|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
1A' CS
1910171554
InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2 INChIKey=VEZJSKSPVQQGIS-UHFFFAOYSA-N
B3LYPultrafine/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6101 |
0.0000 |
|
-0.0082 |
0.6100 |
0.0000 |
| C2 |
1.0067 |
-0.5237 |
0.0000 |
|
1.0137 |
-0.5100 |
0.0000 |
| Cl3 |
-1.6817 |
-0.0625 |
0.0000 |
|
-1.6807 |
-0.0852 |
0.0000 |
| F4 |
2.2808 |
0.0418 |
0.0000 |
|
2.2801 |
0.0726 |
0.0000 |
| H5 |
0.1045 |
1.2285 |
0.8892 |
|
0.0879 |
1.2298 |
0.8892 |
| H6 |
0.1045 |
1.2285 |
-0.8892 |
|
0.0879 |
1.2298 |
-0.8892 |
| H7 |
0.9057 |
-1.1444 |
0.8929 |
|
0.9211 |
-1.1321 |
0.8929 |
| H8 |
0.9057 |
-1.1444 |
-0.8929 |
|
0.9211 |
-1.1321 |
-0.8929 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5162 |
1.8112 |
2.3506 |
1.0882 |
1.0882 |
2.1670 |
2.1670 |
| C2 |
1.5162 |
| 2.7276 |
1.3940 |
2.1621 |
2.1621 |
1.0921 |
1.0921 |
| Cl3 |
1.8112 |
2.7276 |
| 3.9639 |
2.3765 |
2.3765 |
2.9432 |
2.9432 |
| F4 |
2.3506 |
1.3940 |
3.9639 |
| 2.6335 |
2.6335 |
2.0237 |
2.0237 |
| H5 |
1.0882 |
2.1621 |
2.3765 |
2.6335 |
| 1.7784 |
2.5046 |
3.0739 |
| H6 |
1.0882 |
2.1621 |
2.3765 |
2.6335 |
1.7784 |
| 3.0739 |
2.5046 |
| H7 |
2.1670 |
1.0921 |
2.9432 |
2.0237 |
2.5046 |
3.0739 |
| 1.7858 |
| H8 |
2.1670 |
1.0921 |
2.9432 |
2.0237 |
3.0739 |
2.5046 |
1.7858 |
|
Maximum atom distance is 3.9639Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.671 |
|
C2 |
C1 |
Cl3 |
109.805 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.323 |
|
C1 |
C2 |
H8 |
111.323 |
|
C2 |
C1 |
H5 |
111.177 |
|
C2 |
C1 |
H6 |
111.177 |
|
Cl3 |
C1 |
H5 |
107.469 |
|
Cl3 |
C1 |
H6 |
107.469 |
|
F4 |
C2 |
H7 |
108.366 |
|
F4 |
C2 |
H8 |
108.366 |
|
H5 |
C1 |
H6 |
109.604 |
|
H7 |
C2 |
H8 |
109.680 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.