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Geometry for CHF2CH2F (Ethane, 1,1,2-trifluoro) 1A C1

1910171554
InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 INChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N

BLYP/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7809 -0.5918 -0.3053   -0.7594 -0.6046 -0.3332
C2 0.4648 0.0194 0.3337   0.4588 0.0233 0.3417
F3 -1.9208 0.1058 0.1630   -1.9254 0.0493 0.1342
F4 1.5594 -0.7857 -0.0006   1.5803 -0.7427 0.0049
F5 0.7052 1.2879 -0.1843   0.6722 1.3110 -0.1395
H6 -0.7361 -0.4939 -1.4050   -0.7001 -0.4769 -1.4292
H7 -0.8765 -1.6509 -0.0040   -0.8305 -1.6734 -0.0608
H8 0.4161 0.1067 1.4348   0.3904 0.0804 1.4437
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6 H7 H8
C1 1.5276 1.4162 2.3679 2.3993 1.1050 1.1052 2.2245
C2 1.5276 2.3933 1.3993 1.3912 2.1746 2.1686 1.1056
F3 1.4162 2.3933 3.5963 2.9007 2.0548 2.0505 2.6606
F4 2.3679 1.3993 3.5963 2.2501 2.7068 2.5850 2.0405
F5 2.3993 1.3912 2.9007 2.2501 2.5966 3.3423 2.0249
H6 1.1050 2.1746 2.0548 2.7068 2.5966 1.8224 3.1230
H7 1.1052 2.1686 2.0505 2.5850 3.3423 1.8224 2.6134
H8 2.2245 1.1056 2.6606 2.0405 2.0249 3.1230 2.6134
Maximum atom distance is 3.5963Å between atoms F3 and F4.
picture of Ethane, 1,1,2-trifluoro
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 107.924 C1 C2 F5 110.486
C2 C1 F3 108.718 F4 C2 F5 107.486
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 114.352 C2 C1 H6 110.357
C2 C1 H7 109.870 F3 C1 H6 108.549
F3 C1 H7 108.194 F4 C2 H8 108.529
F5 C2 H8 107.843 H6 C1 H7 111.084

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