|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8849 |
1.0206 |
0.0000 |
|
1.3500 |
0.0000 |
-0.0449 |
| C2 |
0.5666 |
-0.0719 |
0.0000 |
|
-0.4125 |
0.0000 |
0.3949 |
| C3 |
0.5666 |
-0.9030 |
1.2681 |
|
-1.0583 |
1.2681 |
-0.1284 |
| C4 |
0.5666 |
-0.9030 |
-1.2681 |
|
-1.0583 |
-1.2681 |
-0.1284 |
| H5 |
1.4044 |
0.6068 |
0.0000 |
|
-0.4129 |
0.0000 |
1.4731 |
| H6 |
1.4585 |
-1.5204 |
1.2917 |
|
-2.0995 |
1.2917 |
0.1758 |
| H7 |
1.4585 |
-1.5204 |
-1.2917 |
|
-2.0995 |
-1.2917 |
0.1758 |
| H8 |
0.5622 |
-0.2734 |
2.1469 |
|
-0.5664 |
2.1469 |
0.2646 |
| H9 |
0.5622 |
-0.2734 |
-2.1469 |
|
-0.5664 |
-2.1469 |
0.2646 |
| H10 |
-0.3001 |
-1.5506 |
1.3042 |
|
-1.0157 |
1.3042 |
-1.2094 |
| H11 |
-0.3001 |
-1.5506 |
-1.3042 |
|
-1.0157 |
-1.3042 |
-1.2094 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8166 |
2.7231 |
2.7231 |
2.3264 |
3.6900 |
3.6900 |
2.8944 |
2.8944 |
2.9417 |
2.9417 |
| C2 |
1.8166 |
|
1.5162 |
1.5162 |
1.0782 |
2.1359 |
2.1359 |
2.1563 |
2.1563 |
2.1537 |
2.1537 |
| C3 |
2.7231 |
1.5162 |
| 2.5362 |
2.1423 |
1.0850 |
2.7802 |
1.0810 |
3.4726 |
1.0824 |
2.7905 |
| C4 |
2.7231 |
1.5162 |
2.5362 |
| 2.1423 |
2.7802 |
1.0850 |
3.4726 |
1.0810 |
2.7905 |
1.0824 |
| H5 |
2.3264 |
1.0782 |
2.1423 |
2.1423 |
| 2.4892 |
2.4892 |
2.4684 |
2.4684 |
3.0431 |
3.0431 |
| H6 |
3.6900 |
2.1359 |
1.0850 |
2.7802 |
2.4892 |
| 2.5834 |
1.7577 |
3.7659 |
1.7589 |
3.1356 |
| H7 |
3.6900 |
2.1359 |
2.7802 |
1.0850 |
2.4892 |
2.5834 |
| 3.7659 |
1.7577 |
3.1356 |
1.7589 |
| H8 |
2.8944 |
2.1563 |
1.0810 |
3.4726 |
2.4684 |
1.7577 |
3.7659 |
| 4.2938 |
1.7563 |
3.7794 |
| H9 |
2.8944 |
2.1563 |
3.4726 |
1.0810 |
2.4684 |
3.7659 |
1.7577 |
4.2938 |
| 3.7794 |
1.7563 |
| H10 |
2.9417 |
2.1537 |
1.0824 |
2.7905 |
3.0431 |
1.7589 |
3.1356 |
1.7563 |
3.7794 |
| 2.6083 |
| H11 |
2.9417 |
2.1537 |
2.7905 |
1.0824 |
3.0431 |
3.1356 |
1.7589 |
3.7794 |
1.7563 |
2.6083 |
|
Maximum atom distance is 4.2938Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.247 |
|
Cl1 |
C2 |
C4 |
109.247 |
|
C3 |
C2 |
C4 |
113.515 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.596 |
|
C2 |
C3 |
H6 |
109.274 |
|
C2 |
C3 |
H8 |
111.137 |
|
C2 |
C3 |
H10 |
110.842 |
|
C2 |
C4 |
H7 |
109.274 |
|
C2 |
C4 |
H9 |
111.137 |
|
C2 |
C4 |
H11 |
110.842 |
|
C3 |
C2 |
H5 |
110.183 |
|
C4 |
C2 |
H5 |
110.183 |
|
H6 |
C3 |
H8 |
108.485 |
|
H6 |
C3 |
H10 |
108.484 |
|
H7 |
C4 |
H9 |
108.485 |
|
H7 |
C4 |
H11 |
108.484 |
|
H8 |
C3 |
H10 |
108.548 |
|
H9 |
C4 |
H11 |
108.548 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.