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Listing of experimental geometry data for C2H4F2 (1,2-difluoroethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
1.05739 0.12939 0.12065
0.57781 0.16722 0.14619
Rotational Constants from 1997Cra/Che:4789
Calculated rotational constants for C2H4F2 (1,2-difluoroethane).

Point Group C2

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.501 1 2 1997Cra/Che:4789
rCF 1.401 1 3 1997Cra/Che:4789
rCH 1.094 1 5 1997Cra/Che:4789
aCCF 107.4 1 2 4 1997Cra/Che:4789
aHCC 111.4 1 2 7 1997Cra/Che:4789
aHCH 110 5 1 6 1997Cra/Che:4789
aHCF 108.2 3 1 5 1997Cra/Che:4789
dFCCF 180 3 1 2 4 1997Cra/Che:4789
rCC 1.493 1 2 1998Kuc r0
rCF 1.390 1 3 1998Kuc
rCH 1.099 1 6 1998Kuc gauche to F on other C
rCH 1.093 1 5 1998Kuc trans to F on other C
aCCF 110.6 1 2 4 1998Kuc
aHCC 108.4 1 2 8 1998Kuc H gauche to F on other C
aHCC 111.3 1 2 7 1998Kuc H trans to F on other C
aHCH 109.1 5 1 6 1998Kuc
aHCF 109.6 3 1 6 1998Kuc H gauche to F on other C
aHCF 107.8 3 1 5 1998Kuc H trans to F on other C
dFCCF 71 3 1 2 4 1998Kuc r0
picture of 1,2-difluoroethane

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
C-C 1
C-F 2
Atom x (Å) y (Å) z (Å)
C1 -0.4289 0.6159 0.0000
C2 0.4289 -0.6159 0.0000
F3 0.4289 1.7237 0.0000
F4 -0.4289 -1.7237 0.0000
H5 -1.0535 0.6674 0.8967
H6 -1.0535 0.6674 -0.8967
H7 1.0535 -0.6674 0.8967
H8 1.0535 -0.6674 -0.8967

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.50101.40102.33961.09401.09402.15602.1560
C21.50102.33961.40102.15602.15601.09401.0940
F31.40102.33963.55242.02912.02912.62892.6289
F42.33961.40103.55242.62892.62892.02912.0291
H51.09402.15602.02912.62891.79342.49423.0720
H61.09402.15602.02912.62891.79343.07202.4942
H72.15601.09402.62892.02912.49423.07201.7934
H82.15601.09402.62892.02913.07202.49421.7934

Calculated geometries for C2H4F2 (1,2-difluoroethane).
References
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squib reference DOI
1997Cra/Che:4789 NC Craig, A Chen, KH Suh, S Klee, GC Mellau, BP Winnewisser, M Winnewisser "Contribution to the Sudy of teh Gauche Effect. The Complete Structure of the Anti Rotamer of 1,2-Difluoroethane" J. Am. Chem. Soc. 1997, 119, 4789-4790 10.1021/ja963819e
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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