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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
B3LYPultrafine/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 |
0.3437 |
|
0.0000 |
0.0000 |
0.3437 |
| H2 |
0.0000 |
0.0000 |
1.4403 |
|
0.0000 |
0.0000 |
1.4403 |
| F3 |
0.0000 |
1.2633 |
-0.1297 |
|
0.9881 |
0.7871 |
-0.1297 |
| F4 |
1.0940 |
-0.6316 |
-0.1297 |
|
-1.1757 |
0.4622 |
-0.1297 |
| F5 |
-1.0940 |
-0.6316 |
-0.1297 |
|
0.1876 |
-1.2493 |
-0.1297 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
F4 |
F5 |
| C1 |
|
1.0966 |
1.3491 |
1.3491 |
1.3491 |
| H2 |
1.0966 |
| 2.0151 |
2.0151 |
2.0151 |
| F3 |
1.3491 |
2.0151 |
| 2.1881 |
2.1881 |
| F4 |
1.3491 |
2.0151 |
2.1881 |
| 2.1881 |
| F5 |
1.3491 |
2.0151 |
2.1881 |
2.1881 |
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Maximum atom distance is 2.1881Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
108.379 |
|
F3 |
C1 |
F5 |
108.379 |
|
F4 |
C1 |
F5 |
108.380 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.542 |
|
H2 |
C1 |
F4 |
110.542 |
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H2 |
C1 |
F5 |
110.542 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.