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Geometry for CH3CF3 (Ethane, 1,1,1-trifluoro-) 1A1 C3V

1910171554
InChI=1S/C2H3F3/c1-2(3,4)5/h1H3 INChIKey=UJPMYEOUBPIPHQ-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.5022   1.5022 0.0000 0.0000
C2 0.0000 0.0000 0.0156   0.0156 0.0000 0.0000
H3 0.0000 -0.9757 1.8397   1.8397 -0.8119 -0.5412
H4 0.8450 0.4879 1.8397   1.8397 -0.0628 0.9737
H5 -0.8450 0.4879 1.8397   1.8397 0.8746 -0.4325
F6 0.0000 1.5699 -0.5417   -0.5417 1.3062 0.8708
F7 -1.3596 -0.7849 -0.5417   -0.5417 0.1010 -1.5666
F8 1.3596 -0.7849 -0.5417   -0.5417 -1.4073 0.6958
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 F6 F7 F8
C1 1.4867 1.0324 1.0324 1.0324 2.5773 2.5773 2.5773
C2 1.4867 2.0687 2.0687 2.0687 1.6659 1.6659 1.6659
H3 1.0324 2.0687 1.6900 1.6900 3.4858 2.7488 2.7488
H4 1.0324 2.0687 1.6900 1.6900 2.7488 3.4858 2.7488
H5 1.0324 2.0687 1.6900 1.6900 2.7488 2.7488 3.4858
F6 2.5773 1.6659 3.4858 2.7488 2.7488 2.7191 2.7191
F7 2.5773 1.6659 2.7488 3.4858 2.7488 2.7191 2.7191
F8 2.5773 1.6659 2.7488 2.7488 3.4858 2.7191 2.7191
Maximum atom distance is 3.4858Å between atoms H4 and F7.
picture of Ethane, 1,1,1-trifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.544 C1 C2 F7 109.544
C1 C2 F8 109.544 F6 C2 F7 109.399
F6 C2 F8 109.399 F7 C2 F8 109.399
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 109.076 C2 C1 H4 109.076
C2 C1 H5 109.076 H3 C1 H4 109.863
H3 C1 H5 109.863 H4 C1 H5 109.863

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