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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
B2PLYP=FULLultrafine/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3435 |
|
0.0000 |
0.3435 |
0.0000 |
| Cl2 |
1.4697 |
0.0000 |
-0.7182 |
|
1.4697 |
-0.7182 |
0.0000 |
| Cl3 |
-1.4697 |
0.0000 |
-0.7182 |
|
-1.4697 |
-0.7182 |
0.0000 |
| C4 |
0.0000 |
1.2703 |
1.1728 |
|
0.0000 |
1.1728 |
1.2703 |
| C5 |
0.0000 |
-1.2703 |
1.1728 |
|
0.0000 |
1.1728 |
-1.2703 |
| H6 |
0.0000 |
2.1505 |
0.5323 |
|
0.0000 |
0.5323 |
2.1505 |
| H7 |
0.0000 |
-2.1505 |
0.5323 |
|
0.0000 |
0.5323 |
-2.1505 |
| H8 |
-0.8896 |
1.2910 |
1.8044 |
|
-0.8896 |
1.8044 |
1.2910 |
| H9 |
0.8896 |
1.2910 |
1.8044 |
|
0.8896 |
1.8044 |
1.2910 |
| H10 |
0.8896 |
-1.2910 |
1.8044 |
|
0.8896 |
1.8044 |
-1.2910 |
| H11 |
-0.8896 |
-1.2910 |
1.8044 |
|
-0.8896 |
1.8044 |
-1.2910 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8131 |
1.8131 |
1.5170 |
1.5170 |
2.1588 |
2.1588 |
2.1429 |
2.1429 |
2.1429 |
2.1429 |
| Cl2 |
1.8131 |
| 2.9394 |
2.7110 |
2.7110 |
2.8893 |
2.8893 |
3.6873 |
2.8925 |
2.8925 |
3.6873 |
| Cl3 |
1.8131 |
2.9394 |
| 2.7110 |
2.7110 |
2.8893 |
2.8893 |
2.8925 |
3.6873 |
3.6873 |
2.8925 |
| C4 |
1.5170 |
2.7110 |
2.7110 |
| 2.5406 |
1.0886 |
3.4803 |
1.0912 |
1.0912 |
2.7840 |
2.7840 |
| C5 |
1.5170 |
2.7110 |
2.7110 |
2.5406 |
| 3.4803 |
1.0886 |
2.7840 |
2.7840 |
1.0912 |
1.0912 |
| H6 |
2.1588 |
2.8893 |
2.8893 |
1.0886 |
3.4803 |
| 4.3010 |
1.7744 |
1.7744 |
3.7754 |
3.7754 |
| H7 |
2.1588 |
2.8893 |
2.8893 |
3.4803 |
1.0886 |
4.3010 |
| 3.7754 |
3.7754 |
1.7744 |
1.7744 |
| H8 |
2.1429 |
3.6873 |
2.8925 |
1.0912 |
2.7840 |
1.7744 |
3.7754 |
| 1.7792 |
3.1356 |
2.5819 |
| H9 |
2.1429 |
2.8925 |
3.6873 |
1.0912 |
2.7840 |
1.7744 |
3.7754 |
1.7792 |
| 2.5819 |
3.1356 |
| H10 |
2.1429 |
2.8925 |
3.6873 |
2.7840 |
1.0912 |
3.7754 |
1.7744 |
3.1356 |
2.5819 |
| 1.7792 |
| H11 |
2.1429 |
3.6873 |
2.8925 |
2.7840 |
1.0912 |
3.7754 |
1.7744 |
2.5819 |
3.1356 |
1.7792 |
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Maximum atom distance is 4.3010Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.311 |
|
Cl2 |
C1 |
C4 |
108.669 |
|
Cl2 |
C1 |
C5 |
108.669 |
|
Cl3 |
C1 |
C4 |
108.669 |
|
Cl3 |
C1 |
C5 |
108.669 |
|
C4 |
C1 |
C5 |
113.726 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.819 |
|
C1 |
C4 |
H8 |
109.405 |
|
C1 |
C4 |
H9 |
109.405 |
|
C1 |
C5 |
H7 |
110.819 |
|
C1 |
C5 |
H10 |
109.405 |
|
C1 |
C5 |
H11 |
109.405 |
|
H6 |
C4 |
H8 |
108.983 |
|
H6 |
C4 |
H9 |
108.983 |
|
H7 |
C5 |
H10 |
108.983 |
|
H7 |
C5 |
H11 |
108.983 |
|
H8 |
C4 |
H9 |
109.223 |
|
H10 |
C5 |
H11 |
109.223 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.