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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
QCISD/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2290 |
0.7266 |
0.3885 |
|
0.4335 |
-0.1241 |
0.7266 |
| C2 |
0.2290 |
-0.7266 |
0.3885 |
|
0.3185 |
0.3192 |
-0.7266 |
| H3 |
-1.3138 |
0.7958 |
0.3570 |
|
0.6755 |
-1.1821 |
0.7958 |
| H4 |
1.3138 |
-0.7958 |
0.3570 |
|
0.0156 |
1.3614 |
-0.7958 |
| F5 |
0.2290 |
1.2806 |
1.5558 |
|
1.4485 |
0.6124 |
1.2806 |
| F6 |
-0.2290 |
-1.2806 |
1.5558 |
|
1.5635 |
0.1691 |
-1.2806 |
| Cl7 |
0.4434 |
1.6207 |
-0.9818 |
|
-1.0617 |
0.1826 |
1.6207 |
| Cl8 |
-0.4434 |
-1.6207 |
-0.9818 |
|
-0.8390 |
-0.6758 |
-1.6207 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5237 |
1.0875 |
2.1677 |
1.3709 |
2.3220 |
1.7689 |
2.7265 |
| C2 |
1.5237 |
| 2.1677 |
1.0875 |
2.3220 |
1.3709 |
2.7265 |
1.7689 |
| H3 |
1.0875 |
2.1677 |
| 3.0721 |
2.0131 |
2.6317 |
2.3581 |
2.8965 |
| H4 |
2.1677 |
1.0875 |
3.0721 |
| 2.6317 |
2.0131 |
2.8965 |
2.3581 |
| F5 |
1.3709 |
2.3220 |
2.0131 |
2.6317 |
| 2.6018 |
2.5693 |
3.9127 |
| F6 |
2.3220 |
1.3709 |
2.6317 |
2.0131 |
2.6018 |
| 3.9127 |
2.5693 |
| Cl7 |
1.7689 |
2.7265 |
2.3581 |
2.8965 |
2.5693 |
3.9127 |
| 3.3605 |
| Cl8 |
2.7265 |
1.7689 |
2.8965 |
2.3581 |
3.9127 |
2.5693 |
3.3605 |
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Maximum atom distance is 3.9127Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
106.560 |
|
C1 |
C2 |
Cl8 |
111.581 |
|
C2 |
C1 |
F5 |
106.560 |
|
C2 |
C1 |
Cl7 |
111.581 |
|
F5 |
C1 |
Cl7 |
109.173 |
|
F6 |
C2 |
Cl8 |
109.173 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.131 |
|
C2 |
C1 |
H3 |
111.131 |
|
H3 |
C1 |
F5 |
109.401 |
|
H3 |
C1 |
Cl7 |
108.940 |
|
H4 |
C2 |
F6 |
109.401 |
|
H4 |
C2 |
Cl8 |
108.940 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.