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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
M06-2X/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
-0.0254 |
0.1184 |
0.0000 |
|
-0.0129 |
-0.0219 |
0.1184 |
C2 |
-0.4858 |
1.6589 |
0.0000 |
|
-0.2463 |
-0.4187 |
1.6589 |
F3 |
1.4537 |
-0.3878 |
0.0000 |
|
0.7371 |
1.2529 |
-0.3878 |
F4 |
-0.4858 |
-0.7009 |
1.2254 |
|
0.8098 |
-1.0401 |
-0.7009 |
F5 |
-0.4858 |
-0.7009 |
-1.2254 |
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-1.3025 |
0.2027 |
-0.7009 |
H6 |
-0.5216 |
2.1888 |
-0.9366 |
|
-1.0718 |
0.0254 |
2.1888 |
H7 |
-0.5216 |
2.1888 |
0.9366 |
|
0.5428 |
-0.9245 |
2.1888 |
Atom - Atom Distances (Å)
|
P1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
P1 |
| 1.6078 |
1.5633 |
1.5443 |
1.5443 |
2.3259 |
2.3259 |
C2 |
1.6078 |
| 2.8197 |
2.6590 |
2.6590 |
1.0767 |
1.0767 |
F3 |
1.5633 |
2.8197 |
| 2.3154 |
2.3154 |
3.3790 |
3.3790 |
F4 |
1.5443 |
2.6590 |
2.3154 |
| 2.4508 |
3.6091 |
2.9043 |
F5 |
1.5443 |
2.6590 |
2.3154 |
2.4508 |
| 2.9043 |
3.6091 |
H6 |
2.3259 |
1.0767 |
3.3790 |
3.6091 |
2.9043 |
| 1.8733 |
H7 |
2.3259 |
1.0767 |
3.3790 |
2.9043 |
3.6091 |
1.8733 |
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Maximum atom distance is 3.6091Å
between atoms F4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
P1 |
F3 |
125.534 |
|
C2 |
P1 |
F4 |
115.021 |
C2 |
P1 |
F5 |
115.021 |
|
F3 |
P1 |
F4 |
96.331 |
F3 |
P1 |
F5 |
96.331 |
|
F4 |
P1 |
F5 |
105.028 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
C2 |
H6 |
118.753 |
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P1 |
C2 |
H7 |
118.753 |
H6 |
C2 |
H7 |
120.893 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.