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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
wB97X-D/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 |
0.5903 |
|
0.5903 |
0.0000 |
0.0000 |
| B2 |
0.0000 |
0.0000 |
-0.7859 |
|
-0.7859 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9168 |
1.1746 |
|
1.1746 |
0.9168 |
0.0000 |
| H4 |
0.0000 |
-0.9168 |
1.1746 |
|
1.1746 |
-0.9168 |
0.0000 |
| H5 |
0.0000 |
0.0000 |
-1.9618 |
|
-1.9618 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3762 |
1.0871 |
1.0871 |
2.5521 |
| B2 |
1.3762 |
| 2.1642 |
2.1642 |
1.1759 |
| H3 |
1.0871 |
2.1642 |
| 1.8336 |
3.2676 |
| H4 |
1.0871 |
2.1642 |
1.8336 |
| 3.2676 |
| H5 |
2.5521 |
1.1759 |
3.2676 |
3.2676 |
|
Maximum atom distance is 3.2676Å
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 |
122.507 |
|
B2 |
C1 |
H4 |
122.507 |
|
H4 |
C1 |
H3 |
114.987 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.