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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

B1B95/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8563 0.0000 -0.4732   0.0000 -0.8563 -0.4732
B2 0.8563 0.0000 -0.4732   0.0000 0.8563 -0.4732
B3 0.0000 1.4015 0.4069   1.4015 0.0000 0.4069
B4 0.0000 -1.4015 0.4069   -1.4015 0.0000 0.4069
H5 -1.3279 0.0000 -1.5309   0.0000 -1.3279 -1.5309
H6 1.3279 0.0000 -1.5309   0.0000 1.3279 -1.5309
H7 -1.3536 0.9212 0.2225   0.9212 -1.3536 0.2225
H8 -1.3536 -0.9212 0.2225   -0.9212 -1.3536 0.2225
H9 1.3536 -0.9212 0.2225   -0.9212 1.3536 0.2225
H10 1.3536 0.9212 0.2225   0.9212 1.3536 0.2225
H11 0.0000 1.3771 1.5734   1.3771 0.0000 1.5734
H12 0.0000 2.4196 -0.1560   2.4196 0.0000 -0.1560
H13 0.0000 -1.3771 1.5734   -1.3771 0.0000 1.5734
H14 0.0000 -2.4196 -0.1560   -2.4196 0.0000 -0.1560
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7127 1.8633 1.8633 1.1581 2.4269 1.2569 1.2569 2.4932 2.4932 2.6112 2.5862 2.6112 2.5862
B2 1.7127 1.8633 1.8633 2.4269 1.1581 2.4932 2.4932 1.2569 1.2569 2.6112 2.5862 2.6112 2.5862
B3 1.8633 1.8633 2.8030 2.7354 2.7354 1.4480 2.6946 2.6946 1.4480 1.1668 1.1633 3.0135 3.8624
B4 1.8633 1.8633 2.8030 2.7354 2.7354 2.6946 1.4480 1.4480 2.6946 3.0135 3.8624 1.1668 1.1633
H5 1.1581 2.4269 2.7354 2.7354 2.6559 1.9808 1.9808 3.3337 3.3337 3.6464 3.0836 3.6464 3.0836
H6 2.4269 1.1581 2.7354 2.7354 2.6559 3.3337 3.3337 1.9808 1.9808 3.6464 3.0836 3.6464 3.0836
H7 1.2569 2.4932 1.4480 2.6946 1.9808 3.3337 1.8424 3.2746 2.7071 1.9660 2.0544 2.9899 3.6244
H8 1.2569 2.4932 2.6946 1.4480 1.9808 3.3337 1.8424 2.7071 3.2746 2.9899 3.6244 1.9660 2.0544
H9 2.4932 1.2569 2.6946 1.4480 3.3337 1.9808 3.2746 2.7071 1.8424 2.9899 3.6244 1.9660 2.0544
H10 2.4932 1.2569 1.4480 2.6946 3.3337 1.9808 2.7071 3.2746 1.8424 1.9660 2.0544 2.9899 3.6244
H11 2.6112 2.6112 1.1668 3.0135 3.6464 3.6464 1.9660 2.9899 2.9899 1.9660 2.0193 2.7542 4.1720
H12 2.5862 2.5862 1.1633 3.8624 3.0836 3.0836 2.0544 3.6244 3.6244 2.0544 2.0193 4.1720 4.8392
H13 2.6112 2.6112 3.0135 1.1668 3.6464 3.6464 2.9899 1.9660 1.9660 2.9899 2.7542 4.1720 2.0193
H14 2.5862 2.5862 3.8624 1.1633 3.0836 3.0836 3.6244 2.0544 2.0544 3.6244 4.1720 4.8392 2.0193
Maximum atom distance is 4.8392Å 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 62.641 B1 B2 B4 62.641
B1 B3 B2 54.718 B1 B4 B2 54.718
B2 B1 B3 62.641 B2 B1 B4 62.641
B3 B1 B4 97.554 B3 B2 B4 97.554
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 114.032 B1 B2 H9 113.303
B1 B2 H10 113.303 B1 B3 H7 42.336
B1 B3 H10 96.889 B1 B3 H11 117.159
B1 B3 H12 115.452 B1 B4 H8 42.336
B1 B4 H9 96.889 B1 B4 H13 117.159
B1 B4 H14 115.452 B1 H7 B3 86.778
B1 H8 B4 86.778 B2 B1 H5 114.032
B2 B1 H7 113.303 B2 B1 H8 113.303
B2 B3 H7 96.889 B2 B3 H10 42.336
B2 B3 H11 117.159 B2 B3 H12 115.452
B2 B4 H8 96.889 B2 B4 H9 42.336
B2 B4 H13 117.159 B2 B4 H14 115.452
B2 H9 B4 86.778 B2 H10 B3 86.778
B3 B1 H5 128.208 B3 B1 H7 50.886
B3 B1 H8 118.140 B3 B2 H6 128.208
B3 B2 H9 118.140 B3 B2 H10 50.886
B4 B1 H5 128.208 B4 B1 H7 118.140
B4 B1 H8 50.886 B4 B2 H6 128.208
B4 B2 H9 50.886 B4 B2 H10 118.140
H5 B1 H7 110.146 H5 B1 H8 110.146
H6 B2 H9 110.146 H6 B2 H10 110.146
H7 B1 H8 94.261 H7 B3 H10 138.376
H7 B3 H11 96.913 H7 B3 H12 103.220
H8 B4 H9 138.376 H8 B4 H13 96.913
H8 B4 H14 103.220 H9 B2 H10 94.261
H9 B4 H13 96.913 H9 B4 H14 103.220
H10 B3 H11 96.913 H10 B3 H12 103.220
H11 B3 H12 120.134 H13 B4 H14 120.134

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