|
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 CH3CH2Cl (Ethyl chloride)
1A' CS
1910171554
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 INChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5159 |
0.6549 |
0.0000 |
|
-1.6046 |
0.3900 |
0.0000 |
| C2 |
0.0000 |
0.8168 |
0.0000 |
|
-0.4919 |
-0.6521 |
0.0000 |
| H3 |
1.9944 |
1.6520 |
0.0000 |
|
-2.5871 |
-0.1179 |
0.0000 |
| H4 |
1.8511 |
0.1036 |
0.8955 |
|
-1.5403 |
1.0319 |
0.8955 |
| H5 |
1.8511 |
0.1036 |
-0.8955 |
|
-1.5403 |
1.0319 |
-0.8955 |
| Cl6 |
-0.8287 |
-0.7881 |
0.0000 |
|
1.1361 |
0.1302 |
0.0000 |
| H7 |
-0.3524 |
1.3539 |
0.8955 |
|
-0.5339 |
-1.2931 |
0.8955 |
| H8 |
-0.3524 |
1.3539 |
-0.8955 |
|
-0.5339 |
-1.2931 |
-0.8955 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5245 |
1.1059 |
1.1037 |
1.1037 |
2.7530 |
2.1866 |
2.1866 |
| C2 |
1.5245 |
| 2.1622 |
2.1765 |
2.1765 |
1.8062 |
1.1021 |
1.1021 |
| H3 |
1.1059 |
2.1622 |
| 1.7944 |
1.7944 |
3.7314 |
2.5295 |
2.5295 |
| H4 |
1.1037 |
2.1765 |
1.7944 |
| 1.7909 |
2.9628 |
2.5335 |
3.1026 |
| H5 |
1.1037 |
2.1765 |
1.7944 |
1.7909 |
| 2.9628 |
3.1026 |
2.5335 |
| Cl6 |
2.7530 |
1.8062 |
3.7314 |
2.9628 |
2.9628 |
| 2.3700 |
2.3700 |
| H7 |
2.1866 |
1.1021 |
2.5295 |
2.5335 |
3.1026 |
2.3700 |
| 1.7910 |
| H8 |
2.1866 |
1.1021 |
2.5295 |
3.1026 |
2.5335 |
2.3700 |
1.7910 |
|
Maximum atom distance is 3.7314Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.210 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.699 |
|
C1 |
C2 |
H8 |
111.699 |
|
C2 |
C1 |
H3 |
109.540 |
|
C2 |
C1 |
H4 |
110.796 |
|
C2 |
C1 |
H5 |
110.796 |
|
H3 |
C1 |
H4 |
108.596 |
|
H3 |
C1 |
H5 |
108.596 |
|
H4 |
C1 |
H5 |
108.455 |
|
Cl6 |
C2 |
H7 |
106.635 |
|
Cl6 |
C2 |
H8 |
106.635 |
|
H7 |
C2 |
H8 |
108.697 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.