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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7704 -0.6014 -0.2763   -0.7487 -0.6154 -0.3036
C2 0.4711 0.0223 0.3303   0.4653 0.0270 0.3381
F3 -1.8816 0.1044 0.1464   -1.8858 0.0477 0.1193
F4 1.5441 -0.7543 -0.0111   1.5650 -0.7101 -0.0059
F5 0.6627 1.2694 -0.1824   0.6290 1.2918 -0.1396
H6 -0.6972 -0.5570 -1.3685   -0.6604 -0.5407 -1.3931
H7 -0.8547 -1.6448 0.0465   -0.8081 -1.6688 -0.0088
H8 0.4198 0.1013 1.4216   0.3953 0.0762 1.4301
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6 H7 H8
C1 1.5160 1.3826 2.3347 2.3585 1.0956 1.0954 2.1893
C2 1.5160 2.3613 1.3679 1.3619 2.1416 2.1488 1.0953
F3 1.3826 2.3613 3.5352 2.8176 2.0335 2.0308 2.6310
F4 2.3347 1.3679 3.5352 2.2140 2.6277 2.5594 2.0122
F5 2.3585 1.3619 2.8176 2.2140 2.5675 3.2935 1.9991
H6 1.0956 2.1416 2.0335 2.6277 2.5675 1.7918 3.0766
H7 1.0954 2.1488 2.0308 2.5594 3.2935 1.7918 2.5620
H8 2.1893 1.0953 2.6310 2.0122 1.9991 3.0766 2.5620
Maximum atom distance is 3.5352Å 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 107.986 C1 C2 F5 109.939
C2 C1 F3 109.014 F4 C2 F5 108.389
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.965 C2 C1 H6 109.117
C2 C1 H7 109.702 F3 C1 H6 109.741
F3 C1 H7 109.522 F4 C2 H8 109.053
F5 C2 H8 108.413 H6 C1 H7 109.729

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