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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8918 |
1.0253 |
0.0000 |
|
1.3581 |
0.0000 |
-0.0446 |
| C2 |
0.5712 |
-0.0759 |
0.0000 |
|
-0.4194 |
0.0000 |
0.3951 |
| C3 |
0.5712 |
-0.9056 |
1.2704 |
|
-1.0629 |
1.2704 |
-0.1285 |
| C4 |
0.5712 |
-0.9056 |
-1.2704 |
|
-1.0629 |
-1.2704 |
-0.1285 |
| H5 |
1.4125 |
0.6142 |
0.0000 |
|
-0.4151 |
0.0000 |
1.4833 |
| H6 |
1.4701 |
-1.5261 |
1.2997 |
|
-2.1116 |
1.2997 |
0.1771 |
| H7 |
1.4701 |
-1.5261 |
-1.2997 |
|
-2.1116 |
-1.2997 |
0.1771 |
| H8 |
0.5619 |
-0.2730 |
2.1562 |
|
-0.5664 |
2.1562 |
0.2636 |
| H9 |
0.5619 |
-0.2730 |
-2.1562 |
|
-0.5664 |
-2.1562 |
0.2636 |
| H10 |
-0.2991 |
-1.5613 |
1.3052 |
|
-1.0223 |
1.3052 |
-1.2174 |
| H11 |
-0.2991 |
-1.5613 |
-1.3052 |
|
-1.0223 |
-1.3052 |
-1.2174 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8311 |
2.7354 |
2.7354 |
2.3407 |
3.7118 |
3.7118 |
2.9065 |
2.9065 |
2.9572 |
2.9572 |
| C2 |
1.8311 |
|
1.5173 |
1.5173 |
1.0881 |
2.1448 |
2.1448 |
2.1652 |
2.1652 |
2.1604 |
2.1604 |
| C3 |
2.7354 |
1.5173 |
| 2.5407 |
2.1520 |
1.0927 |
2.7925 |
1.0886 |
3.4845 |
1.0903 |
2.7966 |
| C4 |
2.7354 |
1.5173 |
2.5407 |
| 2.1520 |
2.7925 |
1.0927 |
3.4845 |
1.0886 |
2.7966 |
1.0903 |
| H5 |
2.3407 |
1.0881 |
2.1520 |
2.1520 |
| 2.5046 |
2.5046 |
2.4819 |
2.4819 |
3.0604 |
3.0604 |
| H6 |
3.7118 |
2.1448 |
1.0927 |
2.7925 |
2.5046 |
| 2.5994 |
1.7689 |
3.7866 |
1.7696 |
3.1491 |
| H7 |
3.7118 |
2.1448 |
2.7925 |
1.0927 |
2.5046 |
2.5994 |
| 3.7866 |
1.7689 |
3.1491 |
1.7696 |
| H8 |
2.9065 |
2.1652 |
1.0886 |
3.4845 |
2.4819 |
1.7689 |
3.7866 |
| 4.3125 |
1.7679 |
3.7925 |
| H9 |
2.9065 |
2.1652 |
3.4845 |
1.0886 |
2.4819 |
3.7866 |
1.7689 |
4.3125 |
| 3.7925 |
1.7679 |
| H10 |
2.9572 |
2.1604 |
1.0903 |
2.7966 |
3.0604 |
1.7696 |
3.1491 |
1.7679 |
3.7925 |
| 2.6104 |
| H11 |
2.9572 |
2.1604 |
2.7966 |
1.0903 |
3.0604 |
3.1491 |
1.7696 |
3.7925 |
1.7679 |
2.6104 |
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Maximum atom distance is 4.3125Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.199 |
|
Cl1 |
C2 |
C4 |
109.199 |
|
C3 |
C2 |
C4 |
113.702 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.699 |
|
C2 |
C3 |
H6 |
109.452 |
|
C2 |
C3 |
H8 |
111.318 |
|
C2 |
C3 |
H10 |
110.833 |
|
C2 |
C4 |
H7 |
109.452 |
|
C2 |
C4 |
H9 |
111.318 |
|
C2 |
C4 |
H11 |
110.833 |
|
C3 |
C2 |
H5 |
110.290 |
|
C4 |
C2 |
H5 |
110.290 |
|
H6 |
C3 |
H8 |
108.371 |
|
H6 |
C3 |
H10 |
108.320 |
|
H7 |
C4 |
H9 |
108.371 |
|
H7 |
C4 |
H11 |
108.320 |
|
H8 |
C3 |
H10 |
108.464 |
|
H9 |
C4 |
H11 |
108.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.