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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
PBEPBEultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0212 |
-0.6811 |
0.0000 |
|
0.0000 |
-0.0212 |
-0.6811 |
| B2 |
-0.0212 |
0.8702 |
0.0000 |
|
0.0000 |
-0.0212 |
0.8702 |
| H3 |
1.0634 |
-0.9310 |
0.0000 |
|
-0.0009 |
1.0634 |
-0.9310 |
| H4 |
-0.4286 |
-1.1558 |
0.9025 |
|
0.9029 |
-0.4278 |
-1.1558 |
| H5 |
-0.4286 |
-1.1558 |
-0.9025 |
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-0.9022 |
-0.4294 |
-1.1558 |
| H6 |
0.0133 |
1.4890 |
-1.0323 |
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-1.0323 |
0.0124 |
1.4890 |
| H7 |
0.0133 |
1.4890 |
1.0323 |
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1.0322 |
0.0142 |
1.4890 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5513 |
1.1130 |
1.0981 |
1.0981 |
2.4033 |
2.4033 |
| B2 |
1.5513 |
| 2.1025 |
2.2550 |
2.2550 |
1.2040 |
1.2040 |
| H3 |
1.1130 |
2.1025 |
| 1.7582 |
1.7582 |
2.8328 |
2.8328 |
| H4 |
1.0981 |
2.2550 |
1.7582 |
| 1.8051 |
3.3066 |
2.6846 |
| H5 |
1.0981 |
2.2550 |
1.7582 |
1.8051 |
| 2.6846 |
3.3066 |
| H6 |
2.4033 |
1.2040 |
2.8328 |
3.3066 |
2.6846 |
| 2.0645 |
| H7 |
2.4033 |
1.2040 |
2.8328 |
2.6846 |
3.3066 |
2.0645 |
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Maximum atom distance is 3.3066Å
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 |
120.928 |
|
C1 |
B2 |
H7 |
120.928 |
|
B2 |
C1 |
H3 |
102.974 |
|
B2 |
C1 |
H4 |
115.611 |
|
B2 |
C1 |
H5 |
115.611 |
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H3 |
C1 |
H4 |
105.339 |
|
H3 |
C1 |
H5 |
105.339 |
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H4 |
C1 |
H5 |
110.546 |
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H6 |
B2 |
H7 |
118.038 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.