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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
HF/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2603 |
0.7045 |
0.5036 |
|
0.5254 |
0.2130 |
0.7045 |
| C2 |
-0.2603 |
-0.7045 |
0.5036 |
|
0.4776 |
-0.3054 |
-0.7045 |
| F3 |
-0.2603 |
1.4059 |
-0.5396 |
|
-0.5612 |
-0.2097 |
1.4059 |
| F4 |
0.2603 |
-1.4059 |
-0.5396 |
|
-0.5134 |
0.3087 |
-1.4059 |
| H5 |
-0.0298 |
1.1990 |
1.4223 |
|
1.4136 |
-0.1602 |
1.1990 |
| H6 |
1.3378 |
0.7131 |
0.4122 |
|
0.5333 |
1.2944 |
0.7131 |
| H7 |
0.0298 |
-1.1990 |
1.4223 |
|
1.4191 |
-0.1009 |
-1.1990 |
| H8 |
-1.3378 |
-0.7131 |
0.4122 |
|
0.2877 |
-1.3700 |
-0.7131 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5022 |
1.3606 |
2.3542 |
1.0829 |
1.0814 |
2.1262 |
2.1383 |
| C2 |
1.5022 |
| 2.3542 |
1.3606 |
2.1262 |
2.1383 |
1.0829 |
1.0814 |
| F3 |
1.3606 |
2.3542 |
| 2.8597 |
1.9862 |
1.9849 |
3.2740 |
2.5607 |
| F4 |
2.3542 |
1.3606 |
2.8597 |
| 3.2740 |
2.5607 |
1.9862 |
1.9849 |
| H5 |
1.0829 |
2.1262 |
1.9862 |
3.2740 |
| 1.7683 |
2.3987 |
2.5274 |
| H6 |
1.0814 |
2.1383 |
1.9849 |
2.5607 |
1.7683 |
| 2.5274 |
3.0321 |
| H7 |
2.1262 |
1.0829 |
3.2740 |
1.9862 |
2.3987 |
2.5274 |
| 1.7683 |
| H8 |
2.1383 |
1.0814 |
2.5607 |
1.9849 |
2.5274 |
3.0321 |
1.7683 |
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Maximum atom distance is 3.2740Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.545 |
|
C2 |
C1 |
F3 |
110.545 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.602 |
|
C1 |
C2 |
H8 |
110.656 |
|
C2 |
C1 |
H5 |
109.602 |
|
C2 |
C1 |
H6 |
110.656 |
|
F3 |
C1 |
H5 |
108.215 |
|
F3 |
C1 |
H6 |
108.202 |
|
F4 |
C2 |
H7 |
108.215 |
|
F4 |
C2 |
H8 |
108.202 |
|
H5 |
C1 |
H6 |
109.572 |
|
H7 |
C2 |
H8 |
109.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.