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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
BLYP/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2243 |
0.7365 |
0.4051 |
|
0.4460 |
-0.1243 |
0.7365 |
| C2 |
0.2243 |
-0.7365 |
0.4051 |
|
0.3421 |
0.3120 |
-0.7365 |
| H3 |
-1.3111 |
0.8385 |
0.3511 |
|
0.6453 |
-1.1941 |
0.8385 |
| H4 |
1.3111 |
-0.8385 |
0.3511 |
|
0.0379 |
1.3568 |
-0.8385 |
| F5 |
0.2243 |
1.3194 |
1.5785 |
|
1.4836 |
0.5838 |
1.3194 |
| F6 |
-0.2243 |
-1.3194 |
1.5785 |
|
1.5875 |
0.1475 |
-1.3194 |
| Cl7 |
0.4916 |
1.6275 |
-0.9993 |
|
-1.0860 |
0.2467 |
1.6275 |
| Cl8 |
-0.4916 |
-1.6275 |
-0.9993 |
|
-0.8583 |
-0.7097 |
-1.6275 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5398 |
1.0929 |
2.2002 |
1.3849 |
2.3672 |
1.8107 |
2.7627 |
| C2 |
1.5398 |
| 2.2002 |
1.0929 |
2.3672 |
1.3849 |
2.7627 |
1.8107 |
| H3 |
1.0929 |
2.2002 |
| 3.1126 |
2.0236 |
2.7100 |
2.3866 |
2.9286 |
| H4 |
2.2002 |
1.0929 |
3.1126 |
| 2.7100 |
2.0236 |
2.9286 |
2.3866 |
| F5 |
1.3849 |
2.3672 |
2.0236 |
2.7100 |
| 2.6766 |
2.6099 |
3.9802 |
| F6 |
2.3672 |
1.3849 |
2.7100 |
2.0236 |
2.6766 |
| 3.9802 |
2.6099 |
| Cl7 |
1.8107 |
2.7627 |
2.3866 |
2.9286 |
2.6099 |
3.9802 |
| 3.4003 |
| Cl8 |
2.7627 |
1.8107 |
2.9286 |
2.3866 |
3.9802 |
2.6099 |
3.4003 |
|
Maximum atom distance is 3.9802Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.954 |
|
C1 |
C2 |
Cl8 |
110.829 |
|
C2 |
C1 |
F5 |
107.954 |
|
C2 |
C1 |
Cl7 |
110.829 |
|
F5 |
C1 |
Cl7 |
108.787 |
|
F6 |
C2 |
Cl8 |
108.787 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.267 |
|
C2 |
C1 |
H3 |
112.267 |
|
H3 |
C1 |
F5 |
108.943 |
|
H3 |
C1 |
Cl7 |
107.997 |
|
H4 |
C2 |
F6 |
108.943 |
|
H4 |
C2 |
Cl8 |
107.997 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.