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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 PF3CH2 (phosphorane, trifluoromethylene-)
1A' CS
1910171554
InChI=1S/CH2F3P/c1-5(2,3)4/h1H2 INChIKey=ZPUBUUGBPJEQTR-UHFFFAOYSA-N
HF/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
-0.0314 |
0.1523 |
0.0000 |
|
-0.0154 |
-0.0273 |
0.1523 |
C2 |
-0.5001 |
1.7301 |
0.0000 |
|
-0.2458 |
-0.4355 |
1.7301 |
F3 |
1.5159 |
-0.4729 |
0.0000 |
|
0.7450 |
1.3202 |
-0.4729 |
F4 |
-0.5001 |
-0.7166 |
1.3090 |
|
0.8942 |
-1.0788 |
-0.7166 |
F5 |
-0.5001 |
-0.7166 |
-1.3090 |
|
-1.3858 |
0.2078 |
-0.7166 |
H6 |
-0.5851 |
2.2456 |
-0.9324 |
|
-1.0996 |
-0.0513 |
2.2456 |
H7 |
-0.5851 |
2.2456 |
0.9324 |
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0.5244 |
-0.9678 |
2.2456 |
Atom - Atom Distances (Å)
|
P1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
P1 |
| 1.6460 |
1.6688 |
1.6395 |
1.6395 |
2.3575 |
2.3575 |
C2 |
1.6460 |
| 2.9862 |
2.7749 |
2.7749 |
1.0688 |
1.0688 |
F3 |
1.6688 |
2.9862 |
| 2.4160 |
2.4160 |
3.5600 |
3.5600 |
F4 |
1.6395 |
2.7749 |
2.4160 |
| 2.6180 |
3.7156 |
2.9873 |
F5 |
1.6395 |
2.7749 |
2.4160 |
2.6180 |
| 2.9873 |
3.7156 |
H6 |
2.3575 |
1.0688 |
3.5600 |
3.7156 |
2.9873 |
| 1.8648 |
H7 |
2.3575 |
1.0688 |
3.5600 |
2.9873 |
3.7156 |
1.8648 |
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Maximum atom distance is 3.7156Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
P1 |
F3 |
128.544 |
|
C2 |
P1 |
F4 |
115.253 |
C2 |
P1 |
F5 |
115.253 |
|
F3 |
P1 |
F4 |
93.814 |
F3 |
P1 |
F5 |
93.814 |
|
F4 |
P1 |
F5 |
105.953 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
C2 |
H6 |
119.013 |
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P1 |
C2 |
H7 |
119.013 |
H6 |
C2 |
H7 |
121.472 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.