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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
mPW1PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9693 |
0.9868 |
0.0000 |
|
1.3826 |
0.0000 |
-0.0430 |
| C2 |
0.6262 |
-0.0538 |
0.0000 |
|
-0.4642 |
0.0000 |
0.4237 |
| C3 |
0.6262 |
-0.8825 |
1.2707 |
|
-1.0732 |
1.2707 |
-0.1383 |
| C4 |
0.6262 |
-0.8825 |
-1.2707 |
|
-1.0732 |
-1.2707 |
-0.1383 |
| H5 |
1.4147 |
0.6988 |
0.0000 |
|
-0.4460 |
0.0000 |
1.5136 |
| H6 |
1.5513 |
-1.4698 |
1.3172 |
|
-2.1323 |
1.3172 |
0.1431 |
| H7 |
1.5513 |
-1.4698 |
-1.3172 |
|
-2.1323 |
-1.3172 |
0.1431 |
| H8 |
0.5704 |
-0.2447 |
2.1558 |
|
-0.5667 |
2.1558 |
0.2532 |
| H9 |
0.5704 |
-0.2447 |
-2.1558 |
|
-0.5667 |
-2.1558 |
0.2532 |
| H10 |
-0.2263 |
-1.5670 |
1.2730 |
|
-0.9981 |
1.2730 |
-1.2291 |
| H11 |
-0.2263 |
-1.5670 |
-1.2730 |
|
-0.9981 |
-1.2730 |
-1.2291 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9049 |
2.7667 |
2.7667 |
2.4014 |
3.7582 |
3.7582 |
2.9214 |
2.9214 |
2.9487 |
2.9487 |
| C2 |
1.9049 |
|
1.5170 |
1.5170 |
1.0900 |
2.1438 |
2.1438 |
2.1649 |
2.1649 |
2.1534 |
2.1534 |
| C3 |
2.7667 |
1.5170 |
| 2.5414 |
2.1764 |
1.0968 |
2.8103 |
1.0923 |
3.4857 |
1.0933 |
2.7687 |
| C4 |
2.7667 |
1.5170 |
2.5414 |
| 2.1764 |
2.8103 |
1.0968 |
3.4857 |
1.0923 |
2.7687 |
1.0933 |
| H5 |
2.4014 |
1.0900 |
2.1764 |
2.1764 |
| 2.5410 |
2.5410 |
2.5001 |
2.5001 |
3.0737 |
3.0737 |
| H6 |
3.7582 |
2.1438 |
1.0968 |
2.8103 |
2.5410 |
| 2.6343 |
1.7794 |
3.8111 |
1.7808 |
3.1430 |
| H7 |
3.7582 |
2.1438 |
2.8103 |
1.0968 |
2.5410 |
2.6343 |
| 3.8111 |
1.7794 |
3.1430 |
1.7808 |
| H8 |
2.9214 |
2.1649 |
1.0923 |
3.4857 |
2.5001 |
1.7794 |
3.8111 |
| 4.3115 |
1.7783 |
3.7603 |
| H9 |
2.9214 |
2.1649 |
3.4857 |
1.0923 |
2.5001 |
3.8111 |
1.7794 |
4.3115 |
| 3.7603 |
1.7783 |
| H10 |
2.9487 |
2.1534 |
1.0933 |
2.7687 |
3.0737 |
1.7808 |
3.1430 |
1.7783 |
3.7603 |
| 2.5460 |
| H11 |
2.9487 |
2.1534 |
2.7687 |
1.0933 |
3.0737 |
3.1430 |
1.7808 |
3.7603 |
1.7783 |
2.5460 |
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Maximum atom distance is 4.3115Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.363 |
|
Cl1 |
C2 |
C4 |
107.363 |
|
C3 |
C2 |
C4 |
113.778 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.626 |
|
C2 |
C3 |
H6 |
109.150 |
|
C2 |
C3 |
H8 |
111.086 |
|
C2 |
C3 |
H10 |
110.110 |
|
C2 |
C4 |
H7 |
109.150 |
|
C2 |
C4 |
H9 |
111.086 |
|
C2 |
C4 |
H11 |
110.110 |
|
C3 |
C2 |
H5 |
112.158 |
|
C4 |
C2 |
H5 |
112.158 |
|
H6 |
C3 |
H8 |
108.747 |
|
H6 |
C3 |
H10 |
108.800 |
|
H7 |
C4 |
H9 |
108.747 |
|
H7 |
C4 |
H11 |
108.800 |
|
H8 |
C3 |
H10 |
108.904 |
|
H9 |
C4 |
H11 |
108.904 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.