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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 BH3CO (Borane carbonyl)
1A1 C3V
1910171554
InChI=1S/CH3BO/c2-1-3/h2H3 INChIKey=ZJUVLBOEAXFSHP-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-1.3297 |
|
-1.3297 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1745 |
|
0.1745 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.0000 |
1.3188 |
|
1.3188 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.1723 |
-1.6496 |
|
-1.6496 |
-0.6814 |
0.9539 |
| H5 |
1.0152 |
-0.5861 |
-1.6496 |
|
-1.6496 |
1.1668 |
0.1131 |
| H6 |
-1.0152 |
-0.5861 |
-1.6496 |
|
-1.6496 |
-0.4854 |
-1.0671 |
Atom - Atom Distances (Å)
| |
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
| B1 |
|
1.5041 |
2.6484 |
1.2152 |
1.2152 |
1.2152 |
| C2 |
1.5041 |
|
1.1443 |
2.1683 |
2.1683 |
2.1683 |
| O3 |
2.6484 |
1.1443 |
| 3.1915 |
3.1915 |
3.1915 |
| H4 |
1.2152 |
2.1683 |
3.1915 |
| 2.0305 |
2.0305 |
| H5 |
1.2152 |
2.1683 |
3.1915 |
2.0305 |
| 2.0305 |
| H6 |
1.2152 |
2.1683 |
3.1915 |
2.0305 |
2.0305 |
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Maximum atom distance is 3.1915Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
C2 |
O3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
B1 |
H4 |
105.266 |
|
C2 |
B1 |
H5 |
105.266 |
|
C2 |
B1 |
H6 |
105.266 |
|
H4 |
B1 |
H5 |
113.329 |
|
H4 |
B1 |
H6 |
113.329 |
|
H5 |
B1 |
H6 |
113.329 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.