|
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
MP2=FULL/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2486 |
0.7182 |
0.4189 |
|
0.4597 |
-0.1613 |
0.7182 |
| C2 |
0.2486 |
-0.7182 |
0.4189 |
|
0.3618 |
0.3262 |
-0.7182 |
| H3 |
-1.3344 |
0.7991 |
0.4018 |
|
0.6565 |
-1.2293 |
0.7991 |
| H4 |
1.3344 |
-0.7991 |
0.4018 |
|
0.1312 |
1.3874 |
-0.7991 |
| F5 |
0.2486 |
1.3252 |
1.6136 |
|
1.5331 |
0.5613 |
1.3252 |
| F6 |
-0.2486 |
-1.3252 |
1.6136 |
|
1.6310 |
0.0739 |
-1.3252 |
| Cl7 |
0.4280 |
1.6753 |
-1.0257 |
|
-1.0899 |
0.2178 |
1.6753 |
| Cl8 |
-0.4280 |
-1.6753 |
-1.0257 |
|
-0.9214 |
-0.6216 |
-1.6753 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5200 |
1.0890 |
2.1928 |
1.4293 |
2.3670 |
1.8603 |
2.8014 |
| C2 |
1.5200 |
| 2.1928 |
1.0890 |
2.3670 |
1.4293 |
2.8014 |
1.8603 |
| H3 |
1.0890 |
2.1928 |
| 3.1108 |
2.0619 |
2.6759 |
2.4314 |
2.9970 |
| H4 |
2.1928 |
1.0890 |
3.1108 |
| 2.6759 |
2.0619 |
2.9970 |
2.4314 |
| F5 |
1.4293 |
2.3670 |
2.0619 |
2.6759 |
| 2.6966 |
2.6685 |
4.0530 |
| F6 |
2.3670 |
1.4293 |
2.6759 |
2.0619 |
2.6966 |
| 4.0530 |
2.6685 |
| Cl7 |
1.8603 |
2.8014 |
2.4314 |
2.9970 |
2.6685 |
4.0530 |
| 3.4582 |
| Cl8 |
2.8014 |
1.8603 |
2.9970 |
2.4314 |
4.0530 |
2.6685 |
3.4582 |
|
Maximum atom distance is 4.0530Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
106.710 |
|
C1 |
C2 |
Cl8 |
111.542 |
|
C2 |
C1 |
F5 |
106.710 |
|
C2 |
C1 |
Cl7 |
111.542 |
|
F5 |
C1 |
Cl7 |
107.704 |
|
F6 |
C2 |
Cl8 |
107.704 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
113.349 |
|
C2 |
C1 |
H3 |
113.349 |
|
H3 |
C1 |
F5 |
109.178 |
|
H3 |
C1 |
Cl7 |
108.192 |
|
H4 |
C2 |
F6 |
109.178 |
|
H4 |
C2 |
Cl8 |
108.192 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.