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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 (Propane, 2,2-dichloro-)
1A1 C2V
1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3547 |
|
0.0000 |
0.3547 |
0.0000 |
| Cl2 |
1.4831 |
0.0000 |
-0.7234 |
|
1.4831 |
-0.7234 |
0.0000 |
| Cl3 |
-1.4831 |
0.0000 |
-0.7234 |
|
-1.4831 |
-0.7234 |
0.0000 |
| C4 |
0.0000 |
1.2724 |
1.1786 |
|
0.0000 |
1.1786 |
1.2724 |
| C5 |
0.0000 |
-1.2724 |
1.1786 |
|
0.0000 |
1.1786 |
-1.2724 |
| H6 |
0.0000 |
2.1521 |
0.5383 |
|
0.0000 |
0.5383 |
2.1521 |
| H7 |
0.0000 |
-2.1521 |
0.5383 |
|
0.0000 |
0.5383 |
-2.1521 |
| H8 |
-0.8882 |
1.2968 |
1.8118 |
|
-0.8882 |
1.8118 |
1.2968 |
| H9 |
0.8882 |
1.2968 |
1.8118 |
|
0.8882 |
1.8118 |
1.2968 |
| H10 |
0.8882 |
-1.2968 |
1.8118 |
|
0.8882 |
1.8118 |
-1.2968 |
| H11 |
-0.8882 |
-1.2968 |
1.8118 |
|
-0.8882 |
1.8118 |
-1.2968 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8335 |
1.8335 |
1.5159 |
1.5159 |
2.1599 |
2.1599 |
2.1433 |
2.1433 |
2.1433 |
2.1433 |
| Cl2 |
1.8335 |
| 2.9662 |
2.7270 |
2.7270 |
2.9023 |
2.9023 |
3.7057 |
2.9091 |
2.9091 |
3.7057 |
| Cl3 |
1.8335 |
2.9662 |
| 2.7270 |
2.7270 |
2.9023 |
2.9023 |
2.9091 |
3.7057 |
3.7057 |
2.9091 |
| C4 |
1.5159 |
2.7270 |
2.7270 |
| 2.5449 |
1.0881 |
3.4839 |
1.0911 |
1.0911 |
2.7912 |
2.7912 |
| C5 |
1.5159 |
2.7270 |
2.7270 |
2.5449 |
| 3.4839 |
1.0881 |
2.7912 |
2.7912 |
1.0911 |
1.0911 |
| H6 |
2.1599 |
2.9023 |
2.9023 |
1.0881 |
3.4839 |
| 4.3042 |
1.7727 |
1.7727 |
3.7823 |
3.7823 |
| H7 |
2.1599 |
2.9023 |
2.9023 |
3.4839 |
1.0881 |
4.3042 |
| 3.7823 |
3.7823 |
1.7727 |
1.7727 |
| H8 |
2.1433 |
3.7057 |
2.9091 |
1.0911 |
2.7912 |
1.7727 |
3.7823 |
| 1.7765 |
3.1437 |
2.5936 |
| H9 |
2.1433 |
2.9091 |
3.7057 |
1.0911 |
2.7912 |
1.7727 |
3.7823 |
1.7765 |
| 2.5936 |
3.1437 |
| H10 |
2.1433 |
2.9091 |
3.7057 |
2.7912 |
1.0911 |
3.7823 |
1.7727 |
3.1437 |
2.5936 |
| 1.7765 |
| H11 |
2.1433 |
3.7057 |
2.9091 |
2.7912 |
1.0911 |
3.7823 |
1.7727 |
2.5936 |
3.1437 |
1.7765 |
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Maximum atom distance is 4.3042Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
107.974 |
|
Cl2 |
C1 |
C4 |
108.638 |
|
Cl2 |
C1 |
C5 |
108.638 |
|
Cl3 |
C1 |
C4 |
108.638 |
|
Cl3 |
C1 |
C5 |
108.638 |
|
C4 |
C1 |
C5 |
114.152 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.025 |
|
C1 |
C4 |
H8 |
109.522 |
|
C1 |
C4 |
H9 |
109.522 |
|
C1 |
C5 |
H7 |
111.025 |
|
C1 |
C5 |
H10 |
109.522 |
|
C1 |
C5 |
H11 |
109.522 |
|
H6 |
C4 |
H8 |
108.872 |
|
H6 |
C4 |
H9 |
108.872 |
|
H7 |
C5 |
H10 |
108.872 |
|
H7 |
C5 |
H11 |
108.872 |
|
H8 |
C4 |
H9 |
108.994 |
|
H10 |
C5 |
H11 |
108.994 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.