|
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
B3PW91/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4485 |
0.6031 |
-0.0480 |
|
0.4599 |
0.5954 |
-0.0343 |
C2 |
1.6535 |
-0.2677 |
0.0061 |
|
1.6481 |
-0.2990 |
0.0029 |
Cl3 |
-1.1172 |
-0.1291 |
0.0040 |
|
-1.1194 |
-0.1080 |
-0.0005 |
H4 |
0.4629 |
1.6715 |
0.1210 |
|
0.4942 |
1.6595 |
0.1577 |
H5 |
1.6040 |
-1.0598 |
-0.7529 |
|
1.5851 |
-1.0736 |
-0.7730 |
H6 |
2.5536 |
0.3315 |
-0.1722 |
|
2.5597 |
0.2867 |
-0.1611 |
H7 |
1.7604 |
-0.7609 |
0.9866 |
|
1.7438 |
-0.8151 |
0.9727 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4877 |
1.7292 |
1.0817 |
2.1442 |
2.1262 |
2.1569 |
C2 |
1.4877 |
| 2.7741 |
2.2784 |
1.0982 |
1.0959 |
1.1027 |
Cl3 |
1.7292 |
2.7741 |
| 2.3985 |
2.9739 |
3.7037 |
3.1056 |
H4 |
1.0817 |
2.2784 |
2.3985 |
| 3.0864 |
2.5005 |
2.8895 |
H5 |
2.1442 |
1.0982 |
2.9739 |
3.0864 |
| 1.7818 |
1.7718 |
H6 |
2.1262 |
1.0959 |
3.7037 |
2.5005 |
1.7818 |
| 1.7791 |
H7 |
2.1569 |
1.1027 |
3.1056 |
2.8895 |
1.7718 |
1.7791 |
|
Maximum atom distance is 3.7037Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
Cl3 |
118.972 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.135 |
|
C1 |
C2 |
H6 |
109.832 |
C1 |
C2 |
H7 |
111.880 |
|
C2 |
C1 |
H4 |
124.166 |
H5 |
C2 |
H6 |
108.600 |
|
H5 |
C2 |
H7 |
107.233 |
H6 |
C2 |
H7 |
108.037 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.