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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
B2PLYP/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0985 |
-0.0257 |
0.5225 |
|
-0.0991 |
-0.0253 |
0.5224 |
| C2 |
-0.7054 |
-1.2921 |
0.1954 |
|
0.7479 |
-1.2661 |
0.2066 |
| H3 |
0.2309 |
0.0621 |
1.6095 |
|
-0.2375 |
0.0657 |
1.6084 |
| Cl4 |
1.7482 |
-0.2467 |
-0.1693 |
|
-1.7384 |
-0.3066 |
-0.1722 |
| Cl5 |
-0.6943 |
1.4491 |
-0.0578 |
|
0.6453 |
1.4712 |
-0.0663 |
| O6 |
-1.7928 |
-1.2970 |
-0.3193 |
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1.8363 |
-1.2381 |
-0.3051 |
| H7 |
-0.1647 |
-2.2201 |
0.4976 |
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0.2379 |
-2.2097 |
0.5140 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5352 |
1.0985 |
1.8025 |
1.7721 |
2.4294 |
2.2102 |
| C2 |
1.5352 |
| 2.1702 |
2.6918 |
2.7528 |
1.2031 |
1.1157 |
| H3 |
1.0985 |
2.1702 |
| 2.3584 |
2.3579 |
3.1084 |
2.5693 |
| Cl4 |
1.8025 |
2.6918 |
2.3584 |
| 2.9756 |
3.6965 |
2.8282 |
| Cl5 |
1.7721 |
2.7528 |
2.3579 |
2.9756 |
| 2.9691 |
3.7485 |
| O6 |
2.4294 |
1.2031 |
3.1084 |
3.6965 |
2.9691 |
| 2.0420 |
| H7 |
2.2102 |
1.1157 |
2.5693 |
2.8282 |
3.7485 |
2.0420 |
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Maximum atom distance is 3.7485Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.600 |
|
C2 |
C1 |
Cl4 |
107.239 |
|
C2 |
C1 |
Cl5 |
112.483 |
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Cl4 |
C1 |
Cl5 |
112.693 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.004 |
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C2 |
C1 |
H3 |
109.867 |
|
H3 |
C1 |
Cl4 |
106.221 |
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H3 |
C1 |
Cl5 |
108.144 |
|
O6 |
C2 |
H7 |
123.395 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.