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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
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6158 |
0.0000 |
|
-0.0172 |
0.6156 |
0.0000 |
| C2 |
0.9935 |
-0.5326 |
0.0000 |
|
1.0080 |
-0.5047 |
0.0000 |
| Cl3 |
-1.6626 |
-0.0417 |
0.0000 |
|
-1.6608 |
-0.0881 |
0.0000 |
| F4 |
2.2590 |
0.0058 |
0.0000 |
|
2.2579 |
0.0689 |
0.0000 |
| H5 |
0.1186 |
1.2319 |
0.8897 |
|
0.0842 |
1.2348 |
0.8897 |
| H6 |
0.1186 |
1.2319 |
-0.8897 |
|
0.0842 |
1.2348 |
-0.8897 |
| H7 |
0.8677 |
-1.1530 |
0.8907 |
|
0.8995 |
-1.1283 |
0.8907 |
| H8 |
0.8677 |
-1.1530 |
-0.8907 |
|
0.8995 |
-1.1283 |
-0.8907 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5186 |
1.7879 |
2.3399 |
1.0887 |
1.0887 |
2.1622 |
2.1622 |
| C2 |
1.5186 |
| 2.7011 |
1.3752 |
2.1612 |
2.1612 |
1.0927 |
1.0927 |
| Cl3 |
1.7879 |
2.7011 |
| 3.9219 |
2.3636 |
2.3636 |
2.9036 |
2.9036 |
| F4 |
2.3399 |
1.3752 |
3.9219 |
| 2.6222 |
2.6222 |
2.0179 |
2.0179 |
| H5 |
1.0887 |
2.1612 |
2.3636 |
2.6222 |
| 1.7794 |
2.4998 |
3.0690 |
| H6 |
1.0887 |
2.1612 |
2.3636 |
2.6222 |
1.7794 |
| 3.0690 |
2.4998 |
| H7 |
2.1622 |
1.0927 |
2.9036 |
2.0179 |
2.4998 |
3.0690 |
| 1.7814 |
| H8 |
2.1622 |
1.0927 |
2.9036 |
2.0179 |
3.0690 |
2.4998 |
1.7814 |
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Maximum atom distance is 3.9219Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.812 |
|
C2 |
C1 |
Cl3 |
109.285 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.732 |
|
C1 |
C2 |
H8 |
110.732 |
|
C2 |
C1 |
H5 |
110.900 |
|
C2 |
C1 |
H6 |
110.900 |
|
Cl3 |
C1 |
H5 |
108.024 |
|
Cl3 |
C1 |
H6 |
108.024 |
|
F4 |
C2 |
H7 |
109.163 |
|
F4 |
C2 |
H8 |
109.163 |
|
H5 |
C1 |
H6 |
109.616 |
|
H7 |
C2 |
H8 |
109.201 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.