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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9159 |
1.0256 |
0.0000 |
|
1.3743 |
0.0000 |
-0.0457 |
| C2 |
0.5874 |
-0.0646 |
0.0000 |
|
-0.4261 |
0.0000 |
0.4095 |
| C3 |
0.5874 |
-0.9105 |
1.2859 |
|
-1.0754 |
1.2859 |
-0.1327 |
| C4 |
0.5874 |
-0.9105 |
-1.2859 |
|
-1.0754 |
-1.2859 |
-0.1327 |
| H5 |
1.4283 |
0.6441 |
0.0000 |
|
-0.4211 |
0.0000 |
1.5092 |
| H6 |
1.5029 |
-1.5311 |
1.3138 |
|
-2.1385 |
1.3138 |
0.1723 |
| H7 |
1.5029 |
-1.5311 |
-1.3138 |
|
-2.1385 |
-1.3138 |
0.1723 |
| H8 |
0.5697 |
-0.2720 |
2.1836 |
|
-0.5739 |
2.1836 |
0.2630 |
| H9 |
0.5697 |
-0.2720 |
-2.1836 |
|
-0.5739 |
-2.1836 |
0.2630 |
| H10 |
-0.2888 |
-1.5800 |
1.3114 |
|
-1.0277 |
1.3114 |
-1.2343 |
| H11 |
-0.2888 |
-1.5800 |
-1.3114 |
|
-1.0277 |
-1.3114 |
-1.2343 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8570 |
2.7680 |
2.7680 |
2.3750 |
3.7567 |
3.7567 |
2.9426 |
2.9426 |
2.9837 |
2.9837 |
| C2 |
1.8570 |
|
1.5392 |
1.5392 |
1.0997 |
2.1714 |
2.1714 |
2.1935 |
2.1935 |
2.1872 |
2.1872 |
| C3 |
2.7680 |
1.5392 |
| 2.5718 |
2.1857 |
1.1063 |
2.8252 |
1.1017 |
3.5278 |
1.1030 |
2.8217 |
| C4 |
2.7680 |
1.5392 |
2.5718 |
| 2.1857 |
2.8252 |
1.1063 |
3.5278 |
1.1017 |
2.8217 |
1.1030 |
| H5 |
2.3750 |
1.0997 |
2.1857 |
2.1857 |
| 2.5423 |
2.5423 |
2.5189 |
2.5189 |
3.1008 |
3.1008 |
| H6 |
3.7567 |
2.1714 |
1.1063 |
2.8252 |
2.5423 |
| 2.6277 |
1.7924 |
3.8325 |
1.7923 |
3.1787 |
| H7 |
3.7567 |
2.1714 |
2.8252 |
1.1063 |
2.5423 |
2.6277 |
| 3.8325 |
1.7924 |
3.1787 |
1.7923 |
| H8 |
2.9426 |
2.1935 |
1.1017 |
3.5278 |
2.5189 |
1.7924 |
3.8325 |
| 4.3672 |
1.7912 |
3.8292 |
| H9 |
2.9426 |
2.1935 |
3.5278 |
1.1017 |
2.5189 |
3.8325 |
1.7924 |
4.3672 |
| 3.8292 |
1.7912 |
| H10 |
2.9837 |
2.1872 |
1.1030 |
2.8217 |
3.1008 |
1.7923 |
3.1787 |
1.7912 |
3.8292 |
| 2.6228 |
| H11 |
2.9837 |
2.1872 |
2.8217 |
1.1030 |
3.1008 |
3.1787 |
1.7923 |
3.8292 |
1.7912 |
2.6228 |
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Maximum atom distance is 4.3672Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.823 |
|
Cl1 |
C2 |
C4 |
108.823 |
|
C3 |
C2 |
C4 |
113.323 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.817 |
|
C2 |
C3 |
H6 |
109.232 |
|
C2 |
C3 |
H8 |
111.237 |
|
C2 |
C3 |
H10 |
110.667 |
|
C2 |
C4 |
H7 |
109.232 |
|
C2 |
C4 |
H9 |
111.237 |
|
C2 |
C4 |
H11 |
110.667 |
|
C3 |
C2 |
H5 |
110.742 |
|
C4 |
C2 |
H5 |
110.742 |
|
H6 |
C3 |
H8 |
108.530 |
|
H6 |
C3 |
H10 |
108.434 |
|
H7 |
C4 |
H9 |
108.530 |
|
H7 |
C4 |
H11 |
108.434 |
|
H8 |
C3 |
H10 |
108.673 |
|
H9 |
C4 |
H11 |
108.673 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.