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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
B2PLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9163 |
1.0126 |
0.0000 |
|
-0.5810 |
-0.7085 |
1.0126 |
| C2 |
0.5888 |
-0.0546 |
0.0000 |
|
0.3734 |
0.4553 |
-0.0546 |
| C3 |
0.5888 |
-0.9032 |
1.2757 |
|
1.3598 |
-0.3537 |
-0.9032 |
| C4 |
0.5888 |
-0.9032 |
-1.2757 |
|
-0.6131 |
1.2643 |
-0.9032 |
| H5 |
1.4237 |
0.6457 |
0.0000 |
|
0.9028 |
1.1008 |
0.6457 |
| H6 |
1.4968 |
-1.5147 |
1.3013 |
|
1.9553 |
0.3322 |
-1.5147 |
| H7 |
1.4968 |
-1.5147 |
-1.3013 |
|
-0.0571 |
1.9825 |
-1.5147 |
| H8 |
0.5633 |
-0.2702 |
2.1646 |
|
2.0309 |
-0.9370 |
-0.2702 |
| H9 |
0.5633 |
-0.2702 |
-2.1646 |
|
-1.3165 |
1.8081 |
-0.2702 |
| H10 |
-0.2826 |
-1.5619 |
1.2854 |
|
0.8147 |
-1.0337 |
-1.5619 |
| H11 |
-0.2826 |
-1.5619 |
-1.2854 |
|
-1.1732 |
0.5966 |
-1.5619 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8450 |
2.7501 |
2.7501 |
2.3686 |
3.7287 |
3.7287 |
2.9189 |
2.9189 |
2.9465 |
2.9465 |
| C2 |
1.8450 |
|
1.5322 |
1.5322 |
1.0896 |
2.1563 |
2.1563 |
2.1754 |
2.1754 |
2.1642 |
2.1642 |
| C3 |
2.7501 |
1.5322 |
| 2.5515 |
2.1734 |
1.0950 |
2.7999 |
1.0915 |
3.4981 |
1.0924 |
2.7844 |
| C4 |
2.7501 |
1.5322 |
2.5515 |
| 2.1734 |
2.7999 |
1.0950 |
3.4981 |
1.0915 |
2.7844 |
1.0924 |
| H5 |
2.3686 |
1.0896 |
2.1734 |
2.1734 |
| 2.5231 |
2.5231 |
2.5028 |
2.5028 |
3.0720 |
3.0720 |
| H6 |
3.7287 |
2.1563 |
1.0950 |
2.7999 |
2.5231 |
| 2.6026 |
1.7791 |
3.7990 |
1.7801 |
3.1400 |
| H7 |
3.7287 |
2.1563 |
2.7999 |
1.0950 |
2.5231 |
2.6026 |
| 3.7990 |
1.7791 |
3.1400 |
1.7801 |
| H8 |
2.9189 |
2.1754 |
1.0915 |
3.4981 |
2.5028 |
1.7791 |
3.7990 |
| 4.3291 |
1.7768 |
3.7798 |
| H9 |
2.9189 |
2.1754 |
3.4981 |
1.0915 |
2.5028 |
3.7990 |
1.7791 |
4.3291 |
| 3.7798 |
1.7768 |
| H10 |
2.9465 |
2.1642 |
1.0924 |
2.7844 |
3.0720 |
1.7801 |
3.1400 |
1.7768 |
3.7798 |
| 2.5708 |
| H11 |
2.9465 |
2.1642 |
2.7844 |
1.0924 |
3.0720 |
3.1400 |
1.7801 |
3.7798 |
1.7768 |
2.5708 |
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Maximum atom distance is 4.3291Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.684 |
|
Cl1 |
C2 |
C4 |
108.684 |
|
C3 |
C2 |
C4 |
112.734 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.047 |
|
C2 |
C3 |
H6 |
109.193 |
|
C2 |
C3 |
H8 |
110.901 |
|
C2 |
C3 |
H10 |
109.959 |
|
C2 |
C4 |
H7 |
109.193 |
|
C2 |
C4 |
H9 |
110.901 |
|
C2 |
C4 |
H11 |
109.959 |
|
C3 |
C2 |
H5 |
110.850 |
|
C4 |
C2 |
H5 |
110.850 |
|
H6 |
C3 |
H8 |
108.919 |
|
H6 |
C3 |
H10 |
108.939 |
|
H7 |
C4 |
H9 |
108.919 |
|
H7 |
C4 |
H11 |
108.939 |
|
H8 |
C3 |
H10 |
108.896 |
|
H9 |
C4 |
H11 |
108.896 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.