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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
B2PLYP=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6243 |
0.0000 |
|
-0.0255 |
-0.6237 |
0.0000 |
| C2 |
0.9883 |
-0.5254 |
0.0000 |
|
-0.9661 |
0.5654 |
0.0000 |
| Cl3 |
-1.6751 |
-0.0576 |
0.0000 |
|
1.6761 |
-0.0109 |
0.0000 |
| F4 |
2.2854 |
0.0217 |
0.0000 |
|
-2.2844 |
0.0717 |
0.0000 |
| H5 |
0.1047 |
1.2404 |
0.8977 |
|
-0.1553 |
-1.2350 |
0.8977 |
| H6 |
0.1047 |
1.2404 |
-0.8977 |
|
-0.1553 |
-1.2350 |
-0.8977 |
| H7 |
0.8843 |
-1.1444 |
0.8990 |
|
-0.8368 |
1.1796 |
0.8990 |
| H8 |
0.8843 |
-1.1444 |
-0.8990 |
|
-0.8368 |
1.1796 |
-0.8990 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5161 |
1.8086 |
2.3635 |
1.0938 |
1.0938 |
2.1722 |
2.1722 |
| C2 |
1.5161 |
| 2.7042 |
1.4078 |
2.1690 |
2.1690 |
1.0964 |
1.0964 |
| Cl3 |
1.8086 |
2.7042 |
| 3.9613 |
2.3787 |
2.3787 |
2.9223 |
2.9223 |
| F4 |
2.3635 |
1.4078 |
3.9613 |
| 2.6545 |
2.6545 |
2.0325 |
2.0325 |
| H5 |
1.0938 |
2.1690 |
2.3787 |
2.6545 |
| 1.7953 |
2.5090 |
3.0859 |
| H6 |
1.0938 |
2.1690 |
2.3787 |
2.6545 |
1.7953 |
| 3.0859 |
2.5090 |
| H7 |
2.1722 |
1.0964 |
2.9223 |
2.0325 |
2.5090 |
3.0859 |
| 1.7980 |
| H8 |
2.1722 |
1.0964 |
2.9223 |
2.0325 |
3.0859 |
2.5090 |
1.7980 |
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Maximum atom distance is 3.9613Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.814 |
|
C2 |
C1 |
Cl3 |
108.534 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.483 |
|
C1 |
C2 |
H8 |
111.483 |
|
C2 |
C1 |
H5 |
111.392 |
|
C2 |
C1 |
H6 |
111.392 |
|
Cl3 |
C1 |
H5 |
107.520 |
|
Cl3 |
C1 |
H6 |
107.520 |
|
F4 |
C2 |
H7 |
107.870 |
|
F4 |
C2 |
H8 |
107.870 |
|
H5 |
C1 |
H6 |
110.311 |
|
H7 |
C2 |
H8 |
110.156 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.