Listing of experimental geometry data for CH3CH2Cl (Ethyl chloride)
Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
| A |
B |
C |
| 1.04530 |
0.18325 |
0.16553 |
Rotational Constants from
1962Sch/Jac:1245
Calculated rotational constants
for CH3CH2Cl (Ethyl chloride).
Point Group Cs
Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
| Description |
Value |
Connectivity |
Reference |
Comment |
| Atom 1 |
Atom 2 |
Atom 3 |
Atom 4 |
| rCC |
1.510 |
1 |
2 |
|
|
1998Kuc |
|
| rCCl |
1.789 |
2 |
6 |
|
|
1998Kuc |
|
| rCH |
1.086 |
2 |
7 |
|
|
1998Kuc |
next to Cl |
| rCH |
1.090 |
1 |
3 |
|
|
1998Kuc |
symmetric H |
| rCH |
1.089 |
1 |
4 |
|
|
1998Kuc |
|
| aCCCl |
111.02 |
1 |
2 |
6 |
|
1998Kuc |
|
| aHCC |
110.53 |
2 |
1 |
4 |
|
1998Kuc |
asymetric H on CH3 |
| aHCH |
108.26 |
4 |
1 |
5 |
|
1998Kuc |
asymetric Hs on CH3 |
| aHCC |
109.3 |
2 |
1 |
3 |
|
1998Kuc |
symmetric H on CH3 |
| aHCC |
111.81 |
1 |
2 |
7 |
|
1998Kuc |
H on CH2Cl |
| aHCH |
108.99 |
7 |
2 |
8 |
|
1998Kuc |
CH2Cl end |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
| Bond Type |
Count |
| H-C |
5 |
| C-C |
1 |
| C-Cl |
1 |
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1
| 1.5949
| -0.3563
| -0.0000
|
| C2
| 0.4757
| 0.6568
| -0.0004
|
| H3
| 2.5527
| 0.1648
| 0.0000
|
| H4
| 1.5351
| -0.9919
| -0.8828
|
| H5
| 1.5347
| -0.9917
| 0.8828
|
| Cl6
| -1.1206
| -0.1505
| -0.0005
|
| H7
| 0.5089
| 1.2945
| -0.8790
|
| H8
| 0.4949
| 1.2796
| 0.8893
|
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 | | 1.5096 | 1.0904 | 1.0894 | 1.0894 | 2.7232 | 2.1627 | 2.1627 |
|---|
| C2 | 1.5096 | | 2.1345 | 2.1492 | 2.1492 | 1.7888 | 1.0862 | 1.0862 |
|---|
| H3 | 1.0904 | 2.1345 | | 1.7756 | 1.7757 | 3.6868 | 2.4952 | 2.5037 |
|---|
| H4 | 1.0894 | 2.1492 | 1.7756 | | 1.7656 | 2.9222 | 2.5062 | 3.0630 |
|---|
| H5 | 1.0894 | 2.1492 | 1.7757 | 1.7656 | | 2.9221 | 3.0632 | 2.4981 |
|---|
| Cl6 | 2.7232 | 1.7888 | 3.6868 | 2.9222 | 2.9221 | | 2.3484 | 2.3338 |
|---|
| H7 | 2.1627 | 1.0862 | 2.4952 | 2.5062 | 3.0632 | 2.3484 | | 1.7685 |
|---|
| H8 | 2.1627 | 1.0862 | 2.5037 | 3.0630 | 2.4981 | 2.3338 | 1.7685 | |
|---|
Calculated geometries
for CH3CH2Cl (Ethyl chloride).
References
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| squib |
reference |
DOI |
| 1998Kuc |
K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 |
|
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