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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 CH3BO (Borane, methyloxo-)
1A1 C3V
1910171554
InChI=1S/CH3BO/c1-2-3/h1H3 INChIKey=UYVGUZKUXWFNRX-UHFFFAOYSA-N
CISD/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.2973 |
|
-1.2973 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
0.2435 |
|
0.2435 |
0.0000 |
0.0000 |
O3 |
0.0000 |
0.0000 |
1.4501 |
|
1.4501 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0212 |
-1.6783 |
|
-1.6783 |
0.3586 |
0.9562 |
H5 |
0.8844 |
-0.5106 |
-1.6783 |
|
-1.6783 |
0.6488 |
-0.7886 |
H6 |
-0.8844 |
-0.5106 |
-1.6783 |
|
-1.6783 |
-1.0074 |
-0.1676 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.5408 |
2.7474 |
1.0900 |
1.0900 |
1.0900 |
B2 |
1.5408 |
|
1.2066 |
2.1763 |
2.1763 |
2.1763 |
O3 |
2.7474 |
1.2066 |
| 3.2909 |
3.2909 |
3.2909 |
H4 |
1.0900 |
2.1763 |
3.2909 |
| 1.7688 |
1.7688 |
H5 |
1.0900 |
2.1763 |
3.2909 |
1.7688 |
| 1.7688 |
H6 |
1.0900 |
2.1763 |
3.2909 |
1.7688 |
1.7688 |
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Maximum atom distance is 3.2909Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
B2 |
O3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B2 |
C1 |
H4 |
110.461 |
|
B2 |
C1 |
H5 |
110.461 |
B2 |
C1 |
H6 |
110.461 |
|
H4 |
C1 |
H5 |
108.464 |
H4 |
C1 |
H6 |
108.464 |
|
H5 |
C1 |
H6 |
108.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.