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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
B2PLYP=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3410 |
|
0.0000 |
0.3410 |
0.0000 |
| Cl2 |
1.4705 |
0.0000 |
-0.7188 |
|
1.4705 |
-0.7188 |
0.0000 |
| Cl3 |
-1.4705 |
0.0000 |
-0.7188 |
|
-1.4705 |
-0.7188 |
0.0000 |
| C4 |
0.0000 |
1.2704 |
1.1742 |
|
0.0000 |
1.1742 |
1.2704 |
| C5 |
0.0000 |
-1.2704 |
1.1742 |
|
0.0000 |
1.1742 |
-1.2704 |
| H6 |
0.0000 |
2.1537 |
0.5356 |
|
0.0000 |
0.5356 |
2.1537 |
| H7 |
0.0000 |
-2.1537 |
0.5356 |
|
0.0000 |
0.5356 |
-2.1537 |
| H8 |
-0.8900 |
1.2895 |
1.8076 |
|
-0.8900 |
1.8076 |
1.2895 |
| H9 |
0.8900 |
1.2895 |
1.8076 |
|
0.8900 |
1.8076 |
1.2895 |
| H10 |
0.8900 |
-1.2895 |
1.8076 |
|
0.8900 |
1.8076 |
-1.2895 |
| H11 |
-0.8900 |
-1.2895 |
1.8076 |
|
-0.8900 |
1.8076 |
-1.2895 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8126 |
1.8126 |
1.5193 |
1.5193 |
2.1625 |
2.1625 |
2.1461 |
2.1461 |
2.1461 |
2.1461 |
| Cl2 |
1.8126 |
| 2.9409 |
2.7129 |
2.7129 |
2.8938 |
2.8938 |
3.6901 |
2.8952 |
2.8952 |
3.6901 |
| Cl3 |
1.8126 |
2.9409 |
| 2.7129 |
2.7129 |
2.8938 |
2.8938 |
2.8952 |
3.6901 |
3.6901 |
2.8952 |
| C4 |
1.5193 |
2.7129 |
2.7129 |
| 2.5408 |
1.0900 |
3.4832 |
1.0925 |
1.0925 |
2.7832 |
2.7832 |
| C5 |
1.5193 |
2.7129 |
2.7129 |
2.5408 |
| 3.4832 |
1.0900 |
2.7832 |
2.7832 |
1.0925 |
1.0925 |
| H6 |
2.1625 |
2.8938 |
2.8938 |
1.0900 |
3.4832 |
| 4.3074 |
1.7767 |
1.7767 |
3.7770 |
3.7770 |
| H7 |
2.1625 |
2.8938 |
2.8938 |
3.4832 |
1.0900 |
4.3074 |
| 3.7770 |
3.7770 |
1.7767 |
1.7767 |
| H8 |
2.1461 |
3.6901 |
2.8952 |
1.0925 |
2.7832 |
1.7767 |
3.7770 |
| 1.7799 |
3.1336 |
2.5790 |
| H9 |
2.1461 |
2.8952 |
3.6901 |
1.0925 |
2.7832 |
1.7767 |
3.7770 |
1.7799 |
| 2.5790 |
3.1336 |
| H10 |
2.1461 |
2.8952 |
3.6901 |
2.7832 |
1.0925 |
3.7770 |
1.7767 |
3.1336 |
2.5790 |
| 1.7799 |
| H11 |
2.1461 |
3.6901 |
2.8952 |
2.7832 |
1.0925 |
3.7770 |
1.7767 |
2.5790 |
3.1336 |
1.7799 |
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Maximum atom distance is 4.3074Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.437 |
|
Cl2 |
C1 |
C4 |
108.703 |
|
Cl2 |
C1 |
C5 |
108.703 |
|
Cl3 |
C1 |
C4 |
108.703 |
|
Cl3 |
C1 |
C5 |
108.703 |
|
C4 |
C1 |
C5 |
113.481 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.873 |
|
C1 |
C4 |
H8 |
109.425 |
|
C1 |
C4 |
H9 |
109.425 |
|
C1 |
C5 |
H7 |
110.873 |
|
C1 |
C5 |
H10 |
109.425 |
|
C1 |
C5 |
H11 |
109.425 |
|
H6 |
C4 |
H8 |
108.995 |
|
H6 |
C4 |
H9 |
108.995 |
|
H7 |
C5 |
H10 |
108.995 |
|
H7 |
C5 |
H11 |
108.995 |
|
H8 |
C4 |
H9 |
109.101 |
|
H10 |
C5 |
H11 |
109.101 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.