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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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Geometry for CHCl2CHO (dichloroacetaldehyde)
1910171554
B3PW91/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0926 |
-0.0220 |
0.5203 |
|
0.0917 |
-0.0142 |
0.5208 |
C2 |
-0.7076 |
-1.2859 |
0.1997 |
|
-0.6615 |
-1.3087 |
0.2090 |
H3 |
0.2261 |
0.0653 |
1.6063 |
|
0.2185 |
0.0873 |
1.6063 |
Cl4 |
1.7363 |
-0.2561 |
-0.1690 |
|
1.7450 |
-0.1948 |
-0.1619 |
Cl5 |
-0.6810 |
1.4543 |
-0.0581 |
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-0.7327 |
1.4283 |
-0.0729 |
O6 |
-1.7873 |
-1.2966 |
-0.3220 |
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-1.7384 |
-1.3628 |
-0.3156 |
H7 |
-0.1787 |
-2.2153 |
0.5117 |
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-0.1005 |
-2.2157 |
0.5306 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5298 |
1.0976 |
1.7977 |
1.7643 |
2.4224 |
2.2100 |
C2 |
1.5298 |
| 2.1623 |
2.6775 |
2.7524 |
1.1991 |
1.1139 |
H3 |
1.0976 |
2.1623 |
| 2.3528 |
2.3500 |
3.1026 |
2.5618 |
Cl4 |
1.7977 |
2.6775 |
2.3528 |
| 2.9633 |
3.6772 |
2.8230 |
Cl5 |
1.7643 |
2.7524 |
2.3500 |
2.9633 |
| 2.9767 |
3.7474 |
O6 |
2.4224 |
1.1991 |
3.1026 |
3.6772 |
2.9767 |
| 2.0314 |
H7 |
2.2100 |
1.1139 |
2.5618 |
2.8230 |
3.7474 |
2.0314 |
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Maximum atom distance is 3.7474Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.717 |
|
C2 |
C1 |
Cl4 |
106.877 |
C2 |
C1 |
Cl5 |
113.153 |
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Cl4 |
C1 |
Cl5 |
112.591 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.471 |
|
C2 |
C1 |
H3 |
109.673 |
H3 |
C1 |
Cl4 |
106.177 |
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H3 |
C1 |
Cl5 |
108.131 |
O6 |
C2 |
H7 |
122.811 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.