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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
LSDA/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 |
-1.3093 |
|
-1.3093 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.1678 |
|
0.1678 |
0.0000 |
0.0000 |
O3 |
0.0000 |
0.0000 |
1.3054 |
|
1.3054 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.1695 |
-1.6344 |
|
-1.6344 |
1.1468 |
-0.2294 |
H5 |
1.0128 |
-0.5848 |
-1.6344 |
|
-1.6344 |
-0.3748 |
1.1078 |
H6 |
-1.0128 |
-0.5848 |
-1.6344 |
|
-1.6344 |
-0.7720 |
-0.8785 |
Atom - Atom Distances (Å)
|
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
B1 |
|
1.4771 |
2.6147 |
1.2138 |
1.2138 |
1.2138 |
C2 |
1.4771 |
|
1.1375 |
2.1484 |
2.1484 |
2.1484 |
O3 |
2.6147 |
1.1375 |
| 3.1638 |
3.1638 |
3.1638 |
H4 |
1.2138 |
2.1484 |
3.1638 |
| 2.0256 |
2.0256 |
H5 |
1.2138 |
2.1484 |
3.1638 |
2.0256 |
| 2.0256 |
H6 |
1.2138 |
2.1484 |
3.1638 |
2.0256 |
2.0256 |
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Maximum atom distance is 3.1638Å
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 |
105.534 |
|
C2 |
B1 |
H5 |
105.534 |
C2 |
B1 |
H6 |
105.534 |
|
H4 |
B1 |
H5 |
113.105 |
H4 |
B1 |
H6 |
113.105 |
|
H5 |
B1 |
H6 |
113.105 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.