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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
B2PLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0400 |
1.3879 |
0.0000 |
|
-0.0010 |
0.0400 |
1.3879 |
| B2 |
0.0400 |
0.0022 |
0.0000 |
|
-0.0010 |
0.0400 |
0.0022 |
| O3 |
0.0400 |
-1.3182 |
0.0000 |
|
-0.0010 |
0.0400 |
-1.3182 |
| H4 |
0.0400 |
1.9579 |
0.9203 |
|
0.9190 |
0.0630 |
1.9579 |
| H5 |
0.0400 |
1.9579 |
-0.9203 |
|
-0.9210 |
0.0170 |
1.9579 |
| H6 |
-0.8401 |
-1.7086 |
0.0000 |
|
0.0210 |
-0.8398 |
-1.7086 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3857 |
2.7061 |
1.0825 |
1.0825 |
3.2192 |
| B2 |
1.3857 |
|
1.3204 |
2.1614 |
2.1614 |
1.9239 |
| O3 |
2.7061 |
1.3204 |
| 3.4029 |
3.4029 |
0.9628 |
| H4 |
1.0825 |
2.1614 |
3.4029 |
| 1.8406 |
3.8813 |
| H5 |
1.0825 |
2.1614 |
3.4029 |
1.8406 |
| 3.8813 |
| H6 |
3.2192 |
1.9239 |
0.9628 |
3.8813 |
3.8813 |
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Maximum atom distance is 3.8813Å
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 |
121.769 |
|
B2 |
C1 |
H5 |
121.769 |
|
B2 |
O3 |
H6 |
113.924 |
|
H4 |
C1 |
H5 |
116.462 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.