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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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
1A' CS
1910171554
InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2 INChIKey=VEZJSKSPVQQGIS-UHFFFAOYSA-N
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6043 |
0.0000 |
|
-0.0284 |
-0.6036 |
0.0000 |
| C2 |
0.9818 |
-0.5442 |
0.0000 |
|
-0.9552 |
0.5897 |
0.0000 |
| Cl3 |
-1.6622 |
-0.0263 |
0.0000 |
|
1.6616 |
-0.0518 |
0.0000 |
| F4 |
2.2643 |
-0.0028 |
0.0000 |
|
-2.2616 |
0.1091 |
0.0000 |
| H5 |
0.1350 |
1.2172 |
0.8851 |
|
-0.1920 |
-1.2095 |
0.8851 |
| H6 |
0.1350 |
1.2172 |
-0.8851 |
|
-0.1920 |
-1.2095 |
-0.8851 |
| H7 |
0.8590 |
-1.1612 |
0.8880 |
|
-0.8035 |
1.2003 |
0.8880 |
| H8 |
0.8590 |
-1.1612 |
-0.8880 |
|
-0.8035 |
1.2003 |
-0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5110 |
1.7778 |
2.3442 |
1.0850 |
1.0850 |
2.1549 |
2.1549 |
| C2 |
1.5110 |
| 2.6943 |
1.3920 |
2.1455 |
2.1455 |
1.0883 |
1.0883 |
| Cl3 |
1.7778 |
2.6943 |
| 3.9265 |
2.3579 |
2.3579 |
2.9040 |
2.9040 |
| F4 |
2.3442 |
1.3920 |
3.9265 |
| 2.6088 |
2.6088 |
2.0262 |
2.0262 |
| H5 |
1.0850 |
2.1455 |
2.3579 |
2.6088 |
| 1.7702 |
2.4862 |
3.0537 |
| H6 |
1.0850 |
2.1455 |
2.3579 |
2.6088 |
1.7702 |
| 3.0537 |
2.4862 |
| H7 |
2.1549 |
1.0883 |
2.9040 |
2.0262 |
2.4862 |
3.0537 |
| 1.7760 |
| H8 |
2.1549 |
1.0883 |
2.9040 |
2.0262 |
3.0537 |
2.4862 |
1.7760 |
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Maximum atom distance is 3.9265Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.637 |
|
C2 |
C1 |
Cl3 |
109.750 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.952 |
|
C1 |
C2 |
H8 |
110.952 |
|
C2 |
C1 |
H5 |
110.399 |
|
C2 |
C1 |
H6 |
110.399 |
|
Cl3 |
C1 |
H5 |
108.461 |
|
Cl3 |
C1 |
H6 |
108.461 |
|
F4 |
C2 |
H7 |
108.936 |
|
F4 |
C2 |
H8 |
108.936 |
|
H5 |
C1 |
H6 |
109.321 |
|
H7 |
C2 |
H8 |
109.370 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.