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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
CCSD(T)/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1031 |
-0.0207 |
0.5217 |
|
-0.1040 |
-0.0200 |
0.5216 |
| C2 |
-0.7165 |
-1.2824 |
0.2008 |
|
0.7595 |
-1.2553 |
0.2133 |
| H3 |
0.2300 |
0.0601 |
1.6058 |
|
-0.2371 |
0.0651 |
1.6046 |
| Cl4 |
1.7369 |
-0.2627 |
-0.1703 |
|
-1.7263 |
-0.3237 |
-0.1732 |
| Cl5 |
-0.6748 |
1.4525 |
-0.0575 |
|
0.6246 |
1.4744 |
-0.0674 |
| O6 |
-1.8001 |
-1.2815 |
-0.3225 |
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1.8442 |
-1.2213 |
-0.3068 |
| H7 |
-0.2039 |
-2.2168 |
0.5117 |
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0.2785 |
-2.2042 |
0.5303 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5384 |
1.0945 |
1.7908 |
1.7638 |
2.4340 |
2.2175 |
| C2 |
1.5384 |
| 2.1615 |
2.6826 |
2.7474 |
1.2034 |
1.1101 |
| H3 |
1.0945 |
2.1615 |
| 2.3515 |
2.3503 |
3.1048 |
2.5631 |
| Cl4 |
1.7908 |
2.6826 |
2.3515 |
| 2.9616 |
3.6839 |
2.8373 |
| Cl5 |
1.7638 |
2.7474 |
2.3503 |
2.9616 |
| 2.9684 |
3.7429 |
| O6 |
2.4340 |
1.2034 |
3.1048 |
3.6839 |
2.9684 |
| 2.0294 |
| H7 |
2.2175 |
1.1101 |
2.5631 |
2.8373 |
3.7429 |
2.0294 |
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Maximum atom distance is 3.7429Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.736 |
|
C2 |
C1 |
Cl4 |
107.131 |
|
C2 |
C1 |
Cl5 |
112.432 |
|
Cl4 |
C1 |
Cl5 |
112.854 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.702 |
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C2 |
C1 |
H3 |
109.206 |
|
H3 |
C1 |
Cl4 |
106.676 |
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H3 |
C1 |
Cl5 |
108.346 |
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O6 |
C2 |
H7 |
122.560 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.