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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
PBE1PBE/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0180 |
-0.6836 |
0.0000 |
|
-0.6836 |
0.0000 |
-0.0168 |
B2 |
-0.0180 |
0.8729 |
0.0000 |
|
0.8729 |
0.0000 |
-0.0196 |
H3 |
1.0538 |
-0.9569 |
0.0000 |
|
-0.9550 |
0.0000 |
1.0555 |
H4 |
-0.4432 |
-1.1448 |
0.8971 |
|
-1.1455 |
0.8971 |
-0.4412 |
H5 |
-0.4432 |
-1.1448 |
-0.8971 |
|
-1.1455 |
-0.8971 |
-0.4412 |
H6 |
0.0154 |
1.4917 |
-1.0292 |
|
1.4918 |
-1.0292 |
0.0128 |
H7 |
0.0154 |
1.4917 |
1.0292 |
|
1.4918 |
1.0292 |
0.0128 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5565 |
1.1062 |
1.0946 |
1.0946 |
2.4067 |
2.4067 |
B2 |
1.5565 |
| 2.1206 |
2.2486 |
2.2486 |
1.2014 |
1.2014 |
H3 |
1.1062 |
2.1206 |
| 1.7553 |
1.7553 |
2.8519 |
2.8519 |
H4 |
1.0946 |
2.2486 |
1.7553 |
| 1.7941 |
3.2973 |
2.6793 |
H5 |
1.0946 |
2.2486 |
1.7553 |
1.7941 |
| 2.6793 |
3.2973 |
H6 |
2.4067 |
1.2014 |
2.8519 |
3.2973 |
2.6793 |
| 2.0584 |
H7 |
2.4067 |
1.2014 |
2.8519 |
2.6793 |
3.2973 |
2.0584 |
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Maximum atom distance is 3.2973Å
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 |
121.005 |
|
C1 |
B2 |
H7 |
121.005 |
B2 |
C1 |
H3 |
104.303 |
|
B2 |
C1 |
H4 |
114.918 |
B2 |
C1 |
H5 |
114.918 |
|
H3 |
C1 |
H4 |
105.800 |
H3 |
C1 |
H5 |
105.800 |
|
H4 |
C1 |
H5 |
110.076 |
H6 |
B2 |
H7 |
117.890 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.