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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
BLYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3578 |
|
0.0000 |
0.3578 |
0.0000 |
| Cl2 |
1.5372 |
0.0000 |
-0.7422 |
|
1.5372 |
-0.7422 |
0.0000 |
| Cl3 |
-1.5372 |
0.0000 |
-0.7422 |
|
-1.5372 |
-0.7422 |
0.0000 |
| C4 |
0.0000 |
1.3196 |
1.2137 |
|
0.0000 |
1.2137 |
1.3196 |
| C5 |
0.0000 |
-1.3196 |
1.2137 |
|
0.0000 |
1.2137 |
-1.3196 |
| H6 |
0.0000 |
2.2079 |
0.5516 |
|
0.0000 |
0.5516 |
2.2079 |
| H7 |
0.0000 |
-2.2079 |
0.5516 |
|
0.0000 |
0.5516 |
-2.2079 |
| H8 |
-0.9053 |
1.3394 |
1.8552 |
|
-0.9053 |
1.8552 |
1.3394 |
| H9 |
0.9053 |
1.3394 |
1.8552 |
|
0.9053 |
1.8552 |
1.3394 |
| H10 |
0.9053 |
-1.3394 |
1.8552 |
|
0.9053 |
1.8552 |
-1.3394 |
| H11 |
-0.9053 |
-1.3394 |
1.8552 |
|
-0.9053 |
1.8552 |
-1.3394 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8902 |
1.8902 |
1.5729 |
1.5729 |
2.2164 |
2.2164 |
2.2036 |
2.2036 |
2.2036 |
2.2036 |
| Cl2 |
1.8902 |
| 3.0745 |
2.8160 |
2.8160 |
2.9852 |
2.9852 |
3.8087 |
2.9900 |
2.9900 |
3.8087 |
| Cl3 |
1.8902 |
3.0745 |
| 2.8160 |
2.8160 |
2.9852 |
2.9852 |
2.9900 |
3.8087 |
3.8087 |
2.9900 |
| C4 |
1.5729 |
2.8160 |
2.8160 |
| 2.6392 |
1.1079 |
3.5891 |
1.1097 |
1.1097 |
2.8812 |
2.8812 |
| C5 |
1.5729 |
2.8160 |
2.8160 |
2.6392 |
| 3.5891 |
1.1079 |
2.8812 |
2.8812 |
1.1097 |
1.1097 |
| H6 |
2.2164 |
2.9852 |
2.9852 |
1.1079 |
3.5891 |
| 4.4158 |
1.8092 |
1.8092 |
3.8862 |
3.8862 |
| H7 |
2.2164 |
2.9852 |
2.9852 |
3.5891 |
1.1079 |
4.4158 |
| 3.8862 |
3.8862 |
1.8092 |
1.8092 |
| H8 |
2.2036 |
3.8087 |
2.9900 |
1.1097 |
2.8812 |
1.8092 |
3.8862 |
| 1.8106 |
3.2334 |
2.6789 |
| H9 |
2.2036 |
2.9900 |
3.8087 |
1.1097 |
2.8812 |
1.8092 |
3.8862 |
1.8106 |
| 2.6789 |
3.2334 |
| H10 |
2.2036 |
2.9900 |
3.8087 |
2.8812 |
1.1097 |
3.8862 |
1.8092 |
3.2334 |
2.6789 |
| 1.8106 |
| H11 |
2.2036 |
3.8087 |
2.9900 |
2.8812 |
1.1097 |
3.8862 |
1.8092 |
2.6789 |
3.2334 |
1.8106 |
|
Maximum atom distance is 4.4158Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.830 |
|
Cl2 |
C1 |
C4 |
108.461 |
|
Cl2 |
C1 |
C5 |
108.461 |
|
Cl3 |
C1 |
C4 |
108.461 |
|
Cl3 |
C1 |
C5 |
108.461 |
|
C4 |
C1 |
C5 |
114.063 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.331 |
|
C1 |
C4 |
H8 |
109.243 |
|
C1 |
C4 |
H9 |
109.243 |
|
C1 |
C5 |
H7 |
110.331 |
|
C1 |
C5 |
H10 |
109.243 |
|
C1 |
C5 |
H11 |
109.243 |
|
H6 |
C4 |
H8 |
109.338 |
|
H6 |
C4 |
H9 |
109.338 |
|
H7 |
C5 |
H10 |
109.338 |
|
H7 |
C5 |
H11 |
109.338 |
|
H8 |
C4 |
H9 |
109.330 |
|
H10 |
C5 |
H11 |
109.330 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.