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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
QCISD(T)/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1001 |
-0.0209 |
0.5260 |
|
-0.0951 |
0.0207 |
-0.5270 |
| C2 |
-0.7036 |
-1.2838 |
0.2014 |
|
0.7014 |
1.2860 |
-0.1944 |
| H3 |
0.2314 |
0.0666 |
1.6027 |
|
-0.2156 |
-0.0671 |
-1.6049 |
| Cl4 |
1.7329 |
-0.2533 |
-0.1706 |
|
-1.7352 |
0.2478 |
0.1538 |
| Cl5 |
-0.6821 |
1.4458 |
-0.0584 |
|
0.6861 |
-1.4437 |
0.0648 |
| O6 |
-1.7869 |
-1.2879 |
-0.3219 |
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1.7796 |
1.2935 |
0.3394 |
| H7 |
-0.1788 |
-2.2077 |
0.5012 |
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0.1767 |
2.2084 |
-0.4992 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5317 |
1.0882 |
1.7903 |
1.7620 |
2.4259 |
2.2046 |
| C2 |
1.5317 |
| 2.1590 |
2.6714 |
2.7420 |
1.2031 |
1.1041 |
| H3 |
1.0882 |
2.1590 |
| 2.3455 |
2.3443 |
3.1004 |
2.5601 |
| Cl4 |
1.7903 |
2.6714 |
2.3455 |
| 2.9550 |
3.6718 |
2.8152 |
| Cl5 |
1.7620 |
2.7420 |
2.3443 |
2.9550 |
| 2.9603 |
3.7303 |
| O6 |
2.4259 |
1.2031 |
3.1004 |
3.6718 |
2.9603 |
| 2.0272 |
| H7 |
2.2046 |
1.1041 |
2.5601 |
2.8152 |
3.7303 |
2.0272 |
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Maximum atom distance is 3.7303Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.575 |
|
C2 |
C1 |
Cl4 |
106.801 |
|
C2 |
C1 |
Cl5 |
112.524 |
|
Cl4 |
C1 |
Cl5 |
112.573 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.518 |
|
C2 |
C1 |
H3 |
109.838 |
|
H3 |
C1 |
Cl4 |
106.586 |
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H3 |
C1 |
Cl5 |
108.343 |
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O6 |
C2 |
H7 |
122.907 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.