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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3647 0.1926 0.0000   -0.4122 0.0148 0.0000
C2 -1.1655 0.2440 0.0000   0.8888 -0.7924 0.0000
F3 0.8488 1.4743 0.0000   -1.4706 -0.8551 0.0000
F4 0.8488 -0.4445 1.1015   -0.5144 0.8084 1.1015
F5 0.8488 -0.4445 -1.1015   -0.5144 0.8084 -1.1015
F6 -1.6791 -1.0503 0.0000   1.9792 0.0737 0.0000
H7 -1.5008 0.7825 0.9015   0.9112 -1.4264 0.9015
H8 -1.5008 0.7825 -0.9015   0.9112 -1.4264 -0.9015
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5311 1.3701 1.3614 1.3614 2.3921 2.1543 2.1543
C2 1.5311 2.3603 2.3968 2.3968 1.3925 1.1023 1.1023
F3 1.3701 2.3603 2.2125 2.2125 3.5727 2.6100 2.6100
F4 1.3614 2.3968 2.2125 2.2029 2.8232 2.6583 3.3224
F5 1.3614 2.3968 2.2125 2.2029 2.8232 3.3224 2.6583
F6 2.3921 1.3925 3.5727 2.8232 2.8232 2.0502 2.0502
H7 2.1543 1.1023 2.6100 2.6583 3.3224 2.0502 1.8030
H8 2.1543 1.1023 2.6100 3.3224 2.6583 2.0502 1.8030
Maximum atom distance is 3.5727Å 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 109.722 C2 C1 F3 108.768
C2 C1 F4 111.783 C2 C1 F5 111.783
F3 C1 F4 108.189 F3 C1 F5 108.189
F4 C1 F5 108.007
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.690 C1 C2 H8 108.690
F6 C2 H7 109.988 F6 C2 H8 109.988
H7 C2 H8 109.733

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