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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/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2315 |
0.7223 |
0.4480 |
|
0.4881 |
-0.1269 |
0.7223 |
| C2 |
0.2315 |
-0.7223 |
0.4480 |
|
0.3858 |
0.3247 |
-0.7223 |
| H3 |
-1.3063 |
0.8195 |
0.3443 |
|
0.6241 |
-1.1981 |
0.8195 |
| H4 |
1.3063 |
-0.8195 |
0.3443 |
|
0.0474 |
1.3501 |
-0.8195 |
| F5 |
0.2315 |
1.3235 |
1.6128 |
|
1.5219 |
0.5818 |
1.3235 |
| F6 |
-0.2315 |
-1.3235 |
1.6128 |
|
1.6241 |
0.1302 |
-1.3235 |
| Cl7 |
0.5380 |
1.6097 |
-1.0322 |
|
-1.1255 |
0.2969 |
1.6097 |
| Cl8 |
-0.5380 |
-1.6097 |
-1.0322 |
|
-0.8880 |
-0.7526 |
-1.6097 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5170 |
1.0842 |
2.1801 |
1.3902 |
2.3542 |
1.8896 |
2.7791 |
| C2 |
1.5170 |
| 2.1801 |
1.0842 |
2.3542 |
1.3902 |
2.7791 |
1.8896 |
| H3 |
1.0842 |
2.1801 |
| 3.0842 |
2.0562 |
2.7123 |
2.4333 |
2.8959 |
| H4 |
2.1801 |
1.0842 |
3.0842 |
| 2.7123 |
2.0562 |
2.8959 |
2.4333 |
| F5 |
1.3902 |
2.3542 |
2.0562 |
2.7123 |
| 2.6871 |
2.6781 |
4.0239 |
| F6 |
2.3542 |
1.3902 |
2.7123 |
2.0562 |
2.6871 |
| 4.0239 |
2.6781 |
| Cl7 |
1.8896 |
2.7791 |
2.4333 |
2.8959 |
2.6781 |
4.0239 |
| 3.3945 |
| Cl8 |
2.7791 |
1.8896 |
2.8959 |
2.4333 |
4.0239 |
2.6781 |
3.3945 |
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Maximum atom distance is 4.0239Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.066 |
|
C1 |
C2 |
Cl8 |
108.838 |
|
C2 |
C1 |
F5 |
108.066 |
|
C2 |
C1 |
Cl7 |
108.838 |
|
F5 |
C1 |
Cl7 |
108.520 |
|
F6 |
C2 |
Cl8 |
108.520 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.827 |
|
C2 |
C1 |
H3 |
112.827 |
|
H3 |
C1 |
F5 |
111.815 |
|
H3 |
C1 |
Cl7 |
106.661 |
|
H4 |
C2 |
F6 |
111.815 |
|
H4 |
C2 |
Cl8 |
106.661 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.