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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=
BLYP/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4108 |
|
-1.4108 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5610 |
|
0.5610 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1809 |
-1.6930 |
|
-1.6930 |
-1.1723 |
0.1424 |
H4 |
-1.0227 |
0.5904 |
-1.6930 |
|
-1.6930 |
0.4628 |
-1.0864 |
H5 |
1.0227 |
0.5904 |
-1.6930 |
|
-1.6930 |
0.7095 |
0.9440 |
H6 |
0.0000 |
1.2502 |
1.2394 |
|
1.2394 |
1.2410 |
-0.1508 |
H7 |
-1.0827 |
-0.6251 |
1.2394 |
|
1.2394 |
-0.7511 |
-0.9994 |
H8 |
1.0827 |
-0.6251 |
1.2394 |
|
1.2394 |
-0.4899 |
1.1502 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9718 |
1.2141 |
1.2141 |
1.2141 |
2.9302 |
2.9302 |
2.9302 |
P2 |
1.9718 |
| 2.5446 |
2.5446 |
2.5446 |
1.4223 |
1.4223 |
1.4223 |
H3 |
1.2141 |
2.5446 |
| 2.0453 |
2.0453 |
3.8090 |
3.1749 |
3.1749 |
H4 |
1.2141 |
2.5446 |
2.0453 |
| 2.0453 |
3.1749 |
3.1749 |
3.8090 |
H5 |
1.2141 |
2.5446 |
2.0453 |
2.0453 |
| 3.1749 |
3.8090 |
3.1749 |
H6 |
2.9302 |
1.4223 |
3.8090 |
3.1749 |
3.1749 |
| 2.1653 |
2.1653 |
H7 |
2.9302 |
1.4223 |
3.1749 |
3.1749 |
3.8090 |
2.1653 |
| 2.1653 |
H8 |
2.9302 |
1.4223 |
3.1749 |
3.8090 |
3.1749 |
2.1653 |
2.1653 |
|
Maximum atom distance is 3.8090Å
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 |
118.486 |
|
B1 |
P2 |
H7 |
118.486 |
B1 |
P2 |
H8 |
118.486 |
|
P2 |
B1 |
H3 |
103.440 |
P2 |
B1 |
H4 |
103.440 |
|
P2 |
B1 |
H5 |
103.440 |
H3 |
B1 |
H4 |
114.769 |
|
H3 |
B1 |
H5 |
114.769 |
H4 |
B1 |
H5 |
114.769 |
|
H6 |
P2 |
H7 |
99.137 |
H6 |
P2 |
H8 |
99.137 |
|
H7 |
P2 |
H8 |
99.137 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.