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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
PBEPBE/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-1.3323 |
|
-1.3323 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1763 |
|
0.1763 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.0000 |
1.3215 |
|
1.3215 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.1743 |
-1.6559 |
|
-1.6559 |
-0.7765 |
0.8809 |
| H5 |
1.0170 |
-0.5871 |
-1.6559 |
|
-1.6559 |
1.1512 |
0.2320 |
| H6 |
-1.0170 |
-0.5871 |
-1.6559 |
|
-1.6559 |
-0.3747 |
-1.1129 |
Atom - Atom Distances (Å)
| |
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
| B1 |
|
1.5086 |
2.6538 |
1.2181 |
1.2181 |
1.2181 |
| C2 |
1.5086 |
|
1.1452 |
2.1762 |
2.1762 |
2.1762 |
| O3 |
2.6538 |
1.1452 |
| 3.2006 |
3.2006 |
3.2006 |
| H4 |
1.2181 |
2.1762 |
3.2006 |
| 2.0339 |
2.0339 |
| H5 |
1.2181 |
2.1762 |
3.2006 |
2.0339 |
| 2.0339 |
| H6 |
1.2181 |
2.1762 |
3.2006 |
2.0339 |
2.0339 |
|
Maximum atom distance is 3.2006Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
C2 |
O3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
B1 |
H4 |
105.407 |
|
C2 |
B1 |
H5 |
105.407 |
|
C2 |
B1 |
H6 |
105.407 |
|
H4 |
B1 |
H5 |
113.211 |
|
H4 |
B1 |
H6 |
113.211 |
|
H5 |
B1 |
H6 |
113.211 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.