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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
B1B95/6-311G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-1.3350 |
|
-1.3350 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1834 |
|
0.1834 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.0000 |
1.3100 |
|
1.3100 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.1669 |
-1.6349 |
|
-1.6349 |
1.1071 |
-0.3690 |
| H5 |
1.0106 |
-0.5835 |
-1.6349 |
|
-1.6349 |
-0.2339 |
1.1433 |
| H6 |
-1.0106 |
-0.5835 |
-1.6349 |
|
-1.6349 |
-0.8731 |
-0.7742 |
Atom - Atom Distances (Å)
| |
B1 |
C2 |
O3 |
H4 |
H5 |
H6 |
| B1 |
|
1.5184 |
2.6450 |
1.2049 |
1.2049 |
1.2049 |
| C2 |
1.5184 |
|
1.1266 |
2.1605 |
2.1605 |
2.1605 |
| O3 |
2.6450 |
1.1266 |
| 3.1676 |
3.1676 |
3.1676 |
| H4 |
1.2049 |
2.1605 |
3.1676 |
| 2.0212 |
2.0212 |
| H5 |
1.2049 |
2.1605 |
3.1676 |
2.0212 |
| 2.0212 |
| H6 |
1.2049 |
2.1605 |
3.1676 |
2.0212 |
2.0212 |
|
Maximum atom distance is 3.1676Å
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 |
104.410 |
|
C2 |
B1 |
H5 |
104.410 |
|
C2 |
B1 |
H6 |
104.410 |
|
H4 |
B1 |
H5 |
114.023 |
|
H4 |
B1 |
H6 |
114.023 |
|
H5 |
B1 |
H6 |
114.023 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.