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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

CCSD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 -0.8604 0.0000 -0.4619   0.0000 -0.8604 -0.4619
B2 0.8604 0.0000 -0.4619   0.0000 0.8604 -0.4619
B3 0.0000 1.3985 0.3908   1.3985 0.0000 0.3908
B4 0.0000 -1.3985 0.3908   -1.3985 0.0000 0.3908
H5 -1.3665 0.0000 -1.5383   0.0000 -1.3665 -1.5383
H6 1.3665 0.0000 -1.5383   0.0000 1.3665 -1.5383
H7 -1.3227 0.9167 0.2591   0.9167 -1.3227 0.2591
H8 -1.3227 -0.9167 0.2591   -0.9167 -1.3227 0.2591
H9 1.3227 -0.9167 0.2591   -0.9167 1.3227 0.2591
H10 1.3227 0.9167 0.2591   0.9167 1.3227 0.2591
H11 0.0000 1.4317 1.5896   1.4317 0.0000 1.5896
H12 0.0000 2.4290 -0.2139   2.4290 0.0000 -0.2139
H13 0.0000 -1.4317 1.5896   -1.4317 0.0000 1.5896
H14 0.0000 -2.4290 -0.2139   -2.4290 0.0000 -0.2139
Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B1 1.7208 1.8502 1.8502 1.1894 2.4734 1.2546 1.2546 2.4752 2.4752 2.6456 2.5888 2.6456 2.5888
B2 1.7208 1.8502 1.8502 2.4734 1.1894 2.4752 2.4752 1.2546 1.2546 2.6456 2.5888 2.6456 2.5888
B3 1.8502 1.8502 2.7971 2.7468 2.7468 1.4139 2.6697 2.6697 1.4139 1.1993 1.1948 3.0737 3.8750
B4 1.8502 1.8502 2.7971 2.7468 2.7468 2.6697 1.4139 1.4139 2.6697 3.0737 3.8750 1.1993 1.1948
H5 1.1894 2.4734 2.7468 2.7468 2.7330 2.0182 2.0182 3.3620 3.3620 3.7015 3.0857 3.7015 3.0857
H6 2.4734 1.1894 2.7468 2.7468 2.7330 3.3620 3.3620 2.0182 2.0182 3.7015 3.0857 3.7015 3.0857
H7 1.2546 2.4752 1.4139 2.6697 2.0182 3.3620 1.8334 3.2187 2.6455 1.9455 2.0641 3.0058 3.6287
H8 1.2546 2.4752 2.6697 1.4139 2.0182 3.3620 1.8334 2.6455 3.2187 3.0058 3.6287 1.9455 2.0641
H9 2.4752 1.2546 2.6697 1.4139 3.3620 2.0182 3.2187 2.6455 1.8334 3.0058 3.6287 1.9455 2.0641
H10 2.4752 1.2546 1.4139 2.6697 3.3620 2.0182 2.6455 3.2187 1.8334 1.9455 2.0641 3.0058 3.6287
H11 2.6456 2.6456 1.1993 3.0737 3.7015 3.7015 1.9455 3.0058 3.0058 1.9455 2.0609 2.8634 4.2612
H12 2.5888 2.5888 1.1948 3.8750 3.0857 3.0857 2.0641 3.6287 3.6287 2.0641 2.0609 4.2612 4.8580
H13 2.6456 2.6456 3.0737 1.1993 3.7015 3.7015 3.0058 1.9455 1.9455 3.0058 2.8634 4.2612 2.0609
H14 2.5888 2.5888 3.8750 1.1948 3.0857 3.0857 3.6287 2.0641 2.0641 3.6287 4.2612 4.8580 2.0609
Maximum atom distance is 4.8580Å 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 62.289 B1 B2 B4 62.289
B1 B3 B2 55.423 B1 B4 B2 55.423
B2 B1 B3 62.289 B2 B1 B4 62.289
B3 B1 B4 98.203 B3 B2 B4 98.203
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 B2 H6 115.182 B1 B2 H9 111.624
B1 B2 H10 111.624 B1 B3 H7 42.648
B1 B3 H10 97.732 B1 B3 H11 118.791
B1 B3 H12 114.750 B1 B4 H8 42.648
B1 B4 H9 97.732 B1 B4 H13 118.791
B1 B4 H14 114.750 B1 H7 B3 87.578
B1 H8 B4 87.578 B2 B1 H5 115.182
B2 B1 H7 111.624 B2 B1 H8 111.624
B2 B3 H7 97.732 B2 B3 H10 42.648
B2 B3 H11 118.791 B2 B3 H12 114.750
B2 B4 H8 97.732 B2 B4 H9 42.648
B2 B4 H13 118.791 B2 B4 H14 114.750
B2 H9 B4 87.578 B2 H10 B3 87.578
B3 B1 H5 127.948 B3 B1 H7 49.774
B3 B1 H8 117.308 B3 B2 H6 127.948
B3 B2 H9 117.308 B3 B2 H10 49.774
B4 B1 H5 127.948 B4 B1 H7 117.308
B4 B1 H8 49.774 B4 B2 H6 127.948
B4 B2 H9 49.774 B4 B2 H10 117.308
H5 B1 H7 111.303 H5 B1 H8 111.303
H6 B2 H9 111.303 H6 B2 H10 111.303
H7 B1 H8 93.885 H7 B3 H10 138.626
H7 B3 H11 95.884 H7 B3 H12 104.286
H8 B4 H9 138.626 H8 B4 H13 95.884
H8 B4 H14 104.286 H9 B2 H10 93.885
H9 B4 H13 95.884 H9 B4 H14 104.286
H10 B3 H11 95.884 H10 B3 H12 104.286
H11 B3 H12 118.821 H13 B4 H14 118.821

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