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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
B3LYP/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 |
-1.3457 |
|
-1.3457 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.1838 |
|
0.1838 |
0.0000 |
0.0000 |
O3 |
0.0000 |
0.0000 |
1.3240 |
|
1.3240 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.1699 |
-1.6555 |
|
-1.6555 |
-0.7412 |
0.9051 |
H5 |
1.0131 |
-0.5849 |
-1.6555 |
|
-1.6555 |
1.1544 |
0.1893 |
H6 |
-1.0131 |
-0.5849 |
-1.6555 |
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-1.6555 |
-0.4133 |
-1.0944 |
Atom - Atom Distances (Å)
|
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
B1 |
|
1.5296 |
2.6698 |
1.2102 |
1.2102 |
1.2102 |
C2 |
1.5296 |
|
1.1402 |
2.1798 |
2.1798 |
2.1798 |
O3 |
2.6698 |
1.1402 |
| 3.2009 |
3.2009 |
3.2009 |
H4 |
1.2102 |
2.1798 |
3.2009 |
| 2.0263 |
2.0263 |
H5 |
1.2102 |
2.1798 |
3.2009 |
2.0263 |
| 2.0263 |
H6 |
1.2102 |
2.1798 |
3.2009 |
2.0263 |
2.0263 |
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Maximum atom distance is 3.2009Å
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 |
104.829 |
|
C2 |
B1 |
H5 |
104.829 |
C2 |
B1 |
H6 |
104.829 |
|
H4 |
B1 |
H5 |
113.687 |
H4 |
B1 |
H6 |
113.687 |
|
H5 |
B1 |
H6 |
113.687 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.