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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
mPW1PW91/6-311+G(3df,2p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-1.3306 |
|
0.0000 |
1.3306 |
-0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1821 |
|
0.0000 |
-0.1821 |
0.0000 |
| O3 |
0.0000 |
0.0000 |
1.3077 |
|
0.0000 |
-1.3077 |
0.0000 |
| H4 |
0.0000 |
1.1668 |
-1.6338 |
|
1.1668 |
1.6338 |
-0.0000 |
| H5 |
1.0105 |
-0.5834 |
-1.6338 |
|
-0.5834 |
1.6338 |
-1.0105 |
| H6 |
-1.0105 |
-0.5834 |
-1.6338 |
|
-0.5834 |
1.6338 |
1.0105 |
Atom - Atom Distances (Å)
| |
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
| B1 |
|
1.5128 |
2.6384 |
1.2056 |
1.2056 |
1.2056 |
| C2 |
1.5128 |
|
1.1256 |
2.1585 |
2.1585 |
2.1585 |
| O3 |
2.6384 |
1.1256 |
| 3.1645 |
3.1645 |
3.1645 |
| H4 |
1.2056 |
2.1585 |
3.1645 |
| 2.0210 |
2.0210 |
| H5 |
1.2056 |
2.1585 |
3.1645 |
2.0210 |
| 2.0210 |
| H6 |
1.2056 |
2.1585 |
3.1645 |
2.0210 |
2.0210 |
|
Maximum atom distance is 3.1645Å
between atoms O3 and H4.
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 |
104.564 |
|
C2 |
B1 |
H5 |
104.564 |
|
C2 |
B1 |
H6 |
104.564 |
|
H4 |
B1 |
H5 |
113.900 |
|
H4 |
B1 |
H6 |
113.900 |
|
H5 |
B1 |
H6 |
113.900 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.