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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3BH2 (methylborane)
1A' CS
1910171554
InChI=1S/CH5B/c1-2/h2H2,1H3 INChIKey=PLFLRQISROSEIJ-UHFFFAOYSA-N
M06-2X/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0121 |
-0.6840 |
0.0000 |
|
0.0000 |
-0.0121 |
-0.6840 |
| B2 |
-0.0121 |
0.8785 |
0.0000 |
|
0.0000 |
-0.0121 |
0.8785 |
| H3 |
1.0452 |
-0.9935 |
0.0000 |
|
-0.0014 |
1.0452 |
-0.9935 |
| H4 |
-0.4667 |
-1.1223 |
0.8929 |
|
0.8935 |
-0.4655 |
-1.1223 |
| H5 |
-0.4667 |
-1.1223 |
-0.8929 |
|
-0.8922 |
-0.4679 |
-1.1223 |
| H6 |
0.0109 |
1.4749 |
-1.0060 |
|
-1.0061 |
0.0095 |
1.4749 |
| H7 |
0.0109 |
1.4749 |
1.0060 |
|
1.0060 |
0.0122 |
1.4749 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5625 |
1.1017 |
1.0936 |
1.0936 |
2.3819 |
2.3819 |
| B2 |
1.5625 |
| 2.1500 |
2.2376 |
2.2376 |
1.1698 |
1.1698 |
| H3 |
1.1017 |
2.1500 |
| 1.7606 |
1.7606 |
2.8592 |
2.8592 |
| H4 |
1.0936 |
2.2376 |
1.7606 |
| 1.7857 |
3.2526 |
2.6431 |
| H5 |
1.0936 |
2.2376 |
1.7606 |
1.7857 |
| 2.6431 |
3.2526 |
| H6 |
2.3819 |
1.1698 |
2.8592 |
3.2526 |
2.6431 |
| 2.0121 |
| H7 |
2.3819 |
1.1698 |
2.8592 |
2.6431 |
3.2526 |
2.0121 |
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Maximum atom distance is 3.2526Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
B2 |
H6 |
120.653 |
|
C1 |
B2 |
H7 |
120.653 |
|
B2 |
C1 |
H3 |
106.316 |
|
B2 |
C1 |
H4 |
113.625 |
|
B2 |
C1 |
H5 |
113.625 |
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H3 |
C1 |
H4 |
106.639 |
|
H3 |
C1 |
H5 |
106.639 |
|
H4 |
C1 |
H5 |
109.466 |
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H6 |
B2 |
H7 |
118.643 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.