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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=
QCISD(T)=FULL/aug-cc-pVQZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3767 |
|
0.0000 |
1.3767 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5502 |
|
0.0000 |
-0.5502 |
0.0000 |
H3 |
0.0000 |
-1.1700 |
-1.6578 |
|
-1.1700 |
1.6578 |
-0.0000 |
H4 |
-1.0132 |
0.5850 |
-1.6578 |
|
0.5850 |
1.6578 |
1.0132 |
H5 |
1.0132 |
0.5850 |
-1.6578 |
|
0.5850 |
1.6578 |
-1.0132 |
H6 |
0.0000 |
1.2356 |
1.2011 |
|
1.2356 |
-1.2011 |
0.0000 |
H7 |
-1.0700 |
-0.6178 |
1.2011 |
|
-0.6178 |
-1.2011 |
1.0700 |
H8 |
1.0700 |
-0.6178 |
1.2011 |
|
-0.6178 |
-1.2011 |
-1.0700 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9269 |
1.2033 |
1.2033 |
1.2033 |
2.8586 |
2.8586 |
2.8586 |
P2 |
1.9269 |
| 2.4989 |
2.4989 |
2.4989 |
1.3965 |
1.3965 |
1.3965 |
H3 |
1.2033 |
2.4989 |
| 2.0264 |
2.0264 |
3.7363 |
3.1022 |
3.1022 |
H4 |
1.2033 |
2.4989 |
2.0264 |
| 2.0264 |
3.1022 |
3.1022 |
3.7363 |
H5 |
1.2033 |
2.4989 |
2.0264 |
2.0264 |
| 3.1022 |
3.7363 |
3.1022 |
H6 |
2.8586 |
1.3965 |
3.7363 |
3.1022 |
3.1022 |
| 2.1400 |
2.1400 |
H7 |
2.8586 |
1.3965 |
3.1022 |
3.1022 |
3.7363 |
2.1400 |
| 2.1400 |
H8 |
2.8586 |
1.3965 |
3.1022 |
3.7363 |
3.1022 |
2.1400 |
2.1400 |
|
Maximum atom distance is 3.7363Å
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 |
117.781 |
|
B1 |
P2 |
H7 |
117.781 |
B1 |
P2 |
H8 |
117.781 |
|
P2 |
B1 |
H3 |
103.512 |
P2 |
B1 |
H4 |
103.512 |
|
P2 |
B1 |
H5 |
103.512 |
H3 |
B1 |
H4 |
114.715 |
|
H3 |
B1 |
H5 |
114.715 |
H4 |
B1 |
H5 |
114.715 |
|
H6 |
P2 |
H7 |
100.028 |
H6 |
P2 |
H8 |
100.028 |
|
H7 |
P2 |
H8 |
100.028 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.