|
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 CHClCH3 (1-chloroethyl radical)
2A C1
1910171554
InChI=1S/C2H4Cl/c1-2-3/h2H,1H3 INChIKey=JSICDMRDIHNAKT-UHFFFAOYSA-N
B3LYPultrafine/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4494 |
0.5961 |
-0.0540 |
|
0.4607 |
0.5886 |
-0.0386 |
| C2 |
1.6508 |
-0.2637 |
0.0066 |
|
1.6455 |
-0.2951 |
0.0031 |
| Cl3 |
-1.1162 |
-0.1281 |
0.0045 |
|
-1.1184 |
-0.1069 |
-0.0006 |
| H4 |
0.4537 |
1.6570 |
0.1352 |
|
0.4847 |
1.6443 |
0.1763 |
| H5 |
1.6130 |
-1.0598 |
-0.7407 |
|
1.5942 |
-1.0719 |
-0.7634 |
| H6 |
2.5443 |
0.3355 |
-0.1717 |
|
2.5506 |
0.2912 |
-0.1590 |
| H7 |
1.7637 |
-0.7497 |
0.9845 |
|
1.7469 |
-0.8067 |
0.9690 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4786 |
1.7260 |
1.0777 |
2.1372 |
2.1143 |
2.1487 |
| C2 |
1.4786 |
| 2.7703 |
2.2669 |
1.0925 |
1.0905 |
1.0978 |
| Cl3 |
1.7260 |
2.7703 |
| 2.3808 |
2.9785 |
3.6939 |
3.1049 |
| H4 |
1.0777 |
2.2669 |
2.3808 |
| 3.0809 |
2.4922 |
2.8687 |
| H5 |
2.1372 |
1.0925 |
2.9785 |
3.0809 |
| 1.7714 |
1.7593 |
| H6 |
2.1143 |
1.0905 |
3.6939 |
2.4922 |
1.7714 |
| 1.7674 |
| H7 |
2.1487 |
1.0978 |
3.1049 |
2.8687 |
1.7593 |
1.7674 |
|
Maximum atom distance is 3.6939Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
119.448 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.565 |
|
C1 |
C2 |
H6 |
109.849 |
|
C1 |
C2 |
H7 |
112.176 |
|
C2 |
C1 |
H4 |
124.196 |
|
H5 |
C2 |
H6 |
108.477 |
|
H5 |
C2 |
H7 |
106.875 |
|
H6 |
C2 |
H7 |
107.735 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.