|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for BH3CO (Borane carbonyl)
1A1 C3V
1910171554
InChI=1S/CH3BO/c2-1-3/h2H3 INChIKey=ZJUVLBOEAXFSHP-UHFFFAOYSA-N
BLYP/6-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3423 |
|
-1.3423 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.1709 |
|
0.1709 |
0.0000 |
0.0000 |
O3 |
0.0000 |
0.0000 |
1.3457 |
|
1.3457 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.1670 |
-1.6930 |
|
-1.6930 |
1.1392 |
-0.2531 |
H5 |
1.0106 |
-0.5835 |
-1.6930 |
|
-1.6930 |
-0.3504 |
1.1131 |
H6 |
-1.0106 |
-0.5835 |
-1.6930 |
|
-1.6930 |
-0.7888 |
-0.8600 |
Atom - Atom Distances (Å)
|
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
B1 |
|
1.5132 |
2.6880 |
1.2185 |
1.2185 |
1.2185 |
C2 |
1.5132 |
|
1.1748 |
2.1990 |
2.1990 |
2.1990 |
O3 |
2.6880 |
1.1748 |
| 3.2551 |
3.2551 |
3.2551 |
H4 |
1.2185 |
2.1990 |
3.2551 |
| 2.0212 |
2.0212 |
H5 |
1.2185 |
2.1990 |
3.2551 |
2.0212 |
| 2.0212 |
H6 |
1.2185 |
2.1990 |
3.2551 |
2.0212 |
2.0212 |
|
Maximum atom distance is 3.2551Å
between atoms O3 and H5.
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 |
106.724 |
|
C2 |
B1 |
H5 |
106.724 |
C2 |
B1 |
H6 |
106.724 |
|
H4 |
B1 |
H5 |
112.073 |
H4 |
B1 |
H6 |
112.073 |
|
H5 |
B1 |
H6 |
112.073 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.