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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 PF3CH2 (phosphorane, trifluoromethylene-)
1A' CS
1910171554
InChI=1S/CH2F3P/c1-5(2,3)4/h1H2 INChIKey=ZPUBUUGBPJEQTR-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0219 |
0.1240 |
0.0000 |
|
0.1166 |
0.0000 |
0.0476 |
| C2 |
-0.5017 |
1.6816 |
0.0000 |
|
1.6902 |
0.0000 |
0.4720 |
| F3 |
1.4851 |
-0.4369 |
0.0000 |
|
-1.1614 |
0.0000 |
1.0235 |
| F4 |
-0.5017 |
-0.6932 |
1.2685 |
|
-0.3190 |
1.2685 |
-0.7941 |
| F5 |
-0.5017 |
-0.6932 |
-1.2685 |
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-0.3190 |
-1.2685 |
-0.7941 |
| H6 |
-0.4978 |
2.2306 |
-0.9420 |
|
2.1526 |
-0.9420 |
0.7680 |
| H7 |
-0.4978 |
2.2306 |
0.9420 |
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2.1526 |
0.9420 |
0.7680 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
| P1 |
| 1.6298 |
1.6080 |
1.5834 |
1.5834 |
2.3562 |
2.3562 |
| C2 |
1.6298 |
| 2.9044 |
2.6924 |
2.6924 |
1.0903 |
1.0903 |
| F3 |
1.6080 |
2.9044 |
| 2.3711 |
2.3711 |
3.4547 |
3.4547 |
| F4 |
1.5834 |
2.6924 |
2.3711 |
| 2.5370 |
3.6654 |
2.9420 |
| F5 |
1.5834 |
2.6924 |
2.3711 |
2.5370 |
| 2.9420 |
3.6654 |
| H6 |
2.3562 |
1.0903 |
3.4547 |
3.6654 |
2.9420 |
| 1.8840 |
| H7 |
2.3562 |
1.0903 |
3.4547 |
2.9420 |
3.6654 |
1.8840 |
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Maximum atom distance is 3.6654Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
F3 |
127.536 |
|
C2 |
P1 |
F4 |
113.830 |
|
C2 |
P1 |
F5 |
113.830 |
|
F3 |
P1 |
F4 |
95.967 |
|
F3 |
P1 |
F5 |
95.967 |
|
F4 |
P1 |
F5 |
106.477 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H6 |
118.696 |
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P1 |
C2 |
H7 |
118.696 |
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H6 |
C2 |
H7 |
119.530 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.