|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3BH2 (methylborane)
1A' CS
1910171554
InChI=1S/CH5B/c1-2/h2H2,1H3 INChIKey=PLFLRQISROSEIJ-UHFFFAOYSA-N
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0157 |
-0.6876 |
0.0000 |
|
0.0000 |
-0.0157 |
-0.6876 |
| B2 |
-0.0157 |
0.8771 |
0.0000 |
|
0.0000 |
-0.0157 |
0.8771 |
| H3 |
1.0474 |
-0.9712 |
0.0000 |
|
-0.0019 |
1.0474 |
-0.9712 |
| H4 |
-0.4537 |
-1.1348 |
0.8921 |
|
0.8930 |
-0.4521 |
-1.1348 |
| H5 |
-0.4537 |
-1.1348 |
-0.8921 |
|
-0.8913 |
-0.4554 |
-1.1348 |
| H6 |
0.0162 |
1.4904 |
-1.0208 |
|
-1.0208 |
0.0143 |
1.4904 |
| H7 |
0.0162 |
1.4904 |
1.0208 |
|
1.0208 |
0.0181 |
1.4904 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5647 |
1.1003 |
1.0898 |
1.0898 |
2.4055 |
2.4055 |
| B2 |
1.5647 |
| 2.1322 |
2.2440 |
2.2440 |
1.1913 |
1.1913 |
| H3 |
1.1003 |
2.1322 |
| 1.7539 |
1.7539 |
2.8574 |
2.8574 |
| H4 |
1.0898 |
2.2440 |
1.7539 |
| 1.7842 |
3.2820 |
2.6700 |
| H5 |
1.0898 |
2.2440 |
1.7539 |
1.7842 |
| 2.6700 |
3.2820 |
| H6 |
2.4055 |
1.1913 |
2.8574 |
3.2820 |
2.6700 |
| 2.0416 |
| H7 |
2.4055 |
1.1913 |
2.8574 |
2.6700 |
3.2820 |
2.0416 |
|
Maximum atom distance is 3.2820Å
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 |
120.984 |
|
C1 |
B2 |
H7 |
120.984 |
|
B2 |
C1 |
H3 |
104.935 |
|
B2 |
C1 |
H4 |
114.224 |
|
B2 |
C1 |
H5 |
114.224 |
|
H3 |
C1 |
H4 |
106.416 |
|
H3 |
C1 |
H5 |
106.416 |
|
H4 |
C1 |
H5 |
109.888 |
|
H6 |
B2 |
H7 |
117.938 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.