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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 C2H2F2 (Ethene, 1,2-difluoro-, (E)-)
1Ag C2H
1910171554
InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+ INChIKey=WFLOTYSKFUPZQB-OWOJBTEDSA-N
HF/aug-cc-pVDZ
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3294 |
0.5667 |
0.0000 |
|
0.6064 |
-0.2488 |
0.0000 |
C2 |
0.3294 |
-0.5667 |
0.0000 |
|
-0.6064 |
0.2488 |
0.0000 |
F3 |
0.3294 |
1.7241 |
0.0000 |
|
1.6628 |
0.5621 |
0.0000 |
F4 |
-0.3294 |
-1.7241 |
0.0000 |
|
-1.6628 |
-0.5621 |
0.0000 |
H5 |
-1.4018 |
0.6642 |
0.0000 |
|
0.8497 |
-1.2978 |
0.0000 |
H6 |
1.4018 |
-0.6642 |
0.0000 |
|
-0.8497 |
1.2978 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
C1 |
|
1.3109 |
1.3317 |
2.2908 |
1.0768 |
2.1242 |
C2 |
1.3109 |
| 2.2908 |
1.3317 |
2.1242 |
1.0768 |
F3 |
1.3317 |
2.2908 |
| 3.5105 |
2.0299 |
2.6180 |
F4 |
2.2908 |
1.3317 |
3.5105 |
| 2.6180 |
2.0299 |
H5 |
1.0768 |
2.1242 |
2.0299 |
2.6180 |
| 3.1024 |
H6 |
2.1242 |
1.0768 |
2.6180 |
2.0299 |
3.1024 |
|
Maximum atom distance is 3.5105Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
120.183 |
|
C2 |
C1 |
F3 |
120.183 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
125.363 |
|
C2 |
C1 |
H5 |
125.363 |
F3 |
C1 |
H5 |
114.454 |
|
F4 |
C2 |
H6 |
114.454 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.