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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 CH3CH2Cl (Ethyl chloride)
1A' CS
1910171554
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 INChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5180 |
0.7200 |
0.0000 |
|
-1.6480 |
-0.3269 |
0.0000 |
| C2 |
0.0000 |
0.8660 |
0.0000 |
|
-0.2118 |
-0.8397 |
0.0000 |
| H3 |
1.9812 |
1.7177 |
0.0000 |
|
-2.3411 |
-1.1811 |
0.0000 |
| H4 |
1.8636 |
0.1812 |
0.8887 |
|
-1.8513 |
0.2800 |
0.8887 |
| H5 |
1.8636 |
0.1812 |
-0.8887 |
|
-1.8513 |
0.2800 |
-0.8887 |
| Cl6 |
-0.8268 |
-0.8420 |
0.0000 |
|
1.0076 |
0.6143 |
0.0000 |
| H7 |
-0.3803 |
1.3592 |
0.8962 |
|
0.0364 |
-1.4109 |
0.8962 |
| H8 |
-0.3803 |
1.3592 |
-0.8962 |
|
0.0364 |
-1.4109 |
-0.8962 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5250 |
1.1000 |
1.0952 |
1.0952 |
2.8174 |
2.1944 |
2.1944 |
| C2 |
1.5250 |
| 2.1565 |
2.1752 |
2.1752 |
1.8977 |
1.0914 |
1.0914 |
| H3 |
1.1000 |
2.1565 |
| 1.7789 |
1.7789 |
3.7996 |
2.5512 |
2.5512 |
| H4 |
1.0952 |
2.1752 |
1.7789 |
| 1.7774 |
3.0125 |
2.5343 |
3.0998 |
| H5 |
1.0952 |
2.1752 |
1.7789 |
1.7774 |
| 3.0125 |
3.0998 |
2.5343 |
| Cl6 |
2.8174 |
1.8977 |
3.7996 |
3.0125 |
3.0125 |
| 2.4183 |
2.4183 |
| H7 |
2.1944 |
1.0914 |
2.5512 |
2.5343 |
3.0998 |
2.4183 |
| 1.7925 |
| H8 |
2.1944 |
1.0914 |
2.5512 |
3.0998 |
2.5343 |
2.4183 |
1.7925 |
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Maximum atom distance is 3.7996Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.334 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.965 |
|
C1 |
C2 |
H8 |
112.965 |
|
C2 |
C1 |
H3 |
109.408 |
|
C2 |
C1 |
H4 |
111.173 |
|
C2 |
C1 |
H5 |
111.173 |
|
H3 |
C1 |
H4 |
108.259 |
|
H3 |
C1 |
H5 |
108.259 |
|
H4 |
C1 |
H5 |
108.477 |
|
Cl6 |
C2 |
H7 |
104.768 |
|
Cl6 |
C2 |
H8 |
104.768 |
|
H7 |
C2 |
H8 |
110.408 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.