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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/cc-pVQZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2600 |
0.7046 |
0.5034 |
|
0.5252 |
0.2124 |
0.7046 |
| C2 |
-0.2600 |
-0.7046 |
0.5034 |
|
0.4773 |
-0.3053 |
-0.7046 |
| F3 |
-0.2600 |
1.4058 |
-0.5394 |
|
-0.5611 |
-0.2091 |
1.4058 |
| F4 |
0.2600 |
-1.4058 |
-0.5394 |
|
-0.5132 |
0.3086 |
-1.4058 |
| H5 |
-0.0306 |
1.1987 |
1.4219 |
|
1.4130 |
-0.1616 |
1.1987 |
| H6 |
1.3372 |
0.7141 |
0.4126 |
|
0.5341 |
1.2935 |
0.7141 |
| H7 |
0.0306 |
-1.1987 |
1.4219 |
|
1.4186 |
-0.1007 |
-1.1987 |
| H8 |
-1.3372 |
-0.7141 |
0.4126 |
|
0.2875 |
-1.3696 |
-0.7141 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5021 |
1.3599 |
2.3540 |
1.0826 |
1.0811 |
2.1258 |
2.1383 |
| C2 |
1.5021 |
| 2.3540 |
1.3599 |
2.1258 |
2.1383 |
1.0826 |
1.0811 |
| F3 |
1.3599 |
2.3540 |
| 2.8593 |
1.9855 |
1.9838 |
3.2733 |
2.5614 |
| F4 |
2.3540 |
1.3599 |
2.8593 |
| 3.2733 |
2.5614 |
1.9855 |
1.9838 |
| H5 |
1.0826 |
2.1258 |
1.9855 |
3.2733 |
| 1.7676 |
2.3982 |
2.5268 |
| H6 |
1.0811 |
2.1383 |
1.9838 |
2.5614 |
1.7676 |
| 2.5268 |
3.0319 |
| H7 |
2.1258 |
1.0826 |
3.2733 |
1.9855 |
2.3982 |
2.5268 |
| 1.7676 |
| H8 |
2.1383 |
1.0811 |
2.5614 |
1.9838 |
2.5268 |
3.0319 |
1.7676 |
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Maximum atom distance is 3.2733Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.572 |
|
C2 |
C1 |
F3 |
110.572 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.587 |
|
C1 |
C2 |
H8 |
110.679 |
|
C2 |
C1 |
H5 |
109.587 |
|
C2 |
C1 |
H6 |
110.679 |
|
F3 |
C1 |
H5 |
108.220 |
|
F3 |
C1 |
H6 |
108.178 |
|
F4 |
C2 |
H7 |
108.220 |
|
F4 |
C2 |
H8 |
108.178 |
|
H5 |
C1 |
H6 |
109.554 |
|
H7 |
C2 |
H8 |
109.554 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.