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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
CCD/aug-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 |
0.3440 |
|
0.0000 |
0.0000 |
0.3440 |
| H2 |
0.0000 |
0.0000 |
1.4419 |
|
0.0000 |
0.0000 |
1.4419 |
| F3 |
0.0000 |
1.2601 |
-0.1299 |
|
1.0691 |
-0.6671 |
-0.1299 |
| F4 |
1.0913 |
-0.6301 |
-0.1299 |
|
0.0432 |
1.2594 |
-0.1299 |
| F5 |
-1.0913 |
-0.6301 |
-0.1299 |
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-1.1123 |
-0.5923 |
-0.1299 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
F4 |
F5 |
| C1 |
|
1.0978 |
1.3463 |
1.3463 |
1.3463 |
| H2 |
1.0978 |
| 2.0145 |
2.0145 |
2.0145 |
| F3 |
1.3463 |
2.0145 |
| 2.1826 |
2.1826 |
| F4 |
1.3463 |
2.0145 |
2.1826 |
| 2.1826 |
| F5 |
1.3463 |
2.0145 |
2.1826 |
2.1826 |
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Maximum atom distance is 2.1826Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
108.310 |
|
F3 |
C1 |
F5 |
108.310 |
|
F4 |
C1 |
F5 |
108.310 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.609 |
|
H2 |
C1 |
F4 |
110.609 |
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H2 |
C1 |
F5 |
110.609 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.