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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 CF3PH2 (phosphine, (trifluoromethyl)-)
1A' CS
1910171554
InChI=1S/CH2F3P/c2-1(3,4)5/h5H2 INChIKey=QQAHNNMLPUNNNJ-UHFFFAOYSA-N
B1B95/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3776 |
-0.0047 |
0.0000 |
|
0.3773 |
0.0000 |
-0.0152 |
P2 |
-1.5000 |
-0.1067 |
0.0000 |
|
-1.5023 |
0.0000 |
-0.0649 |
F3 |
0.8698 |
1.2374 |
0.0000 |
|
0.9039 |
0.0000 |
1.2127 |
F4 |
0.8698 |
-0.6232 |
1.0794 |
|
0.8521 |
1.0794 |
-0.6472 |
F5 |
0.8698 |
-0.6232 |
-1.0794 |
|
0.8521 |
-1.0794 |
-0.6472 |
H6 |
-1.6248 |
0.8552 |
-1.0301 |
|
-1.6004 |
-1.0301 |
0.9001 |
H7 |
-1.6248 |
0.8552 |
1.0301 |
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-1.6004 |
1.0301 |
0.9001 |
Atom - Atom Distances (Å)
|
C1 |
P2 |
F3 |
F4 |
F5 |
H6 |
H7 |
C1 |
| 1.8803 |
1.3360 |
1.3378 |
1.3378 |
2.4105 |
2.4105 |
P2 |
1.8803 |
| 2.7243 |
2.6547 |
2.6547 |
1.4149 |
1.4149 |
F3 |
1.3360 |
2.7243 |
| 2.1510 |
2.1510 |
2.7258 |
2.7258 |
F4 |
1.3378 |
2.6547 |
2.1510 |
| 2.1588 |
3.5859 |
2.9002 |
F5 |
1.3378 |
2.6547 |
2.1510 |
2.1588 |
| 2.9002 |
3.5859 |
H6 |
2.4105 |
1.4149 |
2.7258 |
3.5859 |
2.9002 |
| 2.0602 |
H7 |
2.4105 |
1.4149 |
2.7258 |
2.9002 |
3.5859 |
2.0602 |
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Maximum atom distance is 3.5859Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P2 |
C1 |
F3 |
114.724 |
|
P2 |
C1 |
F4 |
110.014 |
P2 |
C1 |
F5 |
110.014 |
|
F3 |
C1 |
F4 |
107.115 |
F3 |
C1 |
F5 |
107.115 |
|
F4 |
C1 |
F5 |
107.571 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
P2 |
H6 |
92.938 |
|
C1 |
P2 |
H7 |
92.938 |
H6 |
P2 |
H7 |
93.448 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.