|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHF3 (Methane, trifluoro-)
1A1 C3V
1910171554
InChI=1S/CHF3/c2-1(3)4/h1H INChIKey=XPDWGBQVDMORPB-UHFFFAOYSA-N
wB97X-D/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 |
0.3418 |
|
0.0000 |
0.0000 |
0.3418 |
H2 |
0.0000 |
0.0000 |
1.4382 |
|
0.0000 |
0.0000 |
1.4382 |
F3 |
0.0000 |
1.2561 |
-0.1292 |
|
1.0917 |
0.6212 |
-0.1292 |
F4 |
1.0878 |
-0.6280 |
-0.1292 |
|
-1.0839 |
0.6348 |
-0.1292 |
F5 |
-1.0878 |
-0.6280 |
-0.1292 |
|
-0.0078 |
-1.2561 |
-0.1292 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
F4 |
F5 |
C1 |
|
1.0964 |
1.3415 |
1.3415 |
1.3415 |
H2 |
1.0964 |
| 2.0086 |
2.0086 |
2.0086 |
F3 |
1.3415 |
2.0086 |
| 2.1756 |
2.1756 |
F4 |
1.3415 |
2.0086 |
2.1756 |
| 2.1756 |
F5 |
1.3415 |
2.0086 |
2.1756 |
2.1756 |
|
Maximum atom distance is 2.1756Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
F4 |
108.366 |
|
F3 |
C1 |
F5 |
108.366 |
F4 |
C1 |
F5 |
108.366 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
110.555 |
|
H2 |
C1 |
F4 |
110.555 |
H2 |
C1 |
F5 |
110.555 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.