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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 BH3PH3 (borane phosphine)
1A1 C3V
1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=
MP3=FULL/aug-cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3794 |
|
-1.3794 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5514 |
|
0.5514 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1668 |
-1.6595 |
|
-1.6595 |
1.1668 |
-0.0000 |
H4 |
-1.0105 |
0.5834 |
-1.6595 |
|
-1.6595 |
-0.5834 |
1.0105 |
H5 |
1.0105 |
0.5834 |
-1.6595 |
|
-1.6595 |
-0.5834 |
-1.0105 |
H6 |
0.0000 |
1.2373 |
1.2017 |
|
1.2017 |
-1.2373 |
0.0000 |
H7 |
-1.0715 |
-0.6186 |
1.2017 |
|
1.2017 |
0.6186 |
1.0715 |
H8 |
1.0715 |
-0.6186 |
1.2017 |
|
1.2017 |
0.6186 |
-1.0715 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9308 |
1.1999 |
1.1999 |
1.1999 |
2.8623 |
2.8623 |
2.8623 |
P2 |
1.9308 |
| 2.4999 |
2.4999 |
2.4999 |
1.3978 |
1.3978 |
1.3978 |
H3 |
1.1999 |
2.4999 |
| 2.0209 |
2.0209 |
3.7371 |
3.1040 |
3.1040 |
H4 |
1.1999 |
2.4999 |
2.0209 |
| 2.0209 |
3.1040 |
3.1040 |
3.7371 |
H5 |
1.1999 |
2.4999 |
2.0209 |
2.0209 |
| 3.1040 |
3.7371 |
3.1040 |
H6 |
2.8623 |
1.3978 |
3.7371 |
3.1040 |
3.1040 |
| 2.1431 |
2.1431 |
H7 |
2.8623 |
1.3978 |
3.1040 |
3.1040 |
3.7371 |
2.1431 |
| 2.1431 |
H8 |
2.8623 |
1.3978 |
3.1040 |
3.7371 |
3.1040 |
2.1431 |
2.1431 |
|
Maximum atom distance is 3.7371Å
between atoms H4 and H8.
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 |
B1 |
P2 |
H6 |
117.725 |
|
B1 |
P2 |
H7 |
117.725 |
B1 |
P2 |
H8 |
117.725 |
|
P2 |
B1 |
H3 |
103.500 |
P2 |
B1 |
H4 |
103.500 |
|
P2 |
B1 |
H5 |
103.500 |
H3 |
B1 |
H4 |
114.725 |
|
H3 |
B1 |
H5 |
114.725 |
H4 |
B1 |
H5 |
114.725 |
|
H6 |
P2 |
H7 |
100.099 |
H6 |
P2 |
H8 |
100.099 |
|
H7 |
P2 |
H8 |
100.099 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.