 3.3698 3.3698 3.6895 3.0828 3.6895 3.0828
H6 2.4733 1.1866 2.7371 2.7371 2.7457 3.3698 3.3698 2.0228 2.0228 3.6895 3.0828 3.6895 3.0828
H7 1.2613 2.4755 1.4109 2.6590 2.0228 3.3698 1.8259 3.2145 2.6455 1.9307 2.0661 2.9871 3.6224
H8 1.2613 2.4755 2.6590 1.4109 2.0228 3.3698 1.8259 2.6455 3.2145 2.9871 3.6224 1.9307 2.0661
H9 2.4755 1.2613 2.6590 1.4109 3.3698 2.0228 3.2145 2.6455 1.8259 2.9871 3.6224 1.9307 2.0661
H10 2.4755 1.2613 1.4109 2.6590 3.3698 2.0228 2.6455 3.2145 1.8259 1.9307 2.0661 2.9871 3.6224
H11 2.6356 2.6356 1.1992 3.0583 3.6895 3.6895 1.9307 2.9871 2.9871 1.9307 2.0559 2.8452 4.2453
H12 2.5837 2.5837 1.1932 3.8616 3.0828 3.0828 2.0661 3.6224 3.6224 2.0661 2.0559 4.2453 4.8486
H13 2.6356 2.6356 3.0583 1.1992 3.6895 3.6895 2.9871 1.9307 1.9307 2.9871 2.8452 4.2453 2.0559
H14 2.5837 2.5837 3.8616 1.1932 3.0828 3.0828 3.6224 2.0661 2.0661 3.6224 4.2453 4.8486 2.0559
Maximum atom distance is 4.8486Å 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 62.234 B1 B2 B4 62.234
B1 B3 B2 55.532 B1 B4 B2 55.532
B2 B1 B3 62.234 B2 B1 B4 62.234
B3 B1 B4 98.163 B3 B2 B4 98.163
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.741 B1 B2 H9 111.644
B1 B2 H10 111.644 B1 B3 H7 43.174
B1 B3 H10 98.292 B1 B3 H11 118.697
B1 B3 H12 115.100 B1 B4 H8 43.174
B1 B4 H9 98.292 B1 B4 H13 118.697
B1 B4 H14 115.100 B1 H7 B3 86.887
B1 H8 B4 86.887 B2 B1 H5 115.741
B2 B1 H7 111.644 B2 B1 H8 111.644
B2 B3 H7 98.292 B2 B3 H10 43.174
B2 B3 H11 118.697 B2 B3 H12 115.100
B2 B4 H8 98.292 B2 B4 H9 43.174
B2 B4 H13 118.697 B2 B4 H14 115.100
B2 H9 B4 86.887 B2 H10 B3 86.887
B3 B1 H5 128.101 B3 B1 H7 49.939
B3 B1 H8 116.761 B3 B2 H6 128.101
B3 B2 H9 116.761 B3 B2 H10 49.939
B4 B1 H5 128.101 B4 B1 H7 116.761
B4 B1 H8 49.939 B4 B2 H6 128.101
B4 B2 H9 49.939 B4 B2 H10 116.761
H5 B1 H7 111.414 H5 B1 H8 111.414
H6 B2 H9 111.414 H6 B2 H10 111.414
H7 B1 H8 92.738 H7 B3 H10 139.275
H7 B3 H11 95.063 H7 B3 H12 104.699
H8 B4 H9 139.275 H8 B4 H13 95.063
H8 B4 H14 104.699 H9 B2 H10 92.738
H9 B4 H13 95.063 H9 B4 H14 104.699
H10 B3 H11 95.063 H10 B3 H12 104.699
H11 B3 H12 118.488 H13 B4 H14 118.488

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