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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
CCSD/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4452 |
0.6030 |
-0.0763 |
|
-0.4333 |
0.6140 |
-0.0535 |
C2 |
1.6518 |
-0.2670 |
0.0104 |
|
-1.6566 |
-0.2355 |
-0.0048 |
Cl3 |
-1.1149 |
-0.1290 |
0.0064 |
|
1.1122 |
-0.1504 |
0.0043 |
H4 |
0.4598 |
1.6541 |
0.1917 |
|
-0.4289 |
1.6537 |
0.2559 |
H5 |
1.5890 |
-1.0969 |
-0.7038 |
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-1.6071 |
-1.0375 |
-0.7512 |
H6 |
2.5479 |
0.3221 |
-0.2156 |
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-2.5405 |
0.3791 |
-0.2098 |
H7 |
1.7744 |
-0.7027 |
1.0148 |
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-1.7910 |
-0.7082 |
0.9812 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4901 |
1.7252 |
1.0848 |
2.1428 |
2.1260 |
2.1592 |
C2 |
1.4901 |
| 2.7701 |
2.2681 |
1.0967 |
1.0960 |
1.1017 |
Cl3 |
1.7252 |
2.7701 |
| 2.3860 |
2.9584 |
3.6971 |
3.1135 |
H4 |
1.0848 |
2.2681 |
2.3860 |
| 3.1056 |
2.5101 |
2.8214 |
H5 |
2.1428 |
1.0967 |
2.9584 |
3.1056 |
| 1.7808 |
1.7730 |
H6 |
2.1260 |
1.0960 |
3.6971 |
2.5101 |
1.7808 |
| 1.7784 |
H7 |
2.1592 |
1.1017 |
3.1135 |
2.8214 |
1.7730 |
1.7784 |
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Maximum atom distance is 3.6971Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
Cl3 |
118.799 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.952 |
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C1 |
C2 |
H6 |
109.649 |
C1 |
C2 |
H7 |
111.965 |
|
C2 |
C1 |
H4 |
122.712 |
H5 |
C2 |
H6 |
108.618 |
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H5 |
C2 |
H7 |
107.510 |
H6 |
C2 |
H7 |
108.035 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.