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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 CHClCH3 (1-chloroethyl radical)
2A C1
1910171554
InChI=1S/C2H4Cl/c1-2-3/h2H,1H3 INChIKey=JSICDMRDIHNAKT-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4477 |
0.6059 |
-0.0826 |
|
-0.4358 |
0.6164 |
-0.0668 |
C2 |
1.6444 |
-0.2676 |
0.0112 |
|
-1.6492 |
-0.2362 |
0.0006 |
Cl3 |
-1.1115 |
-0.1288 |
0.0068 |
|
1.1088 |
-0.1503 |
0.0055 |
H4 |
0.4586 |
1.6477 |
0.2087 |
|
-0.4275 |
1.6499 |
0.2529 |
H5 |
1.5789 |
-1.0990 |
-0.6979 |
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-1.5978 |
-1.0490 |
-0.7309 |
H6 |
2.5441 |
0.3120 |
-0.2132 |
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-2.5371 |
0.3666 |
-0.2096 |
H7 |
1.7620 |
-0.7009 |
1.0151 |
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-1.7777 |
-0.6944 |
0.9920 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4845 |
1.7259 |
1.0819 |
2.1365 |
2.1209 |
2.1541 |
C2 |
1.4845 |
| 2.7594 |
2.2613 |
1.0947 |
1.0935 |
1.0998 |
Cl3 |
1.7259 |
2.7594 |
| 2.3796 |
2.9455 |
3.6886 |
3.0986 |
H4 |
1.0819 |
2.2613 |
2.3796 |
| 3.1019 |
2.5122 |
2.8045 |
H5 |
2.1365 |
1.0947 |
2.9455 |
3.1019 |
| 1.7770 |
1.7682 |
H6 |
2.1209 |
1.0935 |
3.6886 |
2.5122 |
1.7770 |
| 1.7738 |
H7 |
2.1541 |
1.0998 |
3.0986 |
2.8045 |
1.7682 |
1.7738 |
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Maximum atom distance is 3.6886Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
Cl3 |
118.329 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.959 |
|
C1 |
C2 |
H6 |
109.779 |
C1 |
C2 |
H7 |
112.066 |
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C2 |
C1 |
H4 |
122.782 |
H5 |
C2 |
H6 |
108.601 |
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H5 |
C2 |
H7 |
107.368 |
H6 |
C2 |
H7 |
107.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.