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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
B1B95/3-21G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2799 |
0.7002 |
0.5136 |
|
0.5376 |
0.2305 |
0.7002 |
C2 |
-0.2799 |
-0.7002 |
0.5136 |
|
0.4852 |
-0.3268 |
-0.7002 |
F3 |
-0.2799 |
1.4442 |
-0.5496 |
|
-0.5734 |
-0.2271 |
1.4442 |
F4 |
0.2799 |
-1.4442 |
-0.5496 |
|
-0.5210 |
0.3301 |
-1.4442 |
H5 |
0.0398 |
1.1829 |
1.4660 |
|
1.4633 |
-0.0978 |
1.1829 |
H6 |
1.3657 |
0.6501 |
0.3987 |
|
0.5249 |
1.3223 |
0.6501 |
H7 |
-0.0398 |
-1.1829 |
1.4660 |
|
1.4558 |
-0.1770 |
-1.1829 |
H8 |
-1.3657 |
-0.6501 |
0.3987 |
|
0.2690 |
-1.3970 |
-0.6501 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5081 |
1.4133 |
2.3935 |
1.0944 |
1.0930 |
2.1343 |
2.1317 |
C2 |
1.5081 |
| 2.3935 |
1.4133 |
2.1343 |
2.1317 |
1.0944 |
1.0930 |
F3 |
1.4133 |
2.3935 |
| 2.9421 |
2.0574 |
2.0585 |
3.3199 |
2.5425 |
F4 |
2.3935 |
1.4133 |
2.9421 |
| 3.3199 |
2.5425 |
2.0574 |
2.0585 |
H5 |
1.0944 |
2.1343 |
2.0574 |
3.3199 |
| 1.7835 |
2.3671 |
2.5445 |
H6 |
1.0930 |
2.1317 |
2.0585 |
2.5425 |
1.7835 |
| 2.5445 |
3.0251 |
H7 |
2.1343 |
1.0944 |
3.3199 |
2.0574 |
2.3671 |
2.5445 |
| 1.7835 |
H8 |
2.1317 |
1.0930 |
2.5425 |
2.0585 |
2.5445 |
3.0251 |
1.7835 |
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Maximum atom distance is 3.3199Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
109.989 |
|
C2 |
C1 |
F3 |
109.989 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.158 |
|
C1 |
C2 |
H8 |
109.037 |
C2 |
C1 |
H5 |
109.158 |
|
C2 |
C1 |
H6 |
109.037 |
F3 |
C1 |
H5 |
109.610 |
|
F3 |
C1 |
H6 |
109.781 |
F4 |
C2 |
H7 |
109.610 |
|
F4 |
C2 |
H8 |
109.781 |
H5 |
C1 |
H6 |
109.247 |
|
H7 |
C2 |
H8 |
109.247 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.