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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2H4F2 (1,2-difluoroethane)
1A C2 gauche
1910171554
InChI=1S/C2H4F2/c3-1-2-4/h1-2H2 INChIKey=AHFMSNDOYCFEPH-UHFFFAOYSA-N
B3LYPultrafine/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2682 |
0.7031 |
0.5103 |
|
0.6747 |
0.5103 |
0.3333 |
| C2 |
-0.2682 |
-0.7031 |
0.5103 |
|
-0.6747 |
0.5103 |
-0.3333 |
| F3 |
-0.2682 |
1.4330 |
-0.5452 |
|
1.4519 |
-0.5452 |
-0.1319 |
| F4 |
0.2682 |
-1.4330 |
-0.5452 |
|
-1.4519 |
-0.5452 |
0.1319 |
| H5 |
-0.0053 |
1.2067 |
1.4441 |
|
1.2018 |
1.4441 |
0.1085 |
| H6 |
1.3562 |
0.6978 |
0.4009 |
|
0.5669 |
0.4009 |
1.4160 |
| H7 |
0.0053 |
-1.2067 |
1.4441 |
|
-1.2018 |
1.4441 |
-0.1085 |
| H8 |
-1.3562 |
-0.6978 |
0.4009 |
|
-0.5669 |
0.4009 |
-1.4160 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5051 |
1.3909 |
2.3827 |
1.0955 |
1.0935 |
2.1421 |
2.1479 |
| C2 |
1.5051 |
| 2.3827 |
1.3909 |
2.1421 |
2.1479 |
1.0955 |
1.0935 |
| F3 |
1.3909 |
2.3827 |
| 2.9157 |
2.0193 |
2.0185 |
3.3166 |
2.5728 |
| F4 |
2.3827 |
1.3909 |
2.9157 |
| 3.3166 |
2.5728 |
2.0193 |
2.0185 |
| H5 |
1.0955 |
2.1421 |
2.0193 |
3.3166 |
| 1.7890 |
2.4134 |
2.5574 |
| H6 |
1.0935 |
2.1479 |
2.0185 |
2.5728 |
1.7890 |
| 2.5574 |
3.0504 |
| H7 |
2.1421 |
1.0955 |
3.3166 |
2.0193 |
2.4134 |
2.5574 |
| 1.7890 |
| H8 |
2.1479 |
1.0935 |
2.5728 |
2.0185 |
2.5574 |
3.0504 |
1.7890 |
|
Maximum atom distance is 3.3166Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.659 |
|
C2 |
C1 |
F3 |
110.659 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.906 |
|
C1 |
C2 |
H8 |
110.492 |
|
C2 |
C1 |
H5 |
109.906 |
|
C2 |
C1 |
H6 |
110.492 |
|
F3 |
C1 |
H5 |
108.020 |
|
F3 |
C1 |
H6 |
108.081 |
|
F4 |
C2 |
H7 |
108.020 |
|
F4 |
C2 |
H8 |
108.081 |
|
H5 |
C1 |
H6 |
109.625 |
|
H7 |
C2 |
H8 |
109.625 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.