|
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=
B3PW91/3-21G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4369 |
|
0.0000 |
1.4369 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5755 |
|
0.0000 |
-0.5755 |
0.0000 |
H3 |
0.0000 |
-1.1767 |
-1.7186 |
|
-1.1767 |
1.7186 |
-0.0000 |
H4 |
-1.0190 |
0.5883 |
-1.7186 |
|
0.5883 |
1.7186 |
1.0190 |
H5 |
1.0190 |
0.5883 |
-1.7186 |
|
0.5883 |
1.7186 |
-1.0190 |
H6 |
0.0000 |
1.2614 |
1.2359 |
|
1.2614 |
-1.2359 |
0.0000 |
H7 |
-1.0924 |
-0.6307 |
1.2359 |
|
-0.6307 |
-1.2359 |
1.0924 |
H8 |
1.0924 |
-0.6307 |
1.2359 |
|
-0.6307 |
-1.2359 |
-1.0924 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0124 |
1.2099 |
1.2099 |
1.2099 |
2.9555 |
2.9555 |
2.9555 |
P2 |
2.0124 |
| 2.5783 |
2.5783 |
2.5783 |
1.4239 |
1.4239 |
1.4239 |
H3 |
1.2099 |
2.5783 |
| 2.0381 |
2.0381 |
3.8306 |
3.1970 |
3.1970 |
H4 |
1.2099 |
2.5783 |
2.0381 |
| 2.0381 |
3.1970 |
3.1970 |
3.8306 |
H5 |
1.2099 |
2.5783 |
2.0381 |
2.0381 |
| 3.1970 |
3.8306 |
3.1970 |
H6 |
2.9555 |
1.4239 |
3.8306 |
3.1970 |
3.1970 |
| 2.1849 |
2.1849 |
H7 |
2.9555 |
1.4239 |
3.1970 |
3.1970 |
3.8306 |
2.1849 |
| 2.1849 |
H8 |
2.9555 |
1.4239 |
3.1970 |
3.8306 |
3.1970 |
2.1849 |
2.1849 |
|
Maximum atom distance is 3.8306Å
between atoms H3 and H6.
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 |
117.634 |
|
B1 |
P2 |
H7 |
117.634 |
B1 |
P2 |
H8 |
117.634 |
|
P2 |
B1 |
H3 |
103.463 |
P2 |
B1 |
H4 |
103.463 |
|
P2 |
B1 |
H5 |
103.463 |
H3 |
B1 |
H4 |
114.752 |
|
H3 |
B1 |
H5 |
114.752 |
H4 |
B1 |
H5 |
114.752 |
|
H6 |
P2 |
H7 |
100.213 |
H6 |
P2 |
H8 |
100.213 |
|
H7 |
P2 |
H8 |
100.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.