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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8593 0.0000 -0.4636   0.0000 -0.8593 -0.4636
B2 0.8593 0.0000 -0.4636   0.0000 0.8593 -0.4636
B3 0.0000 1.3957 0.3890   1.3957 0.0000 0.3890
B4 0.0000 -1.3957 0.3890   -1.3957 0.0000 0.3890
H5 -1.3725 0.0000 -1.5353   0.0000 -1.3725 -1.5353
H6 1.3725 0.0000 -1.5353   0.0000 1.3725 -1.5353
H7 -1.3262 0.9179 0.2642   0.9179 -1.3262 0.2642
H8 -1.3262 -0.9179 0.2642   -0.9179 -1.3262 0.2642
H9 1.3262 -0.9179 0.2642   -0.9179 1.3262 0.2642
H10 1.3262 0.9179 0.2642   0.9179 1.3262 0.2642
H11 0.0000 1.4240 1.5880   1.4240 0.0000 1.5880
H12 0.0000 2.4296 -0.2082   2.4296 0.0000 -0.2082
H13 0.0000 -1.4240 1.5880   -1.4240 0.0000 1.5880
H14 0.0000 -2.4296 -0.2082   -2.4296 0.0000 -0.2082
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7186 1.8475 1.8475 1.1882 2.4757 1.2610 1.2610 2.4796 2.4796 2.6411 2.5897 2.6411 2.5897
B2 1.7186 1.8475 1.8475 2.4757 1.1882 2.4796 2.4796 1.2610 1.2610 2.6411 2.5897 2.6411 2.5897
B3 1.8475 1.8475 2.7914 2.7449 2.7449 1.4152 2.6696 2.6696 1.4152 1.1993 1.1940 3.0640 3.8716
B4 1.8475 1.8475 2.7914 2.7449 2.7449 2.6696 1.4152 1.4152 2.6696 3.0640 3.8716 1.1993 1.1940
H5 1.1882 2.4757 2.7449 2.7449 2.7449 2.0205 2.0205 3.3709 3.3709 3.6968 3.0900 3.6968 3.0900
H6 2.4757 1.1882 2.7449 2.7449 2.7449 3.3709 3.3709 2.0205 2.0205 3.6968 3.0900 3.6968 3.0900
H7 1.2610 2.4796 1.4152 2.6696 2.0205 3.3709 1.8358 3.2257 2.6524 1.9410 2.0657 2.9993 3.6315
H8 1.2610 2.4796 2.6696 1.4152 2.0205 3.3709 1.8358 2.6524 3.2257 2.9993 3.6315 1.9410 2.0657
H9 2.4796 1.2610 2.6696 1.4152 3.3709 2.0205 3.2257 2.6524 1.8358 2.9993 3.6315 1.9410 2.0657
H10 2.4796 1.2610 1.4152 2.6696 3.3709 2.0205 2.6524 3.2257 1.8358 1.9410 2.0657 2.9993 3.6315
H11 2.6411 2.6411 1.1993 3.0640 3.6968 3.6968 1.9410 2.9993 2.9993 1.9410 2.0585 2.8480 4.2516
H12 2.5897 2.5897 1.1940 3.8716 3.0900 3.0900 2.0657 3.6315 3.6315 2.0657 2.0585 4.2516 4.8592
H13 2.6411 2.6411 3.0640 1.1993 3.6968 3.6968 2.9993 1.9410 1.9410 2.9993 2.8480 4.2516 2.0585
H14 2.5897 2.5897 3.8716 1.1940 3.0900 3.0900 3.6315 2.0657 2.0657 3.6315 4.2516 4.8592 2.0585
Maximum atom distance is 4.8592Å 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 62.282 B1 B2 B4 62.282
B1 B3 B2 55.435 B1 B4 B2 55.435
B2 B1 B3 62.282 B2 B1 B4 62.282
B3 B1 B4 98.129 B3 B2 B4 98.129
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.587 B1 B2 H9 111.731
B1 B2 H10 111.731 B1 B3 H7 42.975
B1 B3 H10 98.053 B1 B3 H11 118.632
B1 B3 H12 115.046 B1 B4 H8 42.975
B1 B4 H9 98.053 B1 B4 H13 118.632
B1 B4 H14 115.046 B1 H7 B3 87.117
B1 H8 B4 87.117 B2 B1 H5 115.587
B2 B1 H7 111.731 B2 B1 H8 111.731
B2 B3 H7 98.053 B2 B3 H10 42.975
B2 B3 H11 118.632 B2 B3 H12 115.046
B2 B4 H8 98.053 B2 B4 H9 42.975
B2 B4 H13 118.632 B2 B4 H14 115.046
B2 H9 B4 87.117 B2 H10 B3 87.117
B3 B1 H5 128.105 B3 B1 H7 49.908
B3 B1 H8 117.114 B3 B2 H6 128.105
B3 B2 H9 117.114 B3 B2 H10 49.908
B4 B1 H5 128.105 B4 B1 H7 117.114
B4 B1 H8 49.908 B4 B2 H6 128.105
B4 B2 H9 49.908 B4 B2 H10 117.114
H5 B1 H7 111.139 H5 B1 H8 111.139
H6 B2 H9 111.139 H6 B2 H10 111.139
H7 B1 H8 93.421 H7 B3 H10 139.151
H7 B3 H11 95.518 H7 B3 H12 104.374
H8 B4 H9 139.151 H8 B4 H13 95.518
H8 B4 H14 104.374 H9 B2 H10 93.421
H9 B4 H13 95.518 H9 B4 H14 104.374
H10 B3 H11 95.518 H10 B3 H12 104.374
H11 B3 H12 118.659 H13 B4 H14 118.659

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