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Geometry for CH3BH2 (methylborane) 1A' CS

1910171554
InChI=1S/CH5B/c1-2/h2H2,1H3 INChIKey=PLFLRQISROSEIJ-UHFFFAOYSA-N

PBEPBEultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0212 -0.6811 0.0000   0.0000 -0.0212 -0.6811
B2 -0.0212 0.8702 0.0000   0.0000 -0.0212 0.8702
H3 1.0634 -0.9310 0.0000   -0.0009 1.0634 -0.9310
H4 -0.4286 -1.1558 0.9025   0.9029 -0.4278 -1.1558
H5 -0.4286 -1.1558 -0.9025   -0.9022 -0.4294 -1.1558
H6 0.0133 1.4890 -1.0323   -1.0323 0.0124 1.4890
H7 0.0133 1.4890 1.0323   1.0322 0.0142 1.4890
Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5 H6 H7
C1 1.5513 1.1130 1.0981 1.0981 2.4033 2.4033
B2 1.5513 2.1025 2.2550 2.2550 1.2040 1.2040
H3 1.1130 2.1025 1.7582 1.7582 2.8328 2.8328
H4 1.0981 2.2550 1.7582 1.8051 3.3066 2.6846
H5 1.0981 2.2550 1.7582 1.8051 2.6846 3.3066
H6 2.4033 1.2040 2.8328 3.3066 2.6846 2.0645
H7 2.4033 1.2040 2.8328 2.6846 3.3066 2.0645
Maximum atom distance is 3.3066Å between atoms H4 and H6.
picture of methylborane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 B2 H6 120.928 C1 B2 H7 120.928
B2 C1 H3 102.974 B2 C1 H4 115.611
B2 C1 H5 115.611 H3 C1 H4 105.339
H3 C1 H5 105.339 H4 C1 H5 110.546
H6 B2 H7 118.038

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