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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 CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-0.8953 |
1.0251 |
0.0000 |
| C2 |
0.5735 |
-0.0743 |
0.0000 |
| C3 |
0.5735 |
-0.9061 |
1.2740 |
| C4 |
0.5735 |
-0.9061 |
-1.2740 |
| H5 |
1.4159 |
0.6205 |
0.0000 |
| H6 |
1.4770 |
-1.5263 |
1.3032 |
| H7 |
1.4770 |
-1.5263 |
-1.3032 |
| H8 |
0.5618 |
-0.2714 |
2.1627 |
| H9 |
0.5618 |
-0.2714 |
-2.1627 |
| H10 |
-0.2979 |
-1.5663 |
1.3078 |
| H11 |
-0.2979 |
-1.5663 |
-1.3078 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8347 |
2.7404 |
2.7404 |
2.3463 |
3.7196 |
3.7196 |
2.9122 |
2.9122 |
2.9635 |
2.9635 |
| C2 |
1.8347 |
|
1.5215 |
1.5215 |
1.0919 |
2.1501 |
2.1501 |
2.1717 |
2.1717 |
2.1669 |
2.1669 |
| C3 |
2.7404 |
1.5215 |
| 2.5480 |
2.1595 |
1.0963 |
2.8005 |
1.0921 |
3.4948 |
1.0937 |
2.8037 |
| C4 |
2.7404 |
1.5215 |
2.5480 |
| 2.1595 |
2.8005 |
1.0963 |
3.4948 |
1.0921 |
2.8037 |
1.0937 |
| H5 |
2.3463 |
1.0919 |
2.1595 |
2.1595 |
| 2.5122 |
2.5122 |
2.4904 |
2.4904 |
3.0707 |
3.0707 |
| H6 |
3.7196 |
2.1501 |
1.0963 |
2.8005 |
2.5122 |
| 2.6064 |
1.7751 |
3.7980 |
1.7753 |
3.1574 |
| H7 |
3.7196 |
2.1501 |
2.8005 |
1.0963 |
2.5122 |
2.6064 |
| 3.7980 |
1.7751 |
3.1574 |
1.7753 |
| H8 |
2.9122 |
2.1717 |
1.0921 |
3.4948 |
2.4904 |
1.7751 |
3.7980 |
| 4.3253 |
1.7739 |
3.8026 |
| H9 |
2.9122 |
2.1717 |
3.4948 |
1.0921 |
2.4904 |
3.7980 |
1.7751 |
4.3253 |
| 3.8026 |
1.7739 |
| H10 |
2.9635 |
2.1669 |
1.0937 |
2.8037 |
3.0707 |
1.7753 |
3.1574 |
1.7739 |
3.8026 |
| 2.6155 |
| H11 |
2.9635 |
2.1669 |
2.8037 |
1.0937 |
3.0707 |
3.1574 |
1.7753 |
3.8026 |
1.7739 |
2.6155 |
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Maximum atom distance is 4.3253Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.