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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 CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
1A' CS
1910171554
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 INChIKey=BHNZEZWIUMJCGF-UHFFFAOYSA-N
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3539 |
0.0001 |
0.0000 |
|
0.3527 |
0.0291 |
0.0000 |
| C2 |
-0.8171 |
1.4377 |
0.0000 |
|
0.9331 |
-1.3653 |
0.0000 |
| Cl3 |
1.4437 |
-0.1302 |
0.0000 |
|
-1.4495 |
0.0105 |
0.0000 |
| F4 |
-0.8171 |
-0.6527 |
1.0855 |
|
0.7604 |
0.7180 |
1.0855 |
| F5 |
-0.8171 |
-0.6527 |
-1.0855 |
|
0.7604 |
0.7180 |
-1.0855 |
| H6 |
-1.9068 |
1.4432 |
0.0000 |
|
2.0195 |
-1.2807 |
0.0000 |
| H7 |
-0.4508 |
1.9460 |
0.8878 |
|
0.6100 |
-1.9021 |
0.8878 |
| H8 |
-0.4508 |
1.9460 |
-0.8878 |
|
0.6100 |
-1.9021 |
-0.8878 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5104 |
1.8023 |
1.3487 |
1.3487 |
2.1199 |
2.1410 |
2.1410 |
| C2 |
1.5104 |
| 2.7513 |
2.3554 |
2.3554 |
1.0896 |
1.0866 |
1.0866 |
| Cl3 |
1.8023 |
2.7513 |
| 2.5618 |
2.5618 |
3.7015 |
2.9475 |
2.9475 |
| F4 |
1.3487 |
2.3554 |
2.5618 |
| 2.1710 |
2.5997 |
2.6318 |
3.2835 |
| F5 |
1.3487 |
2.3554 |
2.5618 |
2.1710 |
| 2.5997 |
3.2835 |
2.6318 |
| H6 |
2.1199 |
1.0896 |
3.7015 |
2.5997 |
2.5997 |
| 1.7779 |
1.7779 |
| H7 |
2.1410 |
1.0866 |
2.9475 |
2.6318 |
3.2835 |
1.7779 |
| 1.7755 |
| H8 |
2.1410 |
1.0866 |
2.9475 |
3.2835 |
2.6318 |
1.7779 |
1.7755 |
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Maximum atom distance is 3.7015Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
112.008 |
|
C2 |
C1 |
F4 |
110.814 |
|
C2 |
C1 |
F5 |
110.814 |
|
Cl3 |
C1 |
F4 |
107.912 |
|
Cl3 |
C1 |
F5 |
107.912 |
|
F4 |
C1 |
F5 |
107.189 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.150 |
|
C1 |
C2 |
H7 |
109.987 |
|
C1 |
C2 |
H8 |
109.987 |
|
H6 |
C2 |
H7 |
109.560 |
|
H6 |
C2 |
H8 |
109.560 |
|
H7 |
C2 |
H8 |
109.575 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.