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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
B3LYP/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8935 |
1.0254 |
0.0000 |
|
-0.5673 |
-0.6902 |
1.0254 |
| C2 |
0.5724 |
-0.0765 |
0.0000 |
|
0.3634 |
0.4422 |
-0.0765 |
| C3 |
0.5724 |
-0.9057 |
1.2703 |
|
1.3448 |
-0.3645 |
-0.9057 |
| C4 |
0.5724 |
-0.9057 |
-1.2703 |
|
-0.6179 |
1.2488 |
-0.9057 |
| H5 |
1.4113 |
0.6151 |
0.0000 |
|
0.8961 |
1.0902 |
0.6151 |
| H6 |
1.4716 |
-1.5244 |
1.2995 |
|
1.9384 |
0.3117 |
-1.5244 |
| H7 |
1.4716 |
-1.5244 |
-1.2995 |
|
-0.0695 |
1.9620 |
-1.5244 |
| H8 |
0.5623 |
-0.2735 |
2.1556 |
|
2.0223 |
-0.9344 |
-0.2735 |
| H9 |
0.5623 |
-0.2735 |
-2.1556 |
|
-1.3081 |
1.8032 |
-0.2735 |
| H10 |
-0.2963 |
-1.5622 |
1.3049 |
|
0.8199 |
-1.0575 |
-1.5622 |
| H11 |
-0.2963 |
-1.5622 |
-1.3049 |
|
-1.1962 |
0.5997 |
-1.5622 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8338 |
2.7371 |
2.7371 |
2.3410 |
3.7127 |
3.7127 |
2.9074 |
2.9074 |
2.9590 |
2.9590 |
| C2 |
1.8338 |
|
1.5170 |
1.5170 |
1.0872 |
2.1433 |
2.1433 |
2.1646 |
2.1646 |
2.1598 |
2.1598 |
| C3 |
2.7371 |
1.5170 |
| 2.5406 |
2.1518 |
1.0919 |
2.7920 |
1.0878 |
3.4837 |
1.0894 |
2.7960 |
| C4 |
2.7371 |
1.5170 |
2.5406 |
| 2.1518 |
2.7920 |
1.0919 |
3.4837 |
1.0878 |
2.7960 |
1.0894 |
| H5 |
2.3410 |
1.0872 |
2.1518 |
2.1518 |
| 2.5039 |
2.5039 |
2.4813 |
2.4813 |
3.0593 |
3.0593 |
| H6 |
3.7127 |
2.1433 |
1.0919 |
2.7920 |
2.5039 |
| 2.5991 |
1.7675 |
3.7854 |
1.7683 |
3.1480 |
| H7 |
3.7127 |
2.1433 |
2.7920 |
1.0919 |
2.5039 |
2.5991 |
| 3.7854 |
1.7675 |
3.1480 |
1.7683 |
| H8 |
2.9074 |
2.1646 |
1.0878 |
3.4837 |
2.4813 |
1.7675 |
3.7854 |
| 4.3111 |
1.7668 |
3.7912 |
| H9 |
2.9074 |
2.1646 |
3.4837 |
1.0878 |
2.4813 |
3.7854 |
1.7675 |
4.3111 |
| 3.7912 |
1.7668 |
| H10 |
2.9590 |
2.1598 |
1.0894 |
2.7960 |
3.0593 |
1.7683 |
3.1480 |
1.7668 |
3.7912 |
| 2.6098 |
| H11 |
2.9590 |
2.1598 |
2.7960 |
1.0894 |
3.0593 |
3.1480 |
1.7683 |
3.7912 |
1.7668 |
2.6098 |
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Maximum atom distance is 4.3111Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.174 |
|
Cl1 |
C2 |
C4 |
109.174 |
|
C3 |
C2 |
C4 |
113.734 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.678 |
|
C2 |
C3 |
H6 |
109.397 |
|
C2 |
C3 |
H8 |
111.336 |
|
C2 |
C3 |
H10 |
110.855 |
|
C2 |
C4 |
H7 |
109.397 |
|
C2 |
C4 |
H9 |
111.336 |
|
C2 |
C4 |
H11 |
110.855 |
|
C3 |
C2 |
H5 |
110.347 |
|
C4 |
C2 |
H5 |
110.347 |
|
H6 |
C3 |
H8 |
108.366 |
|
H6 |
C3 |
H10 |
108.322 |
|
H7 |
C4 |
H9 |
108.366 |
|
H7 |
C4 |
H11 |
108.322 |
|
H8 |
C3 |
H10 |
108.481 |
|
H9 |
C4 |
H11 |
108.481 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.