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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)/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1003 |
-0.0181 |
0.5261 |
|
-0.0953 |
0.0179 |
-0.5270 |
| C2 |
-0.7053 |
-1.2803 |
0.2029 |
|
0.7038 |
1.2822 |
-0.1960 |
| H3 |
0.2320 |
0.0672 |
1.6027 |
|
-0.2163 |
-0.0676 |
-1.6048 |
| Cl4 |
1.7275 |
-0.2579 |
-0.1710 |
|
-1.7297 |
0.2533 |
0.1543 |
| Cl5 |
-0.6757 |
1.4460 |
-0.0585 |
|
0.6790 |
-1.4442 |
0.0649 |
| O6 |
-1.7871 |
-1.2837 |
-0.3228 |
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1.7805 |
1.2884 |
0.3402 |
| H7 |
-0.1852 |
-2.2048 |
0.5073 |
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0.1842 |
2.2053 |
-0.5053 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5319 |
1.0880 |
1.7864 |
1.7571 |
2.4258 |
2.2053 |
| C2 |
1.5319 |
| 2.1572 |
2.6653 |
2.7389 |
1.2028 |
1.1036 |
| H3 |
1.0880 |
2.1572 |
| 2.3427 |
2.3419 |
3.0998 |
2.5565 |
| Cl4 |
1.7864 |
2.6653 |
2.3427 |
| 2.9481 |
3.6644 |
2.8123 |
| Cl5 |
1.7571 |
2.7389 |
2.3419 |
2.9481 |
| 2.9591 |
3.7268 |
| O6 |
2.4258 |
1.2028 |
3.0998 |
3.6644 |
2.9591 |
| 2.0258 |
| H7 |
2.2053 |
1.1036 |
2.5565 |
2.8123 |
3.7268 |
2.0258 |
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Maximum atom distance is 3.7268Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.579 |
|
C2 |
C1 |
Cl4 |
106.626 |
|
C2 |
C1 |
Cl5 |
112.588 |
|
Cl4 |
C1 |
Cl5 |
112.600 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.594 |
|
C2 |
C1 |
H3 |
109.697 |
|
H3 |
C1 |
Cl4 |
106.642 |
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H3 |
C1 |
Cl5 |
108.502 |
|
O6 |
C2 |
H7 |
122.827 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.