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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
B3PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3767 |
-0.0047 |
0.0000 |
|
-0.3766 |
0.0102 |
-0.0047 |
P2 |
-1.5112 |
-0.1083 |
0.0000 |
|
1.5107 |
-0.0411 |
-0.1083 |
F3 |
0.8777 |
1.2497 |
0.0000 |
|
-0.8774 |
0.0238 |
1.2497 |
F4 |
0.8777 |
-0.6276 |
1.0891 |
|
-0.9069 |
-1.0649 |
-0.6276 |
F5 |
0.8777 |
-0.6276 |
-1.0891 |
|
-0.8478 |
1.1126 |
-0.6276 |
H6 |
-1.6448 |
0.8514 |
-1.0381 |
|
1.6724 |
0.9931 |
0.8514 |
H7 |
-1.6448 |
0.8514 |
1.0381 |
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1.6160 |
-1.0824 |
0.8514 |
Atom - Atom Distances (Å)
|
C1 |
P2 |
F3 |
F4 |
F5 |
H6 |
H7 |
C1 |
| 1.8908 |
1.3507 |
1.3510 |
1.3510 |
2.4285 |
2.4285 |
P2 |
1.8908 |
| 2.7479 |
2.6763 |
2.6763 |
1.4201 |
1.4201 |
F3 |
1.3507 |
2.7479 |
| 2.1704 |
2.1704 |
2.7567 |
2.7567 |
F4 |
1.3510 |
2.6763 |
2.1704 |
| 2.1782 |
3.6160 |
2.9246 |
F5 |
1.3510 |
2.6763 |
2.1704 |
2.1782 |
| 2.9246 |
3.6160 |
H6 |
2.4285 |
1.4201 |
2.7567 |
3.6160 |
2.9246 |
| 2.0763 |
H7 |
2.4285 |
1.4201 |
2.7567 |
2.9246 |
3.6160 |
2.0763 |
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Maximum atom distance is 3.6160Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P2 |
C1 |
F3 |
114.911 |
|
P2 |
C1 |
F4 |
110.180 |
P2 |
C1 |
F5 |
110.180 |
|
F3 |
C1 |
F4 |
106.899 |
F3 |
C1 |
F5 |
106.899 |
|
F4 |
C1 |
F5 |
107.448 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
P2 |
H6 |
93.262 |
|
C1 |
P2 |
H7 |
93.262 |
H6 |
P2 |
H7 |
93.946 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.