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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
CID/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2220 |
0.7262 |
0.3941 |
|
0.4360 |
-0.1204 |
0.7262 |
| C2 |
0.2220 |
-0.7262 |
0.3941 |
|
0.3289 |
0.3104 |
-0.7262 |
| H3 |
-1.3001 |
0.8042 |
0.3582 |
|
0.6611 |
-1.1754 |
0.8042 |
| H4 |
1.3001 |
-0.8042 |
0.3582 |
|
0.0343 |
1.3481 |
-0.8042 |
| F5 |
0.2220 |
1.2819 |
1.5364 |
|
1.4376 |
0.5858 |
1.2819 |
| F6 |
-0.2220 |
-1.2819 |
1.5364 |
|
1.5446 |
0.1549 |
-1.2819 |
| Cl7 |
0.4548 |
1.6017 |
-0.9735 |
|
-1.0545 |
0.2067 |
1.6017 |
| Cl8 |
-0.4548 |
-1.6017 |
-0.9735 |
|
-0.8352 |
-0.6760 |
-1.6017 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5188 |
1.0815 |
2.1587 |
1.3457 |
2.3104 |
1.7592 |
2.7100 |
| C2 |
1.5188 |
| 2.1587 |
1.0815 |
2.3104 |
1.3457 |
2.7100 |
1.7592 |
| H3 |
1.0815 |
2.1587 |
| 3.0574 |
1.9832 |
2.6272 |
2.3429 |
2.8769 |
| H4 |
2.1587 |
1.0815 |
3.0574 |
| 2.6272 |
1.9832 |
2.8769 |
2.3429 |
| F5 |
1.3457 |
2.3104 |
1.9832 |
2.6272 |
| 2.6020 |
2.5409 |
3.8824 |
| F6 |
2.3104 |
1.3457 |
2.6272 |
1.9832 |
2.6020 |
| 3.8824 |
2.5409 |
| Cl7 |
1.7592 |
2.7100 |
2.3429 |
2.8769 |
2.5409 |
3.8824 |
| 3.3300 |
| Cl8 |
2.7100 |
1.7592 |
2.8769 |
2.3429 |
3.8824 |
2.5409 |
3.3300 |
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Maximum atom distance is 3.8824Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.366 |
|
C1 |
C2 |
Cl8 |
111.313 |
|
C2 |
C1 |
F5 |
107.366 |
|
C2 |
C1 |
Cl7 |
111.313 |
|
F5 |
C1 |
Cl7 |
109.118 |
|
F6 |
C2 |
Cl8 |
109.118 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.119 |
|
C2 |
C1 |
H3 |
111.119 |
|
H3 |
C1 |
F5 |
109.102 |
|
H3 |
C1 |
Cl7 |
108.775 |
|
H4 |
C2 |
F6 |
109.102 |
|
H4 |
C2 |
Cl8 |
108.775 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.