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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
MP2/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4724 |
0.6339 |
-0.1238 |
|
-0.4596 |
0.6474 |
-0.0998 |
| C2 |
1.6933 |
-0.2829 |
0.0171 |
|
-1.6985 |
-0.2504 |
0.0010 |
| Cl3 |
-1.1475 |
-0.1308 |
0.0098 |
|
1.1447 |
-0.1534 |
0.0078 |
| H4 |
0.5009 |
1.6453 |
0.3194 |
|
-0.4701 |
1.6407 |
0.3834 |
| H5 |
1.6071 |
-1.1545 |
-0.6545 |
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-1.6267 |
-1.0961 |
-0.7046 |
| H6 |
2.6047 |
0.2826 |
-0.2449 |
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-2.5979 |
0.3427 |
-0.2408 |
| H7 |
1.8006 |
-0.6547 |
1.0543 |
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-1.8167 |
-0.6611 |
1.0222 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5333 |
1.7963 |
1.1046 |
2.1835 |
2.1645 |
2.1938 |
| C2 |
1.5333 |
| 2.8448 |
2.2872 |
1.1037 |
1.1042 |
1.1071 |
| Cl3 |
1.7963 |
2.8448 |
| 2.4429 |
3.0128 |
3.7835 |
3.1712 |
| H4 |
1.1046 |
2.2872 |
2.4429 |
| 3.1641 |
2.5694 |
2.7422 |
| H5 |
2.1835 |
1.1037 |
3.0128 |
3.1641 |
| 1.7968 |
1.7909 |
| H6 |
2.1645 |
1.1042 |
3.7835 |
2.5694 |
1.7968 |
| 1.7925 |
| H7 |
2.1938 |
1.1071 |
3.1712 |
2.7422 |
1.7909 |
1.7925 |
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Maximum atom distance is 3.7835Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
117.170 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.738 |
|
C1 |
C2 |
H6 |
109.222 |
|
C1 |
C2 |
H7 |
111.354 |
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C2 |
C1 |
H4 |
119.346 |
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H5 |
C2 |
H6 |
108.938 |
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H5 |
C2 |
H7 |
108.208 |
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H6 |
C2 |
H7 |
108.316 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.