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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)/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1026 |
-0.0215 |
0.5215 |
|
-0.1035 |
-0.0208 |
0.5213 |
| C2 |
-0.7219 |
-1.2809 |
0.1987 |
|
0.7650 |
-1.2536 |
0.2114 |
| H3 |
0.2297 |
0.0584 |
1.6058 |
|
-0.2368 |
0.0635 |
1.6046 |
| Cl4 |
1.7371 |
-0.2683 |
-0.1699 |
|
-1.7263 |
-0.3295 |
-0.1727 |
| Cl5 |
-0.6688 |
1.4553 |
-0.0576 |
|
0.6184 |
1.4771 |
-0.0677 |
| O6 |
-1.8082 |
-1.2758 |
-0.3206 |
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1.8521 |
-1.2151 |
-0.3048 |
| H7 |
-0.2106 |
-2.2176 |
0.5053 |
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0.2853 |
-2.2048 |
0.5242 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5396 |
1.0947 |
1.7918 |
1.7639 |
2.4359 |
2.2184 |
| C2 |
1.5396 |
| 2.1631 |
2.6848 |
2.7488 |
1.2041 |
1.1103 |
| H3 |
1.0947 |
2.1631 |
| 2.3520 |
2.3507 |
3.1055 |
2.5661 |
| Cl4 |
1.7918 |
2.6848 |
2.3520 |
| 2.9618 |
3.6888 |
2.8371 |
| Cl5 |
1.7639 |
2.7488 |
2.3507 |
2.9618 |
| 2.9709 |
3.7440 |
| O6 |
2.4359 |
1.2041 |
3.1055 |
3.6888 |
2.9709 |
| 2.0301 |
| H7 |
2.2184 |
1.1103 |
2.5661 |
2.8371 |
3.7440 |
2.0301 |
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Maximum atom distance is 3.7440Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.756 |
|
C2 |
C1 |
Cl4 |
107.156 |
|
C2 |
C1 |
Cl5 |
112.449 |
|
Cl4 |
C1 |
Cl5 |
112.806 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.681 |
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C2 |
C1 |
H3 |
109.237 |
|
H3 |
C1 |
Cl4 |
106.639 |
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H3 |
C1 |
Cl5 |
108.355 |
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O6 |
C2 |
H7 |
122.561 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.