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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9212 |
1.0151 |
0.0000 |
|
1.3700 |
0.0000 |
-0.0453 |
| C2 |
0.5919 |
-0.0582 |
0.0000 |
|
-0.4274 |
0.0000 |
0.4136 |
| C3 |
0.5919 |
-0.9042 |
1.2764 |
|
-1.0724 |
1.2764 |
-0.1339 |
| C4 |
0.5919 |
-0.9042 |
-1.2764 |
|
-1.0724 |
-1.2764 |
-0.1339 |
| H5 |
1.4245 |
0.6476 |
0.0000 |
|
-0.4282 |
0.0000 |
1.5051 |
| H6 |
1.5031 |
-1.5145 |
1.3046 |
|
-2.1273 |
1.3046 |
0.1658 |
| H7 |
1.5031 |
-1.5145 |
-1.3046 |
|
-2.1273 |
-1.3046 |
0.1658 |
| H8 |
0.5649 |
-0.2699 |
2.1663 |
|
-0.5714 |
2.1663 |
0.2560 |
| H9 |
0.5649 |
-0.2699 |
-2.1663 |
|
-0.5714 |
-2.1663 |
0.2560 |
| H10 |
-0.2781 |
-1.5675 |
1.2881 |
|
-1.0150 |
1.2881 |
-1.2264 |
| H11 |
-0.2781 |
-1.5675 |
-1.2881 |
|
-1.0150 |
-1.2881 |
-1.2264 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8551 |
2.7572 |
2.7572 |
2.3743 |
3.7386 |
3.7386 |
2.9245 |
2.9245 |
2.9568 |
2.9568 |
| C2 |
1.8551 |
|
1.5314 |
1.5314 |
1.0915 |
2.1571 |
2.1571 |
2.1768 |
2.1768 |
2.1666 |
2.1666 |
| C3 |
2.7572 |
1.5314 |
| 2.5529 |
2.1750 |
1.0970 |
2.8043 |
1.0931 |
3.5008 |
1.0941 |
2.7881 |
| C4 |
2.7572 |
1.5314 |
2.5529 |
| 2.1750 |
2.8043 |
1.0970 |
3.5008 |
1.0931 |
2.7881 |
1.0941 |
| H5 |
2.3743 |
1.0915 |
2.1750 |
2.1750 |
| 2.5264 |
2.5264 |
2.5047 |
2.5047 |
3.0765 |
3.0765 |
| H6 |
3.7386 |
2.1571 |
1.0970 |
2.8043 |
2.5264 |
| 2.6092 |
1.7809 |
3.8047 |
1.7821 |
3.1460 |
| H7 |
3.7386 |
2.1571 |
2.8043 |
1.0970 |
2.5264 |
2.6092 |
| 3.8047 |
1.7809 |
3.1460 |
1.7821 |
| H8 |
2.9245 |
2.1768 |
1.0931 |
3.5008 |
2.5047 |
1.7809 |
3.8047 |
| 4.3326 |
1.7792 |
3.7851 |
| H9 |
2.9245 |
2.1768 |
3.5008 |
1.0931 |
2.5047 |
3.8047 |
1.7809 |
4.3326 |
| 3.7851 |
1.7792 |
| H10 |
2.9568 |
2.1666 |
1.0941 |
2.7881 |
3.0765 |
1.7821 |
3.1460 |
1.7792 |
3.7851 |
| 2.5761 |
| H11 |
2.9568 |
2.1666 |
2.7881 |
1.0941 |
3.0765 |
3.1460 |
1.7821 |
3.7851 |
1.7792 |
2.5761 |
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Maximum atom distance is 4.3326Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.641 |
|
Cl1 |
C2 |
C4 |
108.641 |
|
C3 |
C2 |
C4 |
112.925 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.064 |
|
C2 |
C3 |
H6 |
109.191 |
|
C2 |
C3 |
H8 |
110.975 |
|
C2 |
C3 |
H10 |
110.109 |
|
C2 |
C4 |
H7 |
109.191 |
|
C2 |
C4 |
H9 |
110.975 |
|
C2 |
C4 |
H11 |
110.109 |
|
C3 |
C2 |
H5 |
110.931 |
|
C4 |
C2 |
H5 |
110.931 |
|
H6 |
C3 |
H8 |
108.809 |
|
H6 |
C3 |
H10 |
108.843 |
|
H7 |
C4 |
H9 |
108.809 |
|
H7 |
C4 |
H11 |
108.843 |
|
H8 |
C3 |
H10 |
108.874 |
|
H9 |
C4 |
H11 |
108.874 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.