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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8907 |
1.0238 |
0.0000 |
|
-0.5603 |
-0.6923 |
1.0238 |
| C2 |
0.5700 |
-0.0750 |
0.0000 |
|
0.3586 |
0.4431 |
-0.0750 |
| C3 |
0.5700 |
-0.9042 |
1.2704 |
|
1.3461 |
-0.3561 |
-0.9042 |
| C4 |
0.5700 |
-0.9042 |
-1.2704 |
|
-0.6289 |
1.2423 |
-0.9042 |
| H5 |
1.4217 |
0.6219 |
0.0000 |
|
0.8944 |
1.1051 |
0.6219 |
| H6 |
1.4771 |
-1.5306 |
1.3010 |
|
1.9406 |
0.3298 |
-1.5306 |
| H7 |
1.4771 |
-1.5306 |
-1.3010 |
|
-0.0821 |
1.9667 |
-1.5306 |
| H8 |
0.5610 |
-0.2657 |
2.1649 |
|
2.0358 |
-0.9258 |
-0.2657 |
| H9 |
0.5610 |
-0.2657 |
-2.1649 |
|
-1.3299 |
1.7981 |
-0.2657 |
| H10 |
-0.3084 |
-1.5668 |
1.3067 |
|
0.8217 |
-1.0617 |
-1.5668 |
| H11 |
-0.3084 |
-1.5668 |
-1.3067 |
|
-1.2097 |
0.5823 |
-1.5668 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8278 |
2.7321 |
2.7321 |
2.3470 |
3.7181 |
3.7181 |
2.9081 |
2.9081 |
2.9593 |
2.9593 |
| C2 |
1.8278 |
|
1.5170 |
1.5170 |
1.1004 |
2.1528 |
2.1528 |
2.1733 |
2.1733 |
2.1690 |
2.1690 |
| C3 |
2.7321 |
1.5170 |
| 2.5407 |
2.1605 |
1.1029 |
2.7977 |
1.0991 |
3.4941 |
1.1009 |
2.8021 |
| C4 |
2.7321 |
1.5170 |
2.5407 |
| 2.1605 |
2.7977 |
1.1029 |
3.4941 |
1.0991 |
2.8021 |
1.1009 |
| H5 |
2.3470 |
1.1004 |
2.1605 |
2.1605 |
| 2.5157 |
2.5157 |
2.4930 |
2.4930 |
3.0807 |
3.0807 |
| H6 |
3.7181 |
2.1528 |
1.1029 |
2.7977 |
2.5157 |
| 2.6020 |
1.7849 |
3.8016 |
1.7859 |
3.1606 |
| H7 |
3.7181 |
2.1528 |
2.7977 |
1.1029 |
2.5157 |
2.6020 |
| 3.8016 |
1.7849 |
3.1606 |
1.7859 |
| H8 |
2.9081 |
2.1733 |
1.0991 |
3.4941 |
2.4930 |
1.7849 |
3.8016 |
| 4.3299 |
1.7848 |
3.8080 |
| H9 |
2.9081 |
2.1733 |
3.4941 |
1.0991 |
2.4930 |
3.8016 |
1.7849 |
4.3299 |
| 3.8080 |
1.7848 |
| H10 |
2.9593 |
2.1690 |
1.1009 |
2.8021 |
3.0807 |
1.7859 |
3.1606 |
1.7848 |
3.8080 |
| 2.6134 |
| H11 |
2.9593 |
2.1690 |
2.8021 |
1.1009 |
3.0807 |
3.1606 |
1.7859 |
3.8080 |
1.7848 |
2.6134 |
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Maximum atom distance is 4.3299Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.182 |
|
Cl1 |
C2 |
C4 |
109.182 |
|
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 |
55.869 |
|
C2 |
C3 |
H6 |
109.496 |
|
C2 |
C3 |
H8 |
111.348 |
|
C2 |
C3 |
H10 |
110.893 |
|
C2 |
C4 |
H7 |
109.496 |
|
C2 |
C4 |
H9 |
111.348 |
|
C2 |
C4 |
H11 |
110.893 |
|
C3 |
C2 |
H5 |
110.250 |
|
C4 |
C2 |
H5 |
110.250 |
|
H6 |
C3 |
H8 |
108.306 |
|
H6 |
C3 |
H10 |
108.266 |
|
H7 |
C4 |
H9 |
108.306 |
|
H7 |
C4 |
H11 |
108.266 |
|
H8 |
C3 |
H10 |
108.442 |
|
H9 |
C4 |
H11 |
108.442 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.