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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
CCSD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0234 |
0.1157 |
0.0000 |
|
-0.0115 |
-0.0204 |
0.1157 |
| C2 |
-0.4853 |
1.6549 |
0.0000 |
|
-0.2385 |
-0.4226 |
1.6549 |
| F3 |
1.4471 |
-0.3944 |
0.0000 |
|
0.7111 |
1.2603 |
-0.3944 |
| F4 |
-0.4853 |
-0.6944 |
1.2236 |
|
0.8272 |
-1.0239 |
-0.6944 |
| F5 |
-0.4853 |
-0.6944 |
-1.2236 |
|
-1.3041 |
0.1786 |
-0.6944 |
| H6 |
-0.5132 |
2.1914 |
-0.9351 |
|
-1.0666 |
0.0125 |
2.1914 |
| H7 |
-0.5132 |
2.1914 |
0.9351 |
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0.5622 |
-0.9065 |
2.1914 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
| P1 |
| 1.6070 |
1.5564 |
1.5385 |
1.5385 |
2.3287 |
2.3287 |
| C2 |
1.6070 |
| 2.8167 |
2.6489 |
2.6489 |
1.0784 |
1.0784 |
| F3 |
1.5564 |
2.8167 |
| 2.3068 |
2.3068 |
3.3769 |
3.3769 |
| F4 |
1.5385 |
2.6489 |
2.3068 |
| 2.4472 |
3.6040 |
2.9003 |
| F5 |
1.5385 |
2.6489 |
2.3068 |
2.4472 |
| 2.9003 |
3.6040 |
| H6 |
2.3287 |
1.0784 |
3.3769 |
3.6040 |
2.9003 |
| 1.8701 |
| H7 |
2.3287 |
1.0784 |
3.3769 |
2.9003 |
3.6040 |
1.8701 |
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Maximum atom distance is 3.6040Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
F3 |
125.836 |
|
C2 |
P1 |
F4 |
114.713 |
|
C2 |
P1 |
F5 |
114.713 |
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F3 |
P1 |
F4 |
96.376 |
|
F3 |
P1 |
F5 |
96.376 |
|
F4 |
P1 |
F5 |
105.374 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H6 |
118.943 |
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P1 |
C2 |
H7 |
118.943 |
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H6 |
C2 |
H7 |
120.244 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.