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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 CH2PH (Phosphaethene)
1A' CS
1910171554
InChI=1S/CH3P/c1-2/h2H,1H2 INChIKey=HIQXJRBKNONWAH-UHFFFAOYSA-N
CCSD(T)=FULL/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0568 |
1.0890 |
0.0000 |
|
1.0864 |
0.0939 |
0.0000 |
P2 |
0.0568 |
-0.6066 |
0.0000 |
|
-0.6082 |
0.0362 |
0.0000 |
H3 |
-0.8421 |
1.7204 |
0.0000 |
|
1.7481 |
-0.7830 |
0.0000 |
H4 |
1.0180 |
1.6235 |
0.0000 |
|
1.5879 |
1.0727 |
0.0000 |
H5 |
-1.3697 |
-0.7789 |
0.0000 |
|
-0.7318 |
-1.3955 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
P2 |
H3 |
H4 |
H5 |
C1 |
| 1.6955 |
1.0985 |
1.0998 |
2.3504 |
P2 |
1.6955 |
| 2.4946 |
2.4284 |
1.4370 |
H3 |
1.0985 |
2.4946 |
| 1.8626 |
2.5544 |
H4 |
1.0998 |
2.4284 |
1.8626 |
| 3.3872 |
H5 |
2.3504 |
1.4370 |
2.5544 |
3.3872 |
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Maximum atom distance is 3.3872Å
between atoms H4 and H5.
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 |
C1 |
P2 |
H5 |
96.889 |
|
P2 |
C1 |
H3 |
125.085 |
P2 |
C1 |
H4 |
119.081 |
|
H3 |
C1 |
H4 |
115.834 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.