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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
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0412 |
1.3570 |
0.0000 |
|
1.3576 |
0.0000 |
0.0067 |
| B2 |
0.0412 |
0.0149 |
0.0000 |
|
0.0159 |
0.0000 |
0.0408 |
| O3 |
0.0412 |
-1.3006 |
0.0000 |
|
-1.2991 |
0.0000 |
0.0742 |
| H4 |
0.0412 |
1.9368 |
0.9063 |
|
1.9372 |
0.9063 |
-0.0080 |
| H5 |
0.0412 |
1.9368 |
-0.9063 |
|
1.9372 |
-0.9063 |
-0.0080 |
| H6 |
-0.8643 |
-1.6852 |
0.0000 |
|
-1.7066 |
0.0000 |
-0.8212 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3421 |
2.6576 |
1.0758 |
1.0758 |
3.1741 |
| B2 |
1.3421 |
|
1.3155 |
2.1248 |
2.1248 |
1.9262 |
| O3 |
2.6576 |
1.3155 |
| 3.3618 |
3.3618 |
0.9838 |
| H4 |
1.0758 |
2.1248 |
3.3618 |
| 1.8125 |
3.8419 |
| H5 |
1.0758 |
2.1248 |
3.3618 |
1.8125 |
| 3.8419 |
| H6 |
3.1741 |
1.9262 |
0.9838 |
3.8419 |
3.8419 |
|
Maximum atom distance is 3.8419Å
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 |
122.609 |
|
B2 |
C1 |
H5 |
122.609 |
|
B2 |
O3 |
H6 |
113.015 |
|
H4 |
C1 |
H5 |
114.782 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.