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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 CHF3 (Methane, trifluoro-)
1A1 C3V
1910171554
InChI=1S/CHF3/c2-1(3)4/h1H INChIKey=XPDWGBQVDMORPB-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3384 |
|
0.0000 |
0.0000 |
0.3384 |
| H2 |
0.0000 |
0.0000 |
1.4379 |
|
0.0000 |
0.0000 |
1.4379 |
| F3 |
0.0000 |
1.2516 |
-0.1285 |
|
-0.2431 |
1.2277 |
-0.1285 |
| F4 |
1.0839 |
-0.6258 |
-0.1285 |
|
1.1848 |
-0.4033 |
-0.1285 |
| F5 |
-1.0839 |
-0.6258 |
-0.1285 |
|
-0.9417 |
-0.8244 |
-0.1285 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
F4 |
F5 |
| C1 |
|
1.0995 |
1.3358 |
1.3358 |
1.3358 |
| H2 |
1.0995 |
| 2.0050 |
2.0050 |
2.0050 |
| F3 |
1.3358 |
2.0050 |
| 2.1678 |
2.1678 |
| F4 |
1.3358 |
2.0050 |
2.1678 |
| 2.1678 |
| F5 |
1.3358 |
2.0050 |
2.1678 |
2.1678 |
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Maximum atom distance is 2.1678Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
108.467 |
|
F3 |
C1 |
F5 |
108.467 |
|
F4 |
C1 |
F5 |
108.467 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.458 |
|
H2 |
C1 |
F4 |
110.458 |
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H2 |
C1 |
F5 |
110.458 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.