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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=
MP2/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 |
-1.5111 |
|
-1.5111 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.6042 |
|
0.6042 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1977 |
-1.7791 |
|
-1.7791 |
-1.1977 |
0.0000 |
H4 |
-1.0373 |
0.5989 |
-1.7791 |
|
-1.7791 |
0.5989 |
-1.0373 |
H5 |
1.0373 |
0.5989 |
-1.7791 |
|
-1.7791 |
0.5989 |
1.0373 |
H6 |
0.0000 |
1.2732 |
1.2769 |
|
1.2769 |
1.2732 |
0.0000 |
H7 |
-1.1027 |
-0.6366 |
1.2769 |
|
1.2769 |
-0.6366 |
-1.1027 |
H8 |
1.1027 |
-0.6366 |
1.2769 |
|
1.2769 |
-0.6366 |
1.1027 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.1153 |
1.2273 |
1.2273 |
1.2273 |
3.0650 |
3.0650 |
3.0650 |
P2 |
2.1153 |
| 2.6673 |
2.6673 |
2.6673 |
1.4400 |
1.4400 |
1.4400 |
H3 |
1.2273 |
2.6673 |
| 2.0745 |
2.0745 |
3.9299 |
3.2969 |
3.2969 |
H4 |
1.2273 |
2.6673 |
2.0745 |
| 2.0745 |
3.2969 |
3.2969 |
3.9299 |
H5 |
1.2273 |
2.6673 |
2.0745 |
2.0745 |
| 3.2969 |
3.9299 |
3.2969 |
H6 |
3.0650 |
1.4400 |
3.9299 |
3.2969 |
3.2969 |
| 2.2053 |
2.2053 |
H7 |
3.0650 |
1.4400 |
3.2969 |
3.2969 |
3.9299 |
2.2053 |
| 2.2053 |
H8 |
3.0650 |
1.4400 |
3.2969 |
3.9299 |
3.2969 |
2.2053 |
2.2053 |
|
Maximum atom distance is 3.9299Å
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 |
117.850 |
|
B1 |
P2 |
H7 |
117.850 |
B1 |
P2 |
H8 |
117.850 |
|
P2 |
B1 |
H3 |
102.609 |
P2 |
B1 |
H4 |
102.609 |
|
P2 |
B1 |
H5 |
102.609 |
H3 |
B1 |
H4 |
115.373 |
|
H3 |
B1 |
H5 |
115.373 |
H4 |
B1 |
H5 |
115.373 |
|
H6 |
P2 |
H7 |
99.942 |
H6 |
P2 |
H8 |
99.942 |
|
H7 |
P2 |
H8 |
99.942 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.