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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 CH2BH (methyleneborane)
1A1 C2V
1910171554
InChI=1S/CH3B/c1-2/h2H,1H2 INChIKey=DJWFTFKVJARRDX-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5900 |
|
0.5900 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
-0.7856 |
|
-0.7856 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9171 |
1.1738 |
|
1.1738 |
0.9171 |
0.0000 |
H4 |
0.0000 |
-0.9171 |
1.1738 |
|
1.1738 |
-0.9171 |
0.0000 |
H5 |
0.0000 |
0.0000 |
-1.9594 |
|
-1.9594 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
H3 |
H4 |
H5 |
C1 |
|
1.3755 |
1.0872 |
1.0872 |
2.5493 |
B2 |
1.3755 |
| 2.1634 |
2.1634 |
1.1738 |
H3 |
1.0872 |
2.1634 |
| 1.8342 |
3.2646 |
H4 |
1.0872 |
2.1634 |
1.8342 |
| 3.2646 |
H5 |
2.5493 |
1.1738 |
3.2646 |
3.2646 |
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Maximum atom distance is 3.2646Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
B2 |
H5 |
180.000 |
|
B2 |
C1 |
H3 |
122.481 |
B2 |
C1 |
H4 |
122.481 |
|
H4 |
C1 |
H3 |
115.039 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.