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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
mPW1PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0149 |
-0.6860 |
0.0000 |
|
0.0000 |
-0.0149 |
-0.6860 |
| B2 |
-0.0149 |
0.8766 |
0.0000 |
|
0.0000 |
-0.0149 |
0.8766 |
| H3 |
1.0506 |
-0.9904 |
0.0000 |
|
-0.0010 |
1.0506 |
-0.9904 |
| H4 |
-0.4565 |
-1.1337 |
0.8970 |
|
0.8974 |
-0.4556 |
-1.1337 |
| H5 |
-0.4565 |
-1.1337 |
-0.8970 |
|
-0.8965 |
-0.4573 |
-1.1337 |
| H6 |
0.0129 |
1.4952 |
-1.0282 |
|
-1.0282 |
0.0119 |
1.4952 |
| H7 |
0.0129 |
1.4952 |
1.0282 |
|
1.0282 |
0.0138 |
1.4952 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5626 |
1.1081 |
1.0954 |
1.0954 |
2.4116 |
2.4116 |
| B2 |
1.5626 |
| 2.1496 |
2.2452 |
2.2452 |
1.2003 |
1.2003 |
| H3 |
1.1081 |
2.1496 |
| 1.7597 |
1.7597 |
2.8831 |
2.8831 |
| H4 |
1.0954 |
2.2452 |
1.7597 |
| 1.7939 |
3.2921 |
2.6737 |
| H5 |
1.0954 |
2.2452 |
1.7597 |
1.7939 |
| 2.6737 |
3.2921 |
| H6 |
2.4116 |
1.2003 |
2.8831 |
3.2921 |
2.6737 |
| 2.0564 |
| H7 |
2.4116 |
1.2003 |
2.8831 |
2.6737 |
3.2921 |
2.0564 |
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Maximum atom distance is 3.2921Å
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 |
121.023 |
|
C1 |
B2 |
H7 |
121.023 |
|
B2 |
C1 |
H3 |
105.943 |
|
B2 |
C1 |
H4 |
114.121 |
|
B2 |
C1 |
H5 |
114.121 |
|
H3 |
C1 |
H4 |
105.985 |
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H3 |
C1 |
H5 |
105.985 |
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H4 |
C1 |
H5 |
109.934 |
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H6 |
B2 |
H7 |
117.885 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.