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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2PH (Phosphaethene)
1A' CS
1910171554
InChI=1S/CH3P/c1-2/h2H,1H2 INChIKey=HIQXJRBKNONWAH-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0566 |
1.0604 |
0.0000 |
|
1.0577 |
0.0945 |
0.0000 |
| P2 |
0.0566 |
-0.5971 |
0.0000 |
|
-0.5987 |
0.0352 |
0.0000 |
| H3 |
-0.8289 |
1.7056 |
0.0000 |
|
1.7342 |
-0.7673 |
0.0000 |
| H4 |
0.9991 |
1.6193 |
0.0000 |
|
1.5825 |
1.0565 |
0.0000 |
| H5 |
-1.3584 |
-0.7312 |
0.0000 |
|
-0.6821 |
-1.3838 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
| C1 |
| 1.6575 |
1.0956 |
1.0958 |
2.2831 |
| P2 |
1.6575 |
| 2.4671 |
2.4085 |
1.4214 |
| H3 |
1.0956 |
2.4671 |
| 1.8301 |
2.4937 |
| H4 |
1.0958 |
2.4085 |
1.8301 |
| 3.3291 |
| H5 |
2.2831 |
1.4214 |
2.4937 |
3.3291 |
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Maximum atom distance is 3.3291Å
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 |
95.415 |
|
P2 |
C1 |
H3 |
126.078 |
|
P2 |
C1 |
H4 |
120.665 |
|
H3 |
C1 |
H4 |
113.258 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.