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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 CHF3 (Methane, trifluoro-)
1A1 C3V
1910171554
InChI=1S/CHF3/c2-1(3)4/h1H INChIKey=XPDWGBQVDMORPB-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3392 |
|
0.0000 |
0.0000 |
0.3392 |
H2 |
0.0000 |
0.0000 |
1.4292 |
|
0.0000 |
0.0000 |
1.4292 |
F3 |
0.0000 |
1.2582 |
-0.1283 |
|
-0.3945 |
1.1947 |
-0.1283 |
F4 |
1.0896 |
-0.6291 |
-0.1283 |
|
1.2319 |
-0.2557 |
-0.1283 |
F5 |
-1.0896 |
-0.6291 |
-0.1283 |
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-0.8374 |
-0.9390 |
-0.1283 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
F4 |
F5 |
C1 |
|
1.0900 |
1.3422 |
1.3422 |
1.3422 |
H2 |
1.0900 |
| 2.0022 |
2.0022 |
2.0022 |
F3 |
1.3422 |
2.0022 |
| 2.1792 |
2.1792 |
F4 |
1.3422 |
2.0022 |
2.1792 |
| 2.1792 |
F5 |
1.3422 |
2.0022 |
2.1792 |
2.1792 |
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Maximum atom distance is 2.1792Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
F4 |
108.541 |
|
F3 |
C1 |
F5 |
108.541 |
F4 |
C1 |
F5 |
108.541 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
110.386 |
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H2 |
C1 |
F4 |
110.386 |
H2 |
C1 |
F5 |
110.386 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.