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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0379 |
0.1551 |
0.0000 |
|
0.1496 |
0.0000 |
0.0558 |
| C2 |
-0.5056 |
1.7465 |
0.0000 |
|
1.7288 |
0.0000 |
0.5633 |
| F3 |
1.5428 |
-0.5347 |
0.0000 |
|
-1.3093 |
0.0000 |
0.9756 |
| F4 |
-0.5056 |
-0.6958 |
1.3821 |
|
-0.2914 |
1.3821 |
-0.8093 |
| F5 |
-0.5056 |
-0.6958 |
-1.3821 |
|
-0.2914 |
-1.3821 |
-0.8093 |
| H6 |
-0.5903 |
2.2659 |
-0.9451 |
|
2.2060 |
-0.9451 |
0.7853 |
| H7 |
-0.5903 |
2.2659 |
0.9451 |
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2.2060 |
0.9451 |
0.7853 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
| P1 |
| 1.6587 |
1.7247 |
1.6891 |
1.6891 |
2.3778 |
2.3778 |
| C2 |
1.6587 |
| 3.0660 |
2.8063 |
2.8063 |
1.0818 |
1.0818 |
| F3 |
1.7247 |
3.0660 |
| 2.4764 |
2.4764 |
3.6451 |
3.6451 |
| F4 |
1.6891 |
2.8063 |
2.4764 |
| 2.7642 |
3.7677 |
2.9950 |
| F5 |
1.6891 |
2.8063 |
2.4764 |
2.7642 |
| 2.9950 |
3.7677 |
| H6 |
2.3778 |
1.0818 |
3.6451 |
3.7677 |
2.9950 |
| 1.8903 |
| H7 |
2.3778 |
1.0818 |
3.6451 |
2.9950 |
3.7677 |
1.8903 |
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Maximum atom distance is 3.7677Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
F3 |
129.952 |
|
C2 |
P1 |
F4 |
113.908 |
|
C2 |
P1 |
F5 |
113.908 |
|
F3 |
P1 |
F4 |
92.998 |
|
F3 |
P1 |
F5 |
92.998 |
|
F4 |
P1 |
F5 |
109.820 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H6 |
118.863 |
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P1 |
C2 |
H7 |
118.863 |
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H6 |
C2 |
H7 |
121.782 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.