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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2BH (methyleneborane)
1A1 C2V
1910171554
InChI=1S/CH3B/c1-2/h2H,1H2 INChIKey=DJWFTFKVJARRDX-UHFFFAOYSA-N
B2PLYP=FULL/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5955 |
|
0.5955 |
0.0000 |
0.0000 |
| B2 |
0.0000 |
0.0000 |
-0.7942 |
|
-0.7942 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9158 |
1.1828 |
|
1.1828 |
0.9158 |
0.0000 |
| H4 |
0.0000 |
-0.9158 |
1.1828 |
|
1.1828 |
-0.9158 |
0.0000 |
| H5 |
0.0000 |
0.0000 |
-1.9676 |
|
-1.9676 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3897 |
1.0879 |
1.0879 |
2.5631 |
| B2 |
1.3897 |
| 2.1788 |
2.1788 |
1.1734 |
| H3 |
1.0879 |
2.1788 |
| 1.8316 |
3.2808 |
| H4 |
1.0879 |
2.1788 |
1.8316 |
| 3.2808 |
| H5 |
2.5631 |
1.1734 |
3.2808 |
3.2808 |
|
Maximum atom distance is 3.2808Å
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 |
122.670 |
|
B2 |
C1 |
H4 |
122.670 |
|
H4 |
C1 |
H3 |
114.660 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.