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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
B2PLYP/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
-0.0327 |
0.1384 |
0.0000 |
|
0.1360 |
0.0000 |
0.0417 |
C2 |
-0.4939 |
1.7126 |
0.0000 |
|
1.7275 |
0.0000 |
0.4390 |
F3 |
1.5021 |
-0.4282 |
0.0000 |
|
-1.1285 |
0.0000 |
1.0800 |
F4 |
-0.4939 |
-0.7206 |
1.2952 |
|
-0.3723 |
1.2952 |
-0.7903 |
F5 |
-0.4939 |
-0.7206 |
-1.2952 |
|
-0.3723 |
-1.2952 |
-0.7903 |
H6 |
-0.5873 |
2.2366 |
-0.9356 |
|
2.2269 |
-0.9356 |
0.6232 |
H7 |
-0.5873 |
2.2366 |
0.9356 |
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2.2269 |
0.9356 |
0.6232 |
Atom - Atom Distances (Å)
|
P1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
P1 |
| 1.6404 |
1.6361 |
1.6212 |
1.6212 |
2.3633 |
2.3633 |
C2 |
1.6404 |
| 2.9270 |
2.7565 |
2.7565 |
1.0764 |
1.0764 |
F3 |
1.6361 |
2.9270 |
| 2.3973 |
2.3973 |
3.5132 |
3.5132 |
F4 |
1.6212 |
2.7565 |
2.3973 |
| 2.5903 |
3.7055 |
2.9805 |
F5 |
1.6212 |
2.7565 |
2.3973 |
2.5903 |
| 2.9805 |
3.7055 |
H6 |
2.3633 |
1.0764 |
3.5132 |
3.7055 |
2.9805 |
| 1.8711 |
H7 |
2.3633 |
1.0764 |
3.5132 |
2.9805 |
3.7055 |
1.8711 |
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Maximum atom distance is 3.7055Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
P1 |
F3 |
126.593 |
|
C2 |
P1 |
F4 |
115.374 |
C2 |
P1 |
F5 |
115.374 |
|
F3 |
P1 |
F4 |
94.783 |
F3 |
P1 |
F5 |
94.783 |
|
F4 |
P1 |
F5 |
106.053 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
C2 |
H6 |
119.444 |
|
P1 |
C2 |
H7 |
119.444 |
H6 |
C2 |
H7 |
120.728 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.