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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
B97D3/6-311+G(3df,2p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2622 |
-0.5963 |
0.0000 |
|
-0.0297 |
1.2618 |
-0.5963 |
B2 |
0.0000 |
-0.0105 |
0.0000 |
|
0.0000 |
0.0000 |
-0.0105 |
O3 |
-1.2307 |
0.4816 |
0.0000 |
|
0.0289 |
-1.2304 |
0.4816 |
H4 |
1.7869 |
-0.8337 |
0.9206 |
|
0.8784 |
1.8080 |
-0.8337 |
H5 |
1.7869 |
-0.8337 |
-0.9206 |
|
-0.9624 |
1.7648 |
-0.8337 |
H6 |
-1.3009 |
1.4449 |
0.0000 |
|
0.0306 |
-1.3005 |
1.4449 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.3915 |
2.7160 |
1.0860 |
1.0860 |
3.2765 |
B2 |
1.3915 |
|
1.3255 |
2.1722 |
2.1722 |
1.9520 |
O3 |
2.7160 |
1.3255 |
| 3.4182 |
3.4182 |
0.9658 |
H4 |
1.0860 |
2.1722 |
3.4182 |
| 1.8413 |
3.9464 |
H5 |
1.0860 |
2.1722 |
3.4182 |
1.8413 |
| 3.9464 |
H6 |
3.2765 |
1.9520 |
0.9658 |
3.9464 |
3.9464 |
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Maximum atom distance is 3.9464Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
B2 |
O3 |
173.667 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B2 |
C1 |
H4 |
121.952 |
|
B2 |
C1 |
H5 |
121.952 |
B2 |
O3 |
H6 |
116.154 |
|
H4 |
C1 |
H5 |
116.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.