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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
B3LYP/3-21G
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2810 |
0.7035 |
0.5157 |
|
0.5394 |
0.2322 |
0.7035 |
C2 |
-0.2810 |
-0.7035 |
0.5157 |
|
0.4876 |
-0.3274 |
-0.7035 |
F3 |
-0.2810 |
1.4512 |
-0.5518 |
|
-0.5753 |
-0.2289 |
1.4512 |
F4 |
0.2810 |
-1.4512 |
-0.5518 |
|
-0.5235 |
0.3307 |
-1.4512 |
H5 |
0.0409 |
1.1864 |
1.4702 |
|
1.4677 |
-0.0949 |
1.1864 |
H6 |
1.3687 |
0.6530 |
0.4014 |
|
0.5259 |
1.3258 |
0.6530 |
H7 |
-0.0409 |
-1.1864 |
1.4702 |
|
1.4601 |
-0.1763 |
-1.1864 |
H8 |
-1.3687 |
-0.6530 |
0.4014 |
|
0.2734 |
-1.3999 |
-0.6530 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5151 |
1.4193 |
2.4046 |
1.0963 |
1.0949 |
2.1415 |
2.1389 |
C2 |
1.5151 |
| 2.4046 |
1.4193 |
2.1415 |
2.1389 |
1.0963 |
1.0949 |
F3 |
1.4193 |
2.4046 |
| 2.9563 |
2.0645 |
2.0657 |
3.3321 |
2.5533 |
F4 |
2.4046 |
1.4193 |
2.9563 |
| 3.3321 |
2.5533 |
2.0645 |
2.0657 |
H5 |
1.0963 |
2.1415 |
2.0645 |
3.3321 |
| 1.7860 |
2.3741 |
2.5520 |
H6 |
1.0949 |
2.1389 |
2.0657 |
2.5533 |
1.7860 |
| 2.5520 |
3.0330 |
H7 |
2.1415 |
1.0963 |
3.3321 |
2.0645 |
2.3741 |
2.5520 |
| 1.7860 |
H8 |
2.1389 |
1.0949 |
2.5533 |
2.0657 |
2.5520 |
3.0330 |
1.7860 |
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Maximum atom distance is 3.3321Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.021 |
|
C2 |
C1 |
F3 |
110.021 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.137 |
|
C1 |
C2 |
H8 |
109.009 |
C2 |
C1 |
H5 |
109.137 |
|
C2 |
C1 |
H6 |
109.009 |
F3 |
C1 |
H5 |
109.637 |
|
F3 |
C1 |
H6 |
109.821 |
F4 |
C2 |
H7 |
109.637 |
|
F4 |
C2 |
H8 |
109.821 |
H5 |
C1 |
H6 |
109.196 |
|
H7 |
C2 |
H8 |
109.196 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.