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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 CH3CCl2CH3 (Propane, 2,2-dichloro-)
1A1 C2V
1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3372 |
|
0.0000 |
0.3372 |
0.0000 |
| Cl2 |
1.4524 |
0.0000 |
-0.7168 |
|
1.4524 |
-0.7168 |
0.0000 |
| Cl3 |
-1.4524 |
0.0000 |
-0.7168 |
|
-1.4524 |
-0.7168 |
0.0000 |
| C4 |
0.0000 |
1.2665 |
1.1723 |
|
0.0000 |
1.1723 |
1.2665 |
| C5 |
0.0000 |
-1.2665 |
1.1723 |
|
0.0000 |
1.1723 |
-1.2665 |
| H6 |
0.0000 |
2.1418 |
0.5410 |
|
0.0000 |
0.5410 |
2.1418 |
| H7 |
0.0000 |
-2.1418 |
0.5410 |
|
0.0000 |
0.5410 |
-2.1418 |
| H8 |
-0.8816 |
1.2841 |
1.7993 |
|
-0.8816 |
1.7993 |
1.2841 |
| H9 |
0.8816 |
1.2841 |
1.7993 |
|
0.8816 |
1.7993 |
1.2841 |
| H10 |
0.8816 |
-1.2841 |
1.7993 |
|
0.8816 |
1.7993 |
-1.2841 |
| H11 |
-0.8816 |
-1.2841 |
1.7993 |
|
-0.8816 |
1.7993 |
-1.2841 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.7945 |
1.7945 |
1.5170 |
1.5170 |
2.1515 |
2.1515 |
2.1363 |
2.1363 |
2.1363 |
2.1363 |
| Cl2 |
1.7945 |
| 2.9047 |
2.6985 |
2.6985 |
2.8773 |
2.8773 |
3.6643 |
2.8819 |
2.8819 |
3.6643 |
| Cl3 |
1.7945 |
2.9047 |
| 2.6985 |
2.6985 |
2.8773 |
2.8773 |
2.8819 |
3.6643 |
3.6643 |
2.8819 |
| C4 |
1.5170 |
2.6985 |
2.6985 |
| 2.5330 |
1.0793 |
3.4663 |
1.0820 |
1.0820 |
2.7705 |
2.7705 |
| C5 |
1.5170 |
2.6985 |
2.6985 |
2.5330 |
| 3.4663 |
1.0793 |
2.7705 |
2.7705 |
1.0820 |
1.0820 |
| H6 |
2.1515 |
2.8773 |
2.8773 |
1.0793 |
3.4663 |
| 4.2836 |
1.7596 |
1.7596 |
3.7546 |
3.7546 |
| H7 |
2.1515 |
2.8773 |
2.8773 |
3.4663 |
1.0793 |
4.2836 |
| 3.7546 |
3.7546 |
1.7596 |
1.7596 |
| H8 |
2.1363 |
3.6643 |
2.8819 |
1.0820 |
2.7705 |
1.7596 |
3.7546 |
| 1.7632 |
3.1152 |
2.5682 |
| H9 |
2.1363 |
2.8819 |
3.6643 |
1.0820 |
2.7705 |
1.7596 |
3.7546 |
1.7632 |
| 2.5682 |
3.1152 |
| H10 |
2.1363 |
2.8819 |
3.6643 |
2.7705 |
1.0820 |
3.7546 |
1.7596 |
3.1152 |
2.5682 |
| 1.7632 |
| H11 |
2.1363 |
3.6643 |
2.8819 |
2.7705 |
1.0820 |
3.7546 |
1.7596 |
2.5682 |
3.1152 |
1.7632 |
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Maximum atom distance is 4.2836Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.061 |
|
Cl2 |
C1 |
C4 |
108.864 |
|
Cl2 |
C1 |
C5 |
108.864 |
|
Cl3 |
C1 |
C4 |
108.864 |
|
Cl3 |
C1 |
C5 |
108.864 |
|
C4 |
C1 |
C5 |
113.200 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.796 |
|
C1 |
C4 |
H8 |
109.425 |
|
C1 |
C4 |
H9 |
109.425 |
|
C1 |
C5 |
H7 |
110.796 |
|
C1 |
C5 |
H10 |
109.425 |
|
C1 |
C5 |
H11 |
109.425 |
|
H6 |
C4 |
H8 |
109.015 |
|
H6 |
C4 |
H9 |
109.015 |
|
H7 |
C5 |
H10 |
109.015 |
|
H7 |
C5 |
H11 |
109.015 |
|
H8 |
C4 |
H9 |
109.139 |
|
H10 |
C5 |
H11 |
109.139 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.