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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
wB97X-D/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0392 |
1.3845 |
0.0000 |
|
-0.0009 |
0.0392 |
1.3845 |
| B2 |
0.0392 |
0.0026 |
0.0000 |
|
-0.0009 |
0.0392 |
0.0026 |
| O3 |
0.0392 |
-1.3124 |
0.0000 |
|
-0.0009 |
0.0392 |
-1.3124 |
| H4 |
0.0392 |
1.9540 |
0.9186 |
|
0.9175 |
0.0607 |
1.9540 |
| H5 |
0.0392 |
1.9540 |
-0.9186 |
|
-0.9193 |
0.0176 |
1.9540 |
| H6 |
-0.8228 |
-1.7288 |
0.0000 |
|
0.0193 |
-0.8226 |
-1.7288 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3819 |
2.6968 |
1.0808 |
1.0808 |
3.2304 |
| B2 |
1.3819 |
|
1.3149 |
2.1568 |
2.1568 |
1.9341 |
| O3 |
2.6968 |
1.3149 |
| 3.3931 |
3.3931 |
0.9573 |
| H4 |
1.0808 |
2.1568 |
3.3931 |
| 1.8373 |
3.8923 |
| H5 |
1.0808 |
2.1568 |
3.3931 |
1.8373 |
| 3.8923 |
| H6 |
3.2304 |
1.9341 |
0.9573 |
3.8923 |
3.8923 |
|
Maximum atom distance is 3.8923Å
between atoms H4 and H6.
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 |
121.798 |
|
B2 |
C1 |
H5 |
121.798 |
|
B2 |
O3 |
H6 |
115.788 |
|
H4 |
C1 |
H5 |
116.405 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.