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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 CCl3CHO (trichloroacetaldehyde)
1A' CS
1910171554
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H INChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N
B3PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0365 |
0.0435 |
0.0000 |
|
-0.0132 |
0.0340 |
0.0435 |
| C2 |
0.9241 |
-1.2256 |
0.0000 |
|
-0.3354 |
0.8610 |
-1.2256 |
| O3 |
0.4939 |
-2.3430 |
0.0000 |
|
-0.1793 |
0.4602 |
-2.3430 |
| Cl4 |
-1.6770 |
-0.3460 |
0.0000 |
|
0.6087 |
-1.5626 |
-0.3460 |
| Cl5 |
0.4939 |
0.9616 |
1.4663 |
|
1.1871 |
0.9924 |
0.9616 |
| Cl6 |
0.4939 |
0.9616 |
-1.4663 |
|
-1.5456 |
-0.0720 |
0.9616 |
| H7 |
2.0016 |
-0.9766 |
0.0000 |
|
-0.7265 |
1.8651 |
-0.9766 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5486 |
2.4299 |
1.7572 |
1.7895 |
1.7895 |
2.2141 |
| C2 |
1.5486 |
|
1.1974 |
2.7458 |
2.6681 |
2.6681 |
1.1059 |
| O3 |
2.4299 |
1.1974 |
| 2.9497 |
3.6153 |
3.6153 |
2.0348 |
| Cl4 |
1.7572 |
2.7458 |
2.9497 |
| 2.9279 |
2.9279 |
3.7323 |
| Cl5 |
1.7895 |
2.6681 |
3.6153 |
2.9279 |
| 2.9327 |
2.8601 |
| Cl6 |
1.7895 |
2.6681 |
3.6153 |
2.9279 |
2.9327 |
| 2.8601 |
| H7 |
2.2141 |
1.1059 |
2.0348 |
3.7323 |
2.8601 |
2.8601 |
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Maximum atom distance is 3.7323Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.977 |
|
C2 |
C1 |
Cl4 |
112.163 |
|
C2 |
C1 |
Cl5 |
105.900 |
|
C2 |
C1 |
Cl6 |
105.900 |
|
Cl4 |
C1 |
Cl5 |
111.282 |
|
Cl4 |
C1 |
Cl6 |
111.282 |
|
Cl5 |
C1 |
Cl6 |
110.051 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.957 |
|
O3 |
C2 |
H7 |
124.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.