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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

PBEPBE/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8598 0.0000 -0.4856   0.0000 -0.8598 -0.4856
B2 0.8598 0.0000 -0.4856   0.0000 0.8598 -0.4856
B3 0.0000 1.3820 0.4060   1.3820 0.0000 0.4060
B4 0.0000 -1.3820 0.4060   -1.3820 0.0000 0.4060
H5 -1.3711 0.0000 -1.5630   0.0000 -1.3711 -1.5630
H6 1.3711 0.0000 -1.5630   0.0000 1.3711 -1.5630
H7 -1.3440 0.9215 0.2522   0.9215 -1.3440 0.2522
H8 -1.3440 -0.9215 0.2522   -0.9215 -1.3440 0.2522
H9 1.3440 -0.9215 0.2522   -0.9215 1.3440 0.2522
H10 1.3440 0.9215 0.2522   0.9215 1.3440 0.2522
H11 0.0000 1.3379 1.6111   1.3379 0.0000 1.6111
H12 0.0000 2.4435 -0.1545   2.4435 0.0000 -0.1545
H13 0.0000 -1.3379 1.6111   -1.3379 0.0000 1.6111
H14 0.0000 -2.4435 -0.1545   -2.4435 0.0000 -0.1545
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7197 1.8558 1.8558 1.1926 2.4775 1.2758 1.2758 2.5000 2.5000 2.6316 2.6115 2.6316 2.6115
B2 1.7197 1.8558 1.8558 2.4775 1.1926 2.5000 2.5000 1.2758 1.2758 2.6316 2.6115 2.6316 2.6115
B3 1.8558 1.8558 2.7639 2.7689 2.7689 1.4290 2.6713 2.6713 1.4290 1.2059 1.2005 2.9749 3.8663
B4 1.8558 1.8558 2.7639 2.7689 2.7689 2.6713 1.4290 1.4290 2.6713 2.9749 3.8663 1.2059 1.2005
H5 1.1926 2.4775 2.7689 2.7689 2.7422 2.0358 2.0358 3.3935 3.3935 3.7074 3.1360 3.7074 3.1360
H6 2.4775 1.1926 2.7689 2.7689 2.7422 3.3935 3.3935 2.0358 2.0358 3.7074 3.1360 3.7074 3.1360
H7 1.2758 2.5000 1.4290 2.6713 2.0358 3.3935 1.8430 3.2591 2.6880 1.9561 2.0708 2.9594 3.6462
H8 1.2758 2.5000 2.6713 1.4290 2.0358 3.3935 1.8430 2.6880 3.2591 2.9594 3.6462 1.9561 2.0708
H9 2.5000 1.2758 2.6713 1.4290 3.3935 2.0358 3.2591 2.6880 1.8430 2.9594 3.6462 1.9561 2.0708
H10 2.5000 1.2758 1.4290 2.6713 3.3935 2.0358 2.6880 3.2591 1.8430 1.9561 2.0708 2.9594 3.6462
H11 2.6316 2.6316 1.2059 2.9749 3.7074 3.7074 1.9561 2.9594 2.9594 1.9561 2.0832 2.6759 4.1734
H12 2.6115 2.6115 1.2005 3.8663 3.1360 3.1360 2.0708 3.6462 3.6462 2.0708 2.0832 4.1734 4.8871
H13 2.6316 2.6316 2.9749 1.2059 3.7074 3.7074 2.9594 1.9561 1.9561 2.9594 2.6759 4.1734 2.0832
H14 2.6115 2.6115 3.8663 1.2005 3.1360 3.1360 3.6462 2.0708 2.0708 3.6462 4.1734 4.8871 2.0832
Maximum atom distance is 4.8871Å 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 62.398 B1 B2 B4 62.398
B1 B3 B2 55.204 B1 B4 B2 55.204
B2 B1 B3 62.398 B2 B1 B4 62.398
B3 B1 B4 96.261 B3 B2 B4 96.261
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.385 B1 B2 H9 112.301
B1 B2 H10 112.301 B1 B3 H7 43.327
B1 B3 H10 98.284 B1 B3 H11 116.931
B1 B3 H12 115.734 B1 B4 H8 43.327
B1 B4 H9 98.284 B1 B4 H13 116.931
B1 B4 H14 115.734 B1 H7 B3 86.451
B1 H8 B4 86.451 B2 B1 H5 115.385
B2 B1 H7 112.301 B2 B1 H8 112.301
B2 B3 H7 98.284 B2 B3 H10 43.327
B2 B3 H11 116.931 B2 B3 H12 115.734
B2 B4 H8 98.284 B2 B4 H9 43.327
B2 B4 H13 116.931 B2 B4 H14 115.734
B2 H9 B4 86.451 B2 H10 B3 86.451
B3 B1 H5 129.247 B3 B1 H7 50.222
B3 B1 H8 115.840 B3 B2 H6 129.247
B3 B2 H9 115.840 B3 B2 H10 50.222
B4 B1 H5 129.247 B4 B1 H7 115.840
B4 B1 H8 50.222 B4 B2 H6 129.247
B4 B2 H9 50.222 B4 B2 H10 115.840
H5 B1 H7 111.083 H5 B1 H8 111.083
H6 B2 H9 111.083 H6 B2 H10 111.083
H7 B1 H8 92.482 H7 B3 H10 140.277
H7 B3 H11 95.498 H7 B3 H12 103.574
H8 B4 H9 140.277 H8 B4 H13 95.498
H8 B4 H14 103.574 H9 B2 H10 92.482
H9 B4 H13 95.498 H9 B4 H14 103.574
H10 B3 H11 95.498 H10 B3 H12 103.574
H11 B3 H12 119.927 H13 B4 H14 119.927

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