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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 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
PBEPBE/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2231 |
0.7342 |
0.4037 |
|
0.4449 |
-0.1219 |
0.7342 |
| C2 |
0.2231 |
-0.7342 |
0.4037 |
|
0.3399 |
0.3118 |
-0.7342 |
| H3 |
-1.3169 |
0.8258 |
0.3512 |
|
0.6512 |
-1.1973 |
0.8258 |
| H4 |
1.3169 |
-0.8258 |
0.3512 |
|
0.0314 |
1.3626 |
-0.8258 |
| F5 |
0.2231 |
1.3035 |
1.5682 |
|
1.4716 |
0.5859 |
1.3035 |
| F6 |
-0.2231 |
-1.3035 |
1.5682 |
|
1.5766 |
0.1522 |
-1.3035 |
| Cl7 |
0.4793 |
1.6153 |
-0.9933 |
|
-1.0782 |
0.2321 |
1.6153 |
| Cl8 |
-0.4793 |
-1.6153 |
-0.9933 |
|
-0.8527 |
-0.6996 |
-1.6153 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5348 |
1.0989 |
2.1927 |
1.3708 |
2.3470 |
1.7948 |
2.7455 |
| C2 |
1.5348 |
| 2.1927 |
1.0989 |
2.3470 |
1.3708 |
2.7455 |
1.7948 |
| H3 |
1.0989 |
2.1927 |
| 3.1088 |
2.0201 |
2.6854 |
2.3786 |
2.9101 |
| H4 |
2.1927 |
1.0989 |
3.1088 |
| 2.6854 |
2.0201 |
2.9101 |
2.3786 |
| F5 |
1.3708 |
2.3470 |
2.0201 |
2.6854 |
| 2.6449 |
2.5931 |
3.9464 |
| F6 |
2.3470 |
1.3708 |
2.6854 |
2.0201 |
2.6449 |
| 3.9464 |
2.5931 |
| Cl7 |
1.7948 |
2.7455 |
2.3786 |
2.9101 |
2.5931 |
3.9464 |
| 3.3699 |
| Cl8 |
2.7455 |
1.7948 |
2.9101 |
2.3786 |
3.9464 |
2.5931 |
3.3699 |
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Maximum atom distance is 3.9464Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.619 |
|
C1 |
C2 |
Cl8 |
110.850 |
|
C2 |
C1 |
F5 |
107.619 |
|
C2 |
C1 |
Cl7 |
110.850 |
|
F5 |
C1 |
Cl7 |
109.265 |
|
F6 |
C2 |
Cl8 |
109.265 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.660 |
|
C2 |
C1 |
H3 |
111.660 |
|
H3 |
C1 |
F5 |
109.269 |
|
H3 |
C1 |
Cl7 |
108.148 |
|
H4 |
C2 |
F6 |
109.269 |
|
H4 |
C2 |
Cl8 |
108.148 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.