|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)
1A C2
1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2-/m1/s1 INChIKey=IDSKMUOSMAUASS-JCYAYHJZSA-N
MP3/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2306 |
0.7257 |
0.3896 |
|
0.4240 |
-0.1586 |
0.7257 |
| C2 |
0.2306 |
-0.7257 |
0.3896 |
|
0.3430 |
0.2955 |
-0.7257 |
| H3 |
-1.3184 |
0.7933 |
0.3644 |
|
0.5903 |
-1.2339 |
0.7933 |
| H4 |
1.3184 |
-0.7933 |
0.3644 |
|
0.1272 |
1.3619 |
-0.7933 |
| F5 |
0.2306 |
1.2782 |
1.5519 |
|
1.4873 |
0.4996 |
1.2782 |
| F6 |
-0.2306 |
-1.2782 |
1.5519 |
|
1.5683 |
0.0455 |
-1.2782 |
| Cl7 |
0.4352 |
1.6208 |
-0.9805 |
|
-1.0417 |
0.2562 |
1.6208 |
| Cl8 |
-0.4352 |
-1.6208 |
-0.9805 |
|
-0.8889 |
-0.6006 |
-1.6208 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5229 |
1.0901 |
2.1696 |
1.3671 |
2.3166 |
1.7668 |
2.7249 |
| C2 |
1.5229 |
| 2.1696 |
1.0901 |
2.3166 |
1.3671 |
2.7249 |
1.7668 |
| H3 |
1.0901 |
2.1696 |
| 3.0772 |
2.0111 |
2.6237 |
2.3598 |
2.9011 |
| H4 |
2.1696 |
1.0901 |
3.0772 |
| 2.6237 |
2.0111 |
2.9011 |
2.3598 |
| F5 |
1.3671 |
2.3166 |
2.0111 |
2.6237 |
| 2.5976 |
2.5637 |
3.9065 |
| F6 |
2.3166 |
1.3671 |
2.6237 |
2.0111 |
2.5976 |
| 3.9065 |
2.5637 |
| Cl7 |
1.7668 |
2.7249 |
2.3598 |
2.9011 |
2.5637 |
3.9065 |
| 3.3564 |
| Cl8 |
2.7249 |
1.7668 |
2.9011 |
2.3598 |
3.9065 |
2.5637 |
3.3564 |
|
Maximum atom distance is 3.9065Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
106.435 |
|
C1 |
C2 |
Cl8 |
111.634 |
|
C2 |
C1 |
F5 |
106.435 |
|
C2 |
C1 |
Cl7 |
111.634 |
|
F5 |
C1 |
Cl7 |
109.112 |
|
F6 |
C2 |
Cl8 |
109.112 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.179 |
|
C2 |
C1 |
H3 |
111.179 |
|
H3 |
C1 |
F5 |
109.345 |
|
H3 |
C1 |
Cl7 |
109.071 |
|
H4 |
C2 |
F6 |
109.345 |
|
H4 |
C2 |
Cl8 |
109.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.