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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 CH2BOH (hydroxy(methylene)borane)
1A' CS
1910171554
InChI=1S/CH3BO/c1-2-3/h3H,1H2 INChIKey=CZEUABRGABCIIL-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0410 |
1.4000 |
0.0000 |
|
-0.0010 |
0.0410 |
1.4000 |
| B2 |
0.0410 |
0.0009 |
0.0000 |
|
-0.0010 |
0.0410 |
0.0009 |
| O3 |
0.0410 |
-1.3313 |
0.0000 |
|
-0.0010 |
0.0410 |
-1.3313 |
| H4 |
0.0410 |
1.9782 |
0.9355 |
|
0.9343 |
0.0631 |
1.9782 |
| H5 |
0.0410 |
1.9782 |
-0.9355 |
|
-0.9362 |
0.0190 |
1.9782 |
| H6 |
-0.8620 |
-1.7101 |
0.0000 |
|
0.0203 |
-0.8617 |
-1.7101 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3990 |
2.7313 |
1.0998 |
1.0998 |
3.2385 |
| B2 |
1.3990 |
|
1.3323 |
2.1874 |
2.1874 |
1.9347 |
| O3 |
2.7313 |
1.3323 |
| 3.4392 |
3.4392 |
0.9792 |
| H4 |
1.0998 |
2.1874 |
3.4392 |
| 1.8710 |
3.9107 |
| H5 |
1.0998 |
2.1874 |
3.4392 |
1.8710 |
| 3.9107 |
| H6 |
3.2385 |
1.9347 |
0.9792 |
3.9107 |
3.9107 |
|
Maximum atom distance is 3.9107Å
between atoms H4 and H6.
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 |
121.720 |
|
B2 |
C1 |
H5 |
121.720 |
|
B2 |
O3 |
H6 |
112.753 |
|
H4 |
C1 |
H5 |
116.560 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.