|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CCl3CHO (trichloroacetaldehyde)
1A' CS
1910171554
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H INChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0391 |
0.0397 |
0.0000 |
|
-0.0155 |
0.0358 |
0.0397 |
| C2 |
0.9362 |
-1.2433 |
0.0000 |
|
-0.3727 |
0.8588 |
-1.2433 |
| O3 |
0.5013 |
-2.3666 |
0.0000 |
|
-0.1996 |
0.4599 |
-2.3666 |
| Cl4 |
-1.7014 |
-0.3492 |
0.0000 |
|
0.6773 |
-1.5608 |
-0.3492 |
| Cl5 |
0.5013 |
0.9731 |
1.4866 |
|
1.1641 |
1.0517 |
0.9731 |
| Cl6 |
0.5013 |
0.9731 |
-1.4866 |
|
-1.5633 |
-0.1319 |
0.9731 |
| H7 |
2.0161 |
-0.9938 |
0.0000 |
|
-0.8026 |
1.8494 |
-0.9938 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5656 |
2.4503 |
1.7834 |
1.8151 |
1.8151 |
2.2309 |
| C2 |
1.5656 |
|
1.2045 |
2.7851 |
2.7040 |
2.7040 |
1.1083 |
| O3 |
2.4503 |
1.2045 |
| 2.9869 |
3.6556 |
3.6556 |
2.0442 |
| Cl4 |
1.7834 |
2.7851 |
2.9869 |
| 2.9682 |
2.9682 |
3.7729 |
| Cl5 |
1.8151 |
2.7040 |
3.6556 |
2.9682 |
| 2.9731 |
2.8936 |
| Cl6 |
1.8151 |
2.7040 |
3.6556 |
2.9682 |
2.9731 |
| 2.8936 |
| H7 |
2.2309 |
1.1083 |
2.0442 |
3.7729 |
2.8936 |
2.8936 |
|
Maximum atom distance is 3.7729Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.872 |
|
C2 |
C1 |
Cl4 |
112.366 |
|
C2 |
C1 |
Cl5 |
105.989 |
|
C2 |
C1 |
Cl6 |
105.989 |
|
Cl4 |
C1 |
Cl5 |
111.143 |
|
Cl4 |
C1 |
Cl6 |
111.143 |
|
Cl5 |
C1 |
Cl6 |
109.966 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.951 |
|
O3 |
C2 |
H7 |
124.177 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.