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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 CH3BO (Borane, methyloxo-)
1A1 C3V
1910171554
InChI=1S/CH3BO/c1-2-3/h1H3 INChIKey=UYVGUZKUXWFNRX-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.2919 |
|
-1.2919 |
0.0000 |
-0.0000 |
B2 |
0.0000 |
0.0000 |
0.2503 |
|
0.2503 |
0.0000 |
0.0000 |
O3 |
0.0000 |
0.0000 |
1.4375 |
|
1.4375 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0157 |
-1.6669 |
|
-1.6669 |
-1.0157 |
-0.0000 |
H5 |
0.8796 |
-0.5078 |
-1.6669 |
|
-1.6669 |
0.5078 |
-0.8796 |
H6 |
-0.8796 |
-0.5078 |
-1.6669 |
|
-1.6669 |
0.5078 |
0.8796 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.5422 |
2.7294 |
1.0827 |
1.0827 |
1.0827 |
B2 |
1.5422 |
|
1.1872 |
2.1696 |
2.1696 |
2.1696 |
O3 |
2.7294 |
1.1872 |
| 3.2663 |
3.2663 |
3.2663 |
H4 |
1.0827 |
2.1696 |
3.2663 |
| 1.7592 |
1.7592 |
H5 |
1.0827 |
2.1696 |
3.2663 |
1.7592 |
| 1.7592 |
H6 |
1.0827 |
2.1696 |
3.2663 |
1.7592 |
1.7592 |
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Maximum atom distance is 3.2663Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
B2 |
O3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B2 |
C1 |
H4 |
110.263 |
|
B2 |
C1 |
H5 |
110.263 |
B2 |
C1 |
H6 |
110.263 |
|
H4 |
C1 |
H5 |
108.668 |
H4 |
C1 |
H6 |
108.668 |
|
H5 |
C1 |
H6 |
108.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.