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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
B3PW91/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-1.3374 |
|
-1.3374 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1769 |
|
0.1769 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.0000 |
1.3321 |
|
1.3321 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.1644 |
-1.6771 |
|
-1.6771 |
0.9200 |
0.7138 |
| H5 |
1.0084 |
-0.5822 |
-1.6771 |
|
-1.6771 |
-1.0782 |
0.4398 |
| H6 |
-1.0084 |
-0.5822 |
-1.6771 |
|
-1.6771 |
0.1582 |
-1.1536 |
Atom - Atom Distances (Å)
| |
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
| B1 |
|
1.5143 |
2.6695 |
1.2130 |
1.2130 |
1.2130 |
| C2 |
1.5143 |
|
1.1552 |
2.1894 |
2.1894 |
2.1894 |
| O3 |
2.6695 |
1.1552 |
| 3.2267 |
3.2267 |
3.2267 |
| H4 |
1.2130 |
2.1894 |
3.2267 |
| 2.0169 |
2.0169 |
| H5 |
1.2130 |
2.1894 |
3.2267 |
2.0169 |
| 2.0169 |
| H6 |
1.2130 |
2.1894 |
3.2267 |
2.0169 |
2.0169 |
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Maximum atom distance is 3.2267Å
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 |
106.267 |
|
C2 |
B1 |
H5 |
106.267 |
|
C2 |
B1 |
H6 |
106.267 |
|
H4 |
B1 |
H5 |
112.477 |
|
H4 |
B1 |
H6 |
112.477 |
|
H5 |
B1 |
H6 |
112.477 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.