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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 C2H2ClF (1-chloro-1-fluoroethylene)
1A' CS
1910171554
1S/C2H2ClF/c1-2(3)4/h1H2 INChIKey=FPBWSPZHCJXUBL-UHFFFAOYSA-N
MP4=FULL/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4489 |
0.0000 |
|
0.4436 |
0.0688 |
0.0000 |
| C2 |
-0.9940 |
1.3228 |
0.0000 |
|
1.4596 |
-0.7794 |
0.0000 |
| F3 |
1.2814 |
0.8249 |
0.0000 |
|
0.6187 |
1.3927 |
0.0000 |
| Cl4 |
-0.1640 |
-1.2591 |
0.0000 |
|
-1.2191 |
-0.3552 |
0.0000 |
| H5 |
-0.7702 |
2.3753 |
0.0000 |
|
2.4653 |
-0.3969 |
0.0000 |
| H6 |
-2.0097 |
0.9756 |
0.0000 |
|
1.2722 |
-1.8364 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
| C1 |
|
1.3236 |
1.3354 |
1.7159 |
2.0747 |
2.0776 |
| C2 |
1.3236 |
| 2.3293 |
2.7121 |
1.0760 |
1.0734 |
| F3 |
1.3354 |
2.3293 |
| 2.5363 |
2.5715 |
3.2946 |
| Cl4 |
1.7159 |
2.7121 |
2.5363 |
| 3.6847 |
2.8984 |
| H5 |
2.0747 |
1.0760 |
2.5715 |
3.6847 |
| 1.8697 |
| H6 |
2.0776 |
1.0734 |
3.2946 |
2.8984 |
1.8697 |
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Maximum atom distance is 3.6847Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.323 |
|
C2 |
C1 |
Cl4 |
125.837 |
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F3 |
C1 |
Cl4 |
111.840 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.316 |
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C1 |
C2 |
H6 |
119.803 |
|
H5 |
C2 |
H6 |
120.881 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.