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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
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8855 |
1.0216 |
0.0000 |
|
1.3512 |
0.0000 |
-0.0450 |
| C2 |
0.5669 |
-0.0705 |
0.0000 |
|
-0.4117 |
0.0000 |
0.3961 |
| C3 |
0.5669 |
-0.9037 |
1.2649 |
|
-1.0590 |
1.2649 |
-0.1283 |
| C4 |
0.5669 |
-0.9037 |
-1.2649 |
|
-1.0590 |
-1.2649 |
-0.1283 |
| H5 |
1.4122 |
0.6137 |
0.0000 |
|
-0.4121 |
0.0000 |
1.4837 |
| H6 |
1.4643 |
-1.5249 |
1.2882 |
|
-2.1066 |
1.2882 |
0.1780 |
| H7 |
1.4643 |
-1.5249 |
-1.2882 |
|
-2.1066 |
-1.2882 |
0.1780 |
| H8 |
0.5589 |
-0.2746 |
2.1527 |
|
-0.5652 |
2.1527 |
0.2614 |
| H9 |
0.5589 |
-0.2746 |
-2.1527 |
|
-0.5652 |
-2.1527 |
0.2614 |
| H10 |
-0.3048 |
-1.5572 |
1.2943 |
|
-1.0182 |
1.2943 |
-1.2171 |
| H11 |
-0.3048 |
-1.5572 |
-1.2943 |
|
-1.0182 |
-1.2943 |
-1.2171 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8172 |
2.7232 |
2.7232 |
2.3337 |
3.6967 |
3.6967 |
2.8984 |
2.8984 |
2.9433 |
2.9433 |
| C2 |
1.8172 |
|
1.5146 |
1.5146 |
1.0876 |
2.1401 |
2.1401 |
2.1624 |
2.1624 |
2.1553 |
2.1553 |
| C3 |
2.7232 |
1.5146 |
| 2.5297 |
2.1487 |
1.0917 |
2.7766 |
1.0881 |
3.4750 |
1.0900 |
2.7814 |
| C4 |
2.7232 |
1.5146 |
2.5297 |
| 2.1487 |
2.7766 |
1.0917 |
3.4750 |
1.0881 |
2.7814 |
1.0900 |
| H5 |
2.3337 |
1.0876 |
2.1487 |
2.1487 |
| 2.4972 |
2.4972 |
2.4802 |
2.4802 |
3.0556 |
3.0556 |
| H6 |
3.6967 |
2.1401 |
1.0917 |
2.7766 |
2.4972 |
| 2.5764 |
1.7693 |
3.7713 |
1.7695 |
3.1305 |
| H7 |
3.6967 |
2.1401 |
2.7766 |
1.0917 |
2.4972 |
2.5764 |
| 3.7713 |
1.7693 |
3.1305 |
1.7695 |
| H8 |
2.8984 |
2.1624 |
1.0881 |
3.4750 |
2.4802 |
1.7693 |
3.7713 |
| 4.3054 |
1.7686 |
3.7780 |
| H9 |
2.8984 |
2.1624 |
3.4750 |
1.0881 |
2.4802 |
3.7713 |
1.7693 |
4.3054 |
| 3.7780 |
1.7686 |
| H10 |
2.9433 |
2.1553 |
1.0900 |
2.7814 |
3.0556 |
1.7695 |
3.1305 |
1.7686 |
3.7780 |
| 2.5886 |
| H11 |
2.9433 |
2.1553 |
2.7814 |
1.0900 |
3.0556 |
3.1305 |
1.7695 |
3.7780 |
1.7686 |
2.5886 |
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Maximum atom distance is 4.3054Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.304 |
|
Cl1 |
C2 |
C4 |
109.304 |
|
C3 |
C2 |
C4 |
113.258 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.747 |
|
C2 |
C3 |
H6 |
109.321 |
|
C2 |
C3 |
H8 |
111.311 |
|
C2 |
C3 |
H10 |
110.633 |
|
C2 |
C4 |
H7 |
109.321 |
|
C2 |
C4 |
H9 |
111.311 |
|
C2 |
C4 |
H11 |
110.633 |
|
C3 |
C2 |
H5 |
110.248 |
|
C4 |
C2 |
H5 |
110.248 |
|
H6 |
C3 |
H8 |
108.517 |
|
H6 |
C3 |
H10 |
108.400 |
|
H7 |
C4 |
H9 |
108.517 |
|
H7 |
C4 |
H11 |
108.400 |
|
H8 |
C3 |
H10 |
108.586 |
|
H9 |
C4 |
H11 |
108.586 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.