|
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 CH3BO (Borane, methyloxo-)
1A1 C3V
1910171554
InChI=1S/CH3BO/c1-2-3/h1H3 INChIKey=UYVGUZKUXWFNRX-UHFFFAOYSA-N
LSDA/TZVP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2810 |
|
-1.2810 |
0.0000 |
0.0000 |
| B2 |
0.0000 |
0.0000 |
0.2328 |
|
0.2328 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.0000 |
1.4421 |
|
1.4421 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0278 |
-1.6716 |
|
-1.6716 |
1.0278 |
0.0000 |
| H5 |
0.8901 |
-0.5139 |
-1.6716 |
|
-1.6716 |
-0.5139 |
0.8901 |
| H6 |
-0.8901 |
-0.5139 |
-1.6716 |
|
-1.6716 |
-0.5139 |
-0.8901 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.5138 |
2.7231 |
1.0995 |
1.0995 |
1.0995 |
| B2 |
1.5138 |
|
1.2092 |
2.1641 |
2.1641 |
2.1641 |
| O3 |
2.7231 |
1.2092 |
| 3.2789 |
3.2789 |
3.2789 |
| H4 |
1.0995 |
2.1641 |
3.2789 |
| 1.7802 |
1.7802 |
| H5 |
1.0995 |
2.1641 |
3.2789 |
1.7802 |
| 1.7802 |
| H6 |
1.0995 |
2.1641 |
3.2789 |
1.7802 |
1.7802 |
|
Maximum atom distance is 3.2789Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
B2 |
O3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B2 |
C1 |
H4 |
110.808 |
|
B2 |
C1 |
H5 |
110.808 |
|
B2 |
C1 |
H6 |
110.808 |
|
H4 |
C1 |
H5 |
108.102 |
|
H4 |
C1 |
H6 |
108.102 |
|
H5 |
C1 |
H6 |
108.102 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.