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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
MP2=FULL/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0370 |
0.0509 |
0.0000 |
|
-0.0121 |
0.0350 |
0.0509 |
C2 |
0.9181 |
-1.2179 |
0.0000 |
|
-0.2994 |
0.8679 |
-1.2179 |
O3 |
0.4899 |
-2.3384 |
0.0000 |
|
-0.1597 |
0.4631 |
-2.3384 |
Cl4 |
-1.6647 |
-0.3488 |
0.0000 |
|
0.5428 |
-1.5737 |
-0.3488 |
Cl5 |
0.4899 |
0.9589 |
1.4556 |
|
1.2163 |
0.9377 |
0.9589 |
Cl6 |
0.4899 |
0.9589 |
-1.4556 |
|
-1.5358 |
-0.0115 |
0.9589 |
H7 |
1.9930 |
-0.9639 |
0.0000 |
|
-0.6498 |
1.8841 |
-0.9639 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
C1 |
|
1.5447 |
2.4318 |
1.7480 |
1.7743 |
1.7743 |
2.2036 |
C2 |
1.5447 |
|
1.1995 |
2.7251 |
2.6534 |
2.6534 |
1.1045 |
O3 |
2.4318 |
1.1995 |
| 2.9327 |
3.6042 |
3.6042 |
2.0368 |
Cl4 |
1.7480 |
2.7251 |
2.9327 |
| 2.9105 |
2.9105 |
3.7090 |
Cl5 |
1.7743 |
2.6534 |
3.6042 |
2.9105 |
| 2.9112 |
2.8417 |
Cl6 |
1.7743 |
2.6534 |
3.6042 |
2.9105 |
2.9112 |
| 2.8417 |
H7 |
2.2036 |
1.1045 |
2.0368 |
3.7090 |
2.8417 |
2.8417 |
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Maximum atom distance is 3.7090Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
124.311 |
|
C2 |
C1 |
Cl4 |
111.556 |
C2 |
C1 |
Cl5 |
105.947 |
|
C2 |
C1 |
Cl6 |
105.947 |
Cl4 |
C1 |
Cl5 |
111.437 |
|
Cl4 |
C1 |
Cl6 |
111.437 |
Cl5 |
C1 |
Cl6 |
110.244 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.481 |
|
O3 |
C2 |
H7 |
124.208 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.