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Geometry for CH3CHF2 (Ethane, 1,1-difluoro-) 1A' CS

1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N

B2PLYP=FULLultrafine/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3223 0.1713 0.0000   0.1886 0.2613 0.1713
C2 -0.9021 1.0445 0.0000   -0.5279 -0.7314 1.0445
H3 1.2760 0.7125 0.0000   0.7468 1.0347 0.7125
F4 0.3223 -0.6545 1.1075   1.0867 -0.3869 -0.6545
F5 0.3223 -0.6545 -1.1075   -0.7095 0.9095 -0.6545
H6 -1.7991 0.4156 0.0000   -1.0529 -1.4588 0.4156
H7 -0.8994 1.6797 0.8931   0.1978 -1.2519 1.6797
H8 -0.8994 1.6797 -0.8931   -1.2505 -0.2066 1.6797
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5038 1.0966 1.3815 1.3815 2.1354 2.1366 2.1366
C2 1.5038 2.2032 2.3690 2.3690 1.0955 1.0959 1.0959
H3 1.0966 2.2032 2.0012 2.0012 3.0894 2.5427 2.5427
F4 1.3815 2.3690 2.0012 2.2151 2.6214 2.6433 3.3081
F5 1.3815 2.3690 2.0012 2.2151 2.6214 3.3081 2.6433
H6 2.1354 1.0955 3.0894 2.6214 2.6214 1.7902 1.7902
H7 2.1366 1.0959 2.5427 2.6433 3.3081 1.7902 1.7861
H8 2.1366 1.0959 2.5427 3.3081 2.6433 1.7902 1.7861
Maximum atom distance is 3.3081Å between atoms F4 and H8.
picture of Ethane, 1,1-difluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 F4 110.309 C2 C1 F5 110.309
F4 C1 F5 106.582
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.472 C1 C2 H7 109.545
C1 C2 H8 109.545 C2 C1 H3 114.932
H3 C1 F4 107.157 H3 C1 F5 107.157
H6 C2 H7 109.556 H6 C2 H8 109.556
H7 C2 H8 109.154

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