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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHCl2CHO (dichloroacetaldehyde)
1910171554
MP4=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0992 |
-0.0273 |
0.5321 |
|
0.0984 |
-0.0196 |
0.5326 |
| C2 |
-0.7198 |
-1.2883 |
0.1924 |
|
-0.6754 |
-1.3109 |
0.2007 |
| H3 |
0.2326 |
0.0583 |
1.6223 |
|
0.2253 |
0.0793 |
1.6224 |
| Cl4 |
1.7481 |
-0.2685 |
-0.1706 |
|
1.7568 |
-0.2092 |
-0.1633 |
| Cl5 |
-0.6711 |
1.4612 |
-0.0595 |
|
-0.7211 |
1.4366 |
-0.0733 |
| O6 |
-1.8283 |
-1.2759 |
-0.3156 |
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-1.7820 |
-1.3409 |
-0.3106 |
| H7 |
-0.1913 |
-2.2331 |
0.4670 |
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-0.1153 |
-2.2346 |
0.4845 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5416 |
1.1017 |
1.8084 |
1.7773 |
2.4481 |
2.2258 |
| C2 |
1.5416 |
| 2.1829 |
2.6948 |
2.7615 |
1.2195 |
1.1168 |
| H3 |
1.1017 |
2.1829 |
| 2.3702 |
2.3692 |
3.1278 |
2.6009 |
| Cl4 |
1.8084 |
2.6948 |
2.3702 |
| 2.9760 |
3.7184 |
2.8332 |
| Cl5 |
1.7773 |
2.7615 |
2.3692 |
2.9760 |
| 2.9827 |
3.7624 |
| O6 |
2.4481 |
1.2195 |
3.1278 |
3.7184 |
2.9827 |
| 2.0515 |
| H7 |
2.2258 |
1.1168 |
2.6009 |
2.8332 |
3.7624 |
2.0515 |
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Maximum atom distance is 3.7624Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.500 |
|
C2 |
C1 |
Cl4 |
106.838 |
|
C2 |
C1 |
Cl5 |
112.425 |
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Cl4 |
C1 |
Cl5 |
112.182 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.731 |
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C2 |
C1 |
H3 |
110.237 |
|
H3 |
C1 |
Cl4 |
106.530 |
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H3 |
C1 |
Cl5 |
108.467 |
|
O6 |
C2 |
H7 |
122.768 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.