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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3BH2 (methylborane)
1A' CS
1910171554
InChI=1S/CH5B/c1-2/h2H2,1H3 INChIKey=PLFLRQISROSEIJ-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0147 |
-0.6875 |
0.0000 |
|
0.0000 |
-0.0147 |
-0.6875 |
| B2 |
-0.0147 |
0.8773 |
0.0000 |
|
0.0000 |
-0.0147 |
0.8773 |
| H3 |
1.0467 |
-0.9838 |
0.0000 |
|
-0.0006 |
1.0467 |
-0.9838 |
| H4 |
-0.4575 |
-1.1337 |
0.8931 |
|
0.8934 |
-0.4570 |
-1.1337 |
| H5 |
-0.4575 |
-1.1337 |
-0.8931 |
|
-0.8929 |
-0.4580 |
-1.1337 |
| H6 |
0.0151 |
1.4948 |
-1.0255 |
|
-1.0255 |
0.0145 |
1.4948 |
| H7 |
0.0151 |
1.4948 |
1.0255 |
|
1.0255 |
0.0156 |
1.4948 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5648 |
1.1019 |
1.0922 |
1.0922 |
2.4115 |
2.4115 |
| B2 |
1.5648 |
| 2.1425 |
2.2446 |
2.2446 |
1.1975 |
1.1975 |
| H3 |
1.1019 |
2.1425 |
| 1.7557 |
1.7557 |
2.8739 |
2.8739 |
| H4 |
1.0922 |
2.2446 |
1.7557 |
| 1.7862 |
3.2884 |
2.6740 |
| H5 |
1.0922 |
2.2446 |
1.7557 |
1.7862 |
| 2.6740 |
3.2884 |
| H6 |
2.4115 |
1.1975 |
2.8739 |
3.2884 |
2.6740 |
| 2.0511 |
| H7 |
2.4115 |
1.1975 |
2.8739 |
2.6740 |
3.2884 |
2.0511 |
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Maximum atom distance is 3.2884Å
between atoms H4 and H6.
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 |
121.043 |
|
C1 |
B2 |
H7 |
121.043 |
|
B2 |
C1 |
H3 |
105.599 |
|
B2 |
C1 |
H4 |
114.115 |
|
B2 |
C1 |
H5 |
114.115 |
|
H3 |
C1 |
H4 |
106.298 |
|
H3 |
C1 |
H5 |
106.298 |
|
H4 |
C1 |
H5 |
109.718 |
|
H6 |
B2 |
H7 |
117.834 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.