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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=
HF/CEP-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.5694 |
|
-1.5694 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.6262 |
|
0.6262 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1868 |
-1.8036 |
|
-1.8036 |
1.1868 |
-0.0000 |
H4 |
-1.0278 |
0.5934 |
-1.8036 |
|
-1.8036 |
-0.5934 |
1.0278 |
H5 |
1.0278 |
0.5934 |
-1.8036 |
|
-1.8036 |
-0.5934 |
-1.0278 |
H6 |
0.0000 |
1.2579 |
1.2884 |
|
1.2884 |
-1.2579 |
0.0000 |
H7 |
-1.0894 |
-0.6289 |
1.2884 |
|
1.2884 |
0.6289 |
1.0894 |
H8 |
1.0894 |
-0.6289 |
1.2884 |
|
1.2884 |
0.6289 |
-1.0894 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.1956 |
1.2097 |
1.2097 |
1.2097 |
3.1224 |
3.1224 |
3.1224 |
P2 |
2.1956 |
| 2.7042 |
2.7042 |
2.7042 |
1.4215 |
1.4215 |
1.4215 |
H3 |
1.2097 |
2.7042 |
| 2.0556 |
2.0556 |
3.9417 |
3.3254 |
3.3254 |
H4 |
1.2097 |
2.7042 |
2.0556 |
| 2.0556 |
3.3254 |
3.3254 |
3.9417 |
H5 |
1.2097 |
2.7042 |
2.0556 |
2.0556 |
| 3.3254 |
3.9417 |
3.3254 |
H6 |
3.1224 |
1.4215 |
3.9417 |
3.3254 |
3.3254 |
| 2.1787 |
2.1787 |
H7 |
3.1224 |
1.4215 |
3.3254 |
3.3254 |
3.9417 |
2.1787 |
| 2.1787 |
H8 |
3.1224 |
1.4215 |
3.3254 |
3.9417 |
3.3254 |
2.1787 |
2.1787 |
|
Maximum atom distance is 3.9417Å
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 |
117.764 |
|
B1 |
P2 |
H7 |
117.764 |
B1 |
P2 |
H8 |
117.764 |
|
P2 |
B1 |
H3 |
101.162 |
P2 |
B1 |
H4 |
101.162 |
|
P2 |
B1 |
H5 |
101.162 |
H3 |
B1 |
H4 |
116.346 |
|
H3 |
B1 |
H5 |
116.346 |
H4 |
B1 |
H5 |
116.346 |
|
H6 |
P2 |
H7 |
100.050 |
H6 |
P2 |
H8 |
100.050 |
|
H7 |
P2 |
H8 |
100.050 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.