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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 CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4054 |
-0.2282 |
0.0000 |
|
0.0130 |
0.4051 |
-0.2282 |
C2 |
-0.3592 |
1.0984 |
0.0000 |
|
-0.0115 |
-0.3590 |
1.0984 |
H3 |
1.4917 |
-0.0522 |
0.0000 |
|
0.0479 |
1.4909 |
-0.0522 |
H4 |
-1.4455 |
0.9225 |
0.0000 |
|
-0.0465 |
-1.4448 |
0.9225 |
Cl5 |
-0.0062 |
-1.1399 |
1.4701 |
|
1.4691 |
-0.0535 |
-1.1399 |
Cl6 |
-0.0062 |
-1.1399 |
-1.4701 |
|
-1.4695 |
0.0410 |
-1.1399 |
F7 |
-0.0062 |
1.8146 |
1.0971 |
|
1.0963 |
-0.0415 |
1.8146 |
F8 |
-0.0062 |
1.8146 |
-1.0971 |
|
-1.0967 |
0.0290 |
1.8146 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
C1 |
|
1.5311 |
1.1005 |
2.1794 |
1.7781 |
1.7781 |
2.3550 |
2.3550 |
C2 |
1.5311 |
| 2.1794 |
1.1005 |
2.7010 |
2.7010 |
1.3569 |
1.3569 |
H3 |
1.1005 |
2.1794 |
| 3.0947 |
2.3639 |
2.3639 |
2.6330 |
2.6330 |
H4 |
2.1794 |
1.1005 |
3.0947 |
| 2.9131 |
2.9131 |
2.0177 |
2.0177 |
Cl5 |
1.7781 |
2.7010 |
2.3639 |
2.9131 |
| 2.9402 |
2.9780 |
3.9140 |
Cl6 |
1.7781 |
2.7010 |
2.3639 |
2.9131 |
2.9402 |
| 3.9140 |
2.9780 |
F7 |
2.3550 |
1.3569 |
2.6330 |
2.0177 |
2.9780 |
3.9140 |
| 2.1941 |
F8 |
2.3550 |
1.3569 |
2.6330 |
2.0177 |
3.9140 |
2.9780 |
2.1941 |
|
Maximum atom distance is 3.9140Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F7 |
109.113 |
|
C1 |
C2 |
F8 |
109.113 |
C2 |
C1 |
Cl5 |
109.187 |
|
C2 |
C1 |
Cl6 |
109.187 |
Cl5 |
C1 |
Cl6 |
111.535 |
|
F7 |
C2 |
F8 |
107.904 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
110.756 |
|
C2 |
C1 |
H3 |
110.756 |
H3 |
C1 |
Cl5 |
108.087 |
|
H3 |
C1 |
Cl6 |
108.087 |
H4 |
C2 |
F7 |
109.949 |
|
H4 |
C2 |
F8 |
109.949 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.