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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 CH2ClCHCl2 (1,1,2-trichloroethane)
1A C1
1910171554
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 INChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N
B3LYPultrafine/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6677 |
-0.8311 |
0.4021 |
|
-0.6766 |
-0.8214 |
0.4072 |
| C2 |
-0.4139 |
-0.0784 |
-0.3546 |
|
0.4148 |
-0.0854 |
-0.3519 |
| Cl3 |
2.3104 |
-0.3035 |
-0.0943 |
|
-2.3124 |
-0.2849 |
-0.1019 |
| H4 |
0.5684 |
-0.6713 |
1.4711 |
|
-0.5807 |
-0.6518 |
1.4750 |
| H5 |
0.5871 |
-1.8900 |
0.1766 |
|
-0.6039 |
-1.8832 |
0.1926 |
| Cl6 |
-1.9916 |
-0.8705 |
-0.0157 |
|
1.9843 |
-0.8874 |
0.0021 |
| Cl7 |
-0.4612 |
1.6533 |
0.0802 |
|
0.4748 |
1.6501 |
0.0659 |
| H8 |
-0.2581 |
-0.1307 |
-1.4253 |
|
0.2635 |
-0.1471 |
-1.4227 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5195 |
1.7953 |
1.0854 |
1.0857 |
2.6923 |
2.7478 |
2.1649 |
| C2 |
1.5195 |
| 2.7459 |
2.1562 |
2.1369 |
1.7977 |
1.7861 |
1.0833 |
| Cl3 |
1.7953 |
2.7459 |
| 2.3707 |
2.3580 |
4.3400 |
3.3972 |
2.8981 |
| H4 |
1.0854 |
2.1562 |
2.3707 |
| 1.7781 |
2.9672 |
2.8980 |
3.0601 |
| H5 |
1.0857 |
2.1369 |
2.3580 |
1.7781 |
| 2.7796 |
3.6964 |
2.5250 |
| Cl6 |
2.6923 |
1.7977 |
4.3400 |
2.9672 |
2.7796 |
| 2.9532 |
2.3535 |
| Cl7 |
2.7478 |
1.7861 |
3.3972 |
2.8980 |
3.6964 |
2.9532 |
| 2.3432 |
| H8 |
2.1649 |
1.0833 |
2.8981 |
3.0601 |
2.5250 |
2.3535 |
2.3432 |
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Maximum atom distance is 4.3400Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.215 |
|
C1 |
C2 |
Cl7 |
112.208 |
|
C2 |
C1 |
Cl3 |
111.594 |
|
Cl6 |
C2 |
Cl7 |
110.985 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.462 |
|
C2 |
C1 |
H4 |
110.627 |
|
C2 |
C1 |
H5 |
109.081 |
|
Cl3 |
C1 |
H4 |
108.224 |
|
Cl3 |
C1 |
H5 |
107.289 |
|
H4 |
C1 |
H5 |
109.962 |
|
Cl6 |
C2 |
H8 |
106.926 |
|
Cl7 |
C2 |
H8 |
106.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.