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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 CH3BH2 (methylborane)
1A' CS
1910171554
InChI=1S/CH5B/c1-2/h2H2,1H3 INChIKey=PLFLRQISROSEIJ-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0233 |
-0.6834 |
0.0000 |
|
0.0000 |
-0.0233 |
-0.6834 |
B2 |
-0.0233 |
0.8718 |
0.0000 |
|
0.0000 |
-0.0233 |
0.8718 |
H3 |
1.0754 |
-0.9171 |
0.0000 |
|
-0.0010 |
1.0754 |
-0.9171 |
H4 |
-0.4243 |
-1.1681 |
0.9119 |
|
0.9123 |
-0.4234 |
-1.1681 |
H5 |
-0.4243 |
-1.1681 |
-0.9119 |
|
-0.9115 |
-0.4252 |
-1.1681 |
H6 |
0.0149 |
1.4975 |
-1.0452 |
|
-1.0452 |
0.0139 |
1.4975 |
H7 |
0.0149 |
1.4975 |
1.0452 |
|
1.0452 |
0.0159 |
1.4975 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5553 |
1.1233 |
1.1078 |
1.1078 |
2.4187 |
2.4187 |
B2 |
1.5553 |
| 2.0994 |
2.2701 |
2.2701 |
1.2187 |
1.2187 |
H3 |
1.1233 |
2.0994 |
| 1.7730 |
1.7730 |
2.8368 |
2.8368 |
H4 |
1.1078 |
2.2701 |
1.7730 |
| 1.8238 |
3.3359 |
2.7048 |
H5 |
1.1078 |
2.2701 |
1.7730 |
1.8238 |
| 2.7048 |
3.3359 |
H6 |
2.4187 |
1.2187 |
2.8368 |
3.3359 |
2.7048 |
| 2.0903 |
H7 |
2.4187 |
1.2187 |
2.8368 |
2.7048 |
3.3359 |
2.0903 |
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Maximum atom distance is 3.3359Å
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 |
120.888 |
|
C1 |
B2 |
H7 |
120.888 |
B2 |
C1 |
H3 |
102.008 |
|
B2 |
C1 |
H4 |
115.944 |
B2 |
C1 |
H5 |
115.944 |
|
H3 |
C1 |
H4 |
105.248 |
H3 |
C1 |
H5 |
105.248 |
|
H4 |
C1 |
H5 |
110.804 |
H6 |
B2 |
H7 |
118.097 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.