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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
B2PLYP/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2226 |
0.7290 |
0.4008 |
|
0.4403 |
-0.1277 |
0.7290 |
| C2 |
0.2226 |
-0.7290 |
0.4008 |
|
0.3411 |
0.3063 |
-0.7290 |
| H3 |
-1.3037 |
0.8156 |
0.3507 |
|
0.6323 |
-1.1928 |
0.8156 |
| H4 |
1.3037 |
-0.8156 |
0.3507 |
|
0.0514 |
1.3490 |
-0.8156 |
| F5 |
0.2226 |
1.2993 |
1.5537 |
|
1.4650 |
0.5632 |
1.2993 |
| F6 |
-0.2226 |
-1.2993 |
1.5537 |
|
1.5642 |
0.1291 |
-1.2993 |
| Cl7 |
0.4746 |
1.5969 |
-0.9846 |
|
-1.0656 |
0.2433 |
1.5969 |
| Cl8 |
-0.4746 |
-1.5969 |
-0.9846 |
|
-0.8541 |
-0.6821 |
-1.5969 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5244 |
1.0856 |
2.1720 |
1.3611 |
2.3330 |
1.7773 |
2.7189 |
| C2 |
1.5244 |
| 2.1720 |
1.0856 |
2.3330 |
1.3611 |
2.7189 |
1.7773 |
| H3 |
1.0856 |
2.1720 |
| 3.0755 |
2.0027 |
2.6624 |
2.3571 |
2.8793 |
| H4 |
2.1720 |
1.0856 |
3.0755 |
| 2.6624 |
2.0027 |
2.8793 |
2.3571 |
| F5 |
1.3611 |
2.3330 |
2.0027 |
2.6624 |
| 2.6364 |
2.5681 |
3.9137 |
| F6 |
2.3330 |
1.3611 |
2.6624 |
2.0027 |
2.6364 |
| 3.9137 |
2.5681 |
| Cl7 |
1.7773 |
2.7189 |
2.3571 |
2.8793 |
2.5681 |
3.9137 |
| 3.3319 |
| Cl8 |
2.7189 |
1.7773 |
2.8793 |
2.3571 |
3.9137 |
2.5681 |
3.3319 |
|
Maximum atom distance is 3.9137Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.767 |
|
C1 |
C2 |
Cl8 |
110.637 |
|
C2 |
C1 |
F5 |
107.767 |
|
C2 |
C1 |
Cl7 |
110.637 |
|
F5 |
C1 |
Cl7 |
109.104 |
|
F6 |
C2 |
Cl8 |
109.104 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.539 |
|
C2 |
C1 |
H3 |
111.539 |
|
H3 |
C1 |
F5 |
109.356 |
|
H3 |
C1 |
Cl7 |
108.404 |
|
H4 |
C2 |
F6 |
109.356 |
|
H4 |
C2 |
Cl8 |
108.404 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.