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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

B3LYPultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3259 0.1637 0.0000   -0.0617 0.0000 0.3594
C2 -0.9073 1.0316 0.0000   1.3688 0.0000 -0.1177
H3 1.2658 0.7281 0.0000   -0.1656 0.0000 1.4508
F4 0.3259 -0.6459 1.1058   -0.7132 1.1058 -0.1212
F5 0.3259 -0.6459 -1.1058   -0.7132 -1.1058 -0.1212
H6 -1.7959 0.3934 0.0000   1.3828 0.0000 -1.2116
H7 -0.9234 1.6662 0.8907   1.8890 0.8907 0.2462
H8 -0.9234 1.6662 -0.8907   1.8890 -0.8907 0.2462
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5080 1.0963 1.3705 1.3705 2.1342 2.1475 2.1475
C2 1.5080 2.1942 2.3574 2.3574 1.0940 1.0938 1.0938
H3 1.0963 2.1942 1.9985 1.9985 3.0799 2.5428 2.5428
F4 1.3705 2.3574 1.9985 2.2117 2.6086 2.6368 3.3004
F5 1.3705 2.3574 1.9985 2.2117 2.6086 3.3004 2.6368
H6 2.1342 1.0940 3.0799 2.6086 2.6086 1.7818 1.7818
H7 2.1475 1.0938 2.5428 2.6368 3.3004 1.7818 1.7814
H8 2.1475 1.0938 2.5428 3.3004 2.6368 1.7818 1.7814
Maximum atom distance is 3.3004Å 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 109.875 C2 C1 F5 109.875
F4 C1 F5 107.585
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.178 C1 C2 H7 110.237
C1 C2 H8 110.237 C2 C1 H3 113.882
H3 C1 F4 107.703 H3 C1 F5 107.703
H6 C2 H7 109.061 H6 C2 H8 109.061
H7 C2 H8 109.041

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