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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
mPW1PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4453 |
0.5962 |
-0.0637 |
|
0.4566 |
0.5892 |
-0.0455 |
| C2 |
1.6484 |
-0.2636 |
0.0083 |
|
1.6431 |
-0.2949 |
0.0040 |
| Cl3 |
-1.1136 |
-0.1283 |
0.0054 |
|
-1.1159 |
-0.1073 |
-0.0006 |
| H4 |
0.4535 |
1.6548 |
0.1595 |
|
0.4843 |
1.6406 |
0.2083 |
| H5 |
1.6005 |
-1.0800 |
-0.7201 |
|
1.5817 |
-1.0888 |
-0.7479 |
| H6 |
2.5413 |
0.3328 |
-0.1991 |
|
2.5476 |
0.2902 |
-0.1843 |
| H7 |
1.7745 |
-0.7222 |
1.0006 |
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1.7579 |
-0.7843 |
0.9828 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4805 |
1.7204 |
1.0820 |
2.1389 |
2.1168 |
2.1535 |
| C2 |
1.4805 |
| 2.7653 |
2.2652 |
1.0951 |
1.0937 |
1.1004 |
| Cl3 |
1.7204 |
2.7653 |
| 2.3789 |
2.9662 |
3.6895 |
3.1120 |
| H4 |
1.0820 |
2.2652 |
2.3789 |
| 3.0933 |
2.4970 |
2.8465 |
| H5 |
2.1389 |
1.0951 |
2.9662 |
3.0933 |
| 1.7755 |
1.7661 |
| H6 |
2.1168 |
1.0937 |
3.6895 |
2.4970 |
1.7755 |
| 1.7721 |
| H7 |
2.1535 |
1.1004 |
3.1120 |
2.8465 |
1.7661 |
1.7721 |
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Maximum atom distance is 3.6895Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
119.330 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.410 |
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C1 |
C2 |
H6 |
109.725 |
|
C1 |
C2 |
H7 |
112.273 |
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C2 |
C1 |
H4 |
123.506 |
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H5 |
C2 |
H6 |
108.424 |
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H5 |
C2 |
H7 |
107.106 |
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H6 |
C2 |
H7 |
107.746 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.