|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for BH3PH3 (borane phosphine)
1A1 C3V
1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=
B2PLYP=FULL/Def2TZVPP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3791 |
|
-1.3791 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5512 |
|
0.5512 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1674 |
-1.6633 |
|
-1.6633 |
-0.7688 |
-0.8786 |
H4 |
-1.0110 |
0.5837 |
-1.6633 |
|
-1.6633 |
-0.3765 |
1.1051 |
H5 |
1.0110 |
0.5837 |
-1.6633 |
|
-1.6633 |
1.1453 |
-0.2265 |
H6 |
0.0000 |
1.2379 |
1.2059 |
|
1.2059 |
0.8152 |
0.9316 |
H7 |
-1.0721 |
-0.6190 |
1.2059 |
|
1.2059 |
-1.2144 |
0.2401 |
H8 |
1.0721 |
-0.6190 |
1.2059 |
|
1.2059 |
0.3992 |
-1.1718 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9302 |
1.2015 |
1.2015 |
1.2015 |
2.8661 |
2.8661 |
2.8661 |
P2 |
1.9302 |
| 2.5034 |
2.5034 |
2.5034 |
1.4004 |
1.4004 |
1.4004 |
H3 |
1.2015 |
2.5034 |
| 2.0221 |
2.0221 |
3.7441 |
3.1117 |
3.1117 |
H4 |
1.2015 |
2.5034 |
2.0221 |
| 2.0221 |
3.1117 |
3.1117 |
3.7441 |
H5 |
1.2015 |
2.5034 |
2.0221 |
2.0221 |
| 3.1117 |
3.7441 |
3.1117 |
H6 |
2.8661 |
1.4004 |
3.7441 |
3.1117 |
3.1117 |
| 2.1441 |
2.1441 |
H7 |
2.8661 |
1.4004 |
3.1117 |
3.1117 |
3.7441 |
2.1441 |
| 2.1441 |
H8 |
2.8661 |
1.4004 |
3.1117 |
3.7441 |
3.1117 |
2.1441 |
2.1441 |
|
Maximum atom distance is 3.7441Å
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 |
117.876 |
|
B1 |
P2 |
H7 |
117.876 |
B1 |
P2 |
H8 |
117.876 |
|
P2 |
B1 |
H3 |
103.683 |
P2 |
B1 |
H4 |
103.683 |
|
P2 |
B1 |
H5 |
103.683 |
H3 |
B1 |
H4 |
114.586 |
|
H3 |
B1 |
H5 |
114.586 |
H4 |
B1 |
H5 |
114.586 |
|
H6 |
P2 |
H7 |
99.908 |
H6 |
P2 |
H8 |
99.908 |
|
H7 |
P2 |
H8 |
99.908 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.