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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
HSEh1PBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0246 |
0.1255 |
0.0000 |
|
-0.0127 |
-0.0211 |
0.1255 |
| C2 |
-0.4929 |
1.6721 |
0.0000 |
|
-0.2539 |
-0.4224 |
1.6721 |
| F3 |
1.4715 |
-0.4154 |
0.0000 |
|
0.7581 |
1.2612 |
-0.4154 |
| F4 |
-0.4929 |
-0.6992 |
1.2489 |
|
0.8165 |
-1.0658 |
-0.6992 |
| F5 |
-0.4929 |
-0.6992 |
-1.2489 |
|
-1.3243 |
0.2210 |
-0.6992 |
| H6 |
-0.5230 |
2.2046 |
-0.9386 |
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-1.0739 |
0.0353 |
2.2046 |
| H7 |
-0.5230 |
2.2046 |
0.9386 |
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0.5350 |
-0.9318 |
2.2046 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
| P1 |
| 1.6159 |
1.5908 |
1.5682 |
1.5682 |
2.3350 |
2.3350 |
| C2 |
1.6159 |
| 2.8664 |
2.6801 |
2.6801 |
1.0796 |
1.0796 |
| F3 |
1.5908 |
2.8664 |
| 2.3450 |
2.3450 |
3.4239 |
3.4239 |
| F4 |
1.5682 |
2.6801 |
2.3450 |
| 2.4977 |
3.6357 |
2.9206 |
| F5 |
1.5682 |
2.6801 |
2.3450 |
2.4977 |
| 2.9206 |
3.6357 |
| H6 |
2.3350 |
1.0796 |
3.4239 |
3.6357 |
2.9206 |
| 1.8771 |
| H7 |
2.3350 |
1.0796 |
3.4239 |
2.9206 |
3.6357 |
1.8771 |
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Maximum atom distance is 3.6357Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
F3 |
126.723 |
|
C2 |
P1 |
F4 |
114.636 |
|
C2 |
P1 |
F5 |
114.636 |
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F3 |
P1 |
F4 |
95.854 |
|
F3 |
P1 |
F5 |
95.854 |
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F4 |
P1 |
F5 |
105.571 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H6 |
118.702 |
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P1 |
C2 |
H7 |
118.702 |
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H6 |
C2 |
H7 |
120.778 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.