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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
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8962 |
1.0254 |
0.0000 |
|
-0.5684 |
-0.6930 |
1.0254 |
| C2 |
0.5743 |
-0.0772 |
0.0000 |
|
0.3642 |
0.4440 |
-0.0772 |
| C3 |
0.5743 |
-0.9055 |
1.2708 |
|
1.3468 |
-0.3618 |
-0.9055 |
| C4 |
0.5743 |
-0.9055 |
-1.2708 |
|
-0.6184 |
1.2499 |
-0.9055 |
| H5 |
1.4119 |
0.6166 |
0.0000 |
|
0.8954 |
1.0917 |
0.6166 |
| H6 |
1.4746 |
-1.5239 |
1.3012 |
|
1.9412 |
0.3150 |
-1.5239 |
| H7 |
1.4746 |
-1.5239 |
-1.3012 |
|
-0.0709 |
1.9653 |
-1.5239 |
| H8 |
0.5631 |
-0.2723 |
2.1560 |
|
2.0242 |
-0.9319 |
-0.2723 |
| H9 |
0.5631 |
-0.2723 |
-2.1560 |
|
-1.3099 |
1.8027 |
-0.2723 |
| H10 |
-0.2944 |
-1.5632 |
1.3055 |
|
0.8228 |
-1.0555 |
-1.5632 |
| H11 |
-0.2944 |
-1.5632 |
-1.3055 |
|
-1.1961 |
0.6003 |
-1.5632 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8380 |
2.7397 |
2.7397 |
2.3441 |
3.7166 |
3.7166 |
2.9090 |
2.9090 |
2.9610 |
2.9610 |
| C2 |
1.8380 |
|
1.5169 |
1.5169 |
1.0876 |
2.1440 |
2.1440 |
2.1649 |
2.1649 |
2.1604 |
2.1604 |
| C3 |
2.7397 |
1.5169 |
| 2.5416 |
2.1525 |
1.0927 |
2.7943 |
1.0885 |
3.4849 |
1.0901 |
2.7973 |
| C4 |
2.7397 |
1.5169 |
2.5416 |
| 2.1525 |
2.7943 |
1.0927 |
3.4849 |
1.0885 |
2.7973 |
1.0901 |
| H5 |
2.3441 |
1.0876 |
2.1525 |
2.1525 |
| 2.5057 |
2.5057 |
2.4818 |
2.4818 |
3.0606 |
3.0606 |
| H6 |
3.7166 |
2.1440 |
1.0927 |
2.7943 |
2.5057 |
| 2.6024 |
1.7686 |
3.7881 |
1.7694 |
3.1505 |
| H7 |
3.7166 |
2.1440 |
2.7943 |
1.0927 |
2.5057 |
2.6024 |
| 3.7881 |
1.7686 |
3.1505 |
1.7694 |
| H8 |
2.9090 |
2.1649 |
1.0885 |
3.4849 |
2.4818 |
1.7686 |
3.7881 |
| 4.3121 |
1.7678 |
3.7927 |
| H9 |
2.9090 |
2.1649 |
3.4849 |
1.0885 |
2.4818 |
3.7881 |
1.7686 |
4.3121 |
| 3.7927 |
1.7678 |
| H10 |
2.9610 |
2.1604 |
1.0901 |
2.7973 |
3.0606 |
1.7694 |
3.1505 |
1.7678 |
3.7927 |
| 2.6111 |
| H11 |
2.9610 |
2.1604 |
2.7973 |
1.0901 |
3.0606 |
3.1505 |
1.7694 |
3.7927 |
1.7678 |
2.6111 |
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Maximum atom distance is 4.3121Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.122 |
|
Cl1 |
C2 |
C4 |
109.122 |
|
C3 |
C2 |
C4 |
113.804 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.712 |
|
C2 |
C3 |
H6 |
109.410 |
|
C2 |
C3 |
H8 |
111.325 |
|
C2 |
C3 |
H10 |
110.864 |
|
C2 |
C4 |
H7 |
109.410 |
|
C2 |
C4 |
H9 |
111.325 |
|
C2 |
C4 |
H11 |
110.864 |
|
C3 |
C2 |
H5 |
110.384 |
|
C4 |
C2 |
H5 |
110.384 |
|
H6 |
C3 |
H8 |
108.364 |
|
H6 |
C3 |
H10 |
108.319 |
|
H7 |
C4 |
H9 |
108.364 |
|
H7 |
C4 |
H11 |
108.319 |
|
H8 |
C3 |
H10 |
108.474 |
|
H9 |
C4 |
H11 |
108.474 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.