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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HSEh1PBE/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2790 |
0.7003 |
0.5132 |
|
0.5367 |
0.2307 |
0.7003 |
| C2 |
-0.2790 |
-0.7003 |
0.5132 |
|
0.4855 |
-0.3249 |
-0.7003 |
| F3 |
-0.2790 |
1.4455 |
-0.5497 |
|
-0.5730 |
-0.2274 |
1.4455 |
| F4 |
0.2790 |
-1.4455 |
-0.5497 |
|
-0.5218 |
0.3283 |
-1.4455 |
| H5 |
0.0382 |
1.1825 |
1.4677 |
|
1.4650 |
-0.0967 |
1.1825 |
| H6 |
1.3670 |
0.6507 |
0.4005 |
|
0.5242 |
1.3245 |
0.6507 |
| H7 |
-0.0382 |
-1.1825 |
1.4677 |
|
1.4580 |
-0.1727 |
-1.1825 |
| H8 |
-1.3670 |
-0.6507 |
0.4005 |
|
0.2734 |
-1.3980 |
-0.6507 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5077 |
1.4130 |
2.3947 |
1.0961 |
1.0949 |
2.1346 |
2.1324 |
| C2 |
1.5077 |
| 2.3947 |
1.4130 |
2.1346 |
2.1324 |
1.0961 |
1.0949 |
| F3 |
1.4130 |
2.3947 |
| 2.9444 |
2.0591 |
2.0601 |
3.3218 |
2.5458 |
| F4 |
2.3947 |
1.4130 |
2.9444 |
| 3.3218 |
2.5458 |
2.0591 |
2.0601 |
| H5 |
1.0961 |
2.1346 |
2.0591 |
3.3218 |
| 1.7853 |
2.3662 |
2.5444 |
| H6 |
1.0949 |
2.1324 |
2.0601 |
2.5458 |
1.7853 |
| 2.5444 |
3.0279 |
| H7 |
2.1346 |
1.0961 |
3.3218 |
2.0591 |
2.3662 |
2.5444 |
| 1.7853 |
| H8 |
2.1324 |
1.0949 |
2.5458 |
2.0601 |
2.5444 |
3.0279 |
1.7853 |
|
Maximum atom distance is 3.3218Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.107 |
|
C2 |
C1 |
F3 |
110.107 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.106 |
|
C1 |
C2 |
H8 |
109.009 |
|
C2 |
C1 |
H5 |
109.106 |
|
C2 |
C1 |
H6 |
109.009 |
|
F3 |
C1 |
H5 |
109.651 |
|
F3 |
C1 |
H6 |
109.803 |
|
F4 |
C2 |
H7 |
109.651 |
|
F4 |
C2 |
H8 |
109.803 |
|
H5 |
C1 |
H6 |
109.143 |
|
H7 |
C2 |
H8 |
109.143 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.