return to home page 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 CF3CH2F (1,1,1,2-tetrafluoroethane) 1A' CS

1910171554
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 INChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N

B3LYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3612 0.1900 0.0000   -0.4080 0.0109 0.0000
C2 -1.1566 0.2416 0.0000   0.8906 -0.7766 0.0000
F3 0.8434 1.4534 0.0000   -1.4465 -0.8550 0.0000
F4 0.8434 -0.4388 1.0866   -0.5209 0.7953 1.0866
F5 0.8434 -0.4388 -1.0866   -0.5209 0.7953 -1.0866
F6 -1.6687 -1.0366 0.0000   1.9625 0.0877 0.0000
H7 -1.4897 0.7789 0.9021   0.9182 -1.4082 0.9021
H8 -1.4897 0.7789 -0.9021   0.9182 -1.4082 -0.9021
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5186 1.3522 1.3449 1.3449 2.3717 2.1416 2.1416
C2 1.5186 2.3384 2.3756 2.3756 1.3770 1.1016 1.1016
F3 1.3522 2.3384 2.1820 2.1820 3.5370 2.5907 2.5907
F4 1.3449 2.3756 2.1820 2.1733 2.8015 2.6382 3.2987
F5 1.3449 2.3756 2.1820 2.1733 2.8015 3.2987 2.6382
F6 2.3717 1.3770 3.5370 2.8015 2.8015 2.0352 2.0352
H7 2.1416 1.1016 2.5907 2.6382 3.2987 2.0352 1.8042
H8 2.1416 1.1016 2.5907 3.2987 2.6382 2.0352 1.8042
Maximum atom distance is 3.5370Å between atoms F3 and F6.
picture of 1,1,1,2-tetrafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.885 C2 C1 F3 108.944
C2 C1 F4 111.976 C2 C1 F5 111.976
F3 C1 F4 107.999 F3 C1 F5 107.999
F4 C1 F5 107.796
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.591 C1 C2 H8 108.591
F6 C2 H7 109.897 F6 C2 H8 109.897
H7 C2 H8 109.954

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.