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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
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8864 |
1.0161 |
0.0000 |
|
1.3477 |
0.0000 |
-0.0450 |
| C2 |
0.5675 |
-0.0674 |
0.0000 |
|
-0.4108 |
0.0000 |
0.3973 |
| C3 |
0.5675 |
-0.8996 |
1.2645 |
|
-1.0558 |
1.2645 |
-0.1286 |
| C4 |
0.5675 |
-0.8996 |
-1.2645 |
|
-1.0558 |
-1.2645 |
-0.1286 |
| H5 |
1.4164 |
0.6180 |
0.0000 |
|
-0.4160 |
0.0000 |
1.4883 |
| H6 |
1.4672 |
-1.5218 |
1.2914 |
|
-2.1066 |
1.2914 |
0.1756 |
| H7 |
1.4672 |
-1.5218 |
-1.2914 |
|
-2.1066 |
-1.2914 |
0.1756 |
| H8 |
0.5574 |
-0.2692 |
2.1546 |
|
-0.5609 |
2.1546 |
0.2619 |
| H9 |
0.5574 |
-0.2692 |
-2.1546 |
|
-0.5609 |
-2.1546 |
0.2619 |
| H10 |
-0.3055 |
-1.5552 |
1.2944 |
|
-1.0124 |
1.2944 |
-1.2195 |
| H11 |
-0.3055 |
-1.5552 |
-1.2944 |
|
-1.0124 |
-1.2944 |
-1.2195 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8132 |
2.7172 |
2.7172 |
2.3370 |
3.6943 |
3.6943 |
2.8947 |
2.8947 |
2.9368 |
2.9368 |
| C2 |
1.8132 |
|
1.5138 |
1.5138 |
1.0910 |
2.1430 |
2.1430 |
2.1641 |
2.1641 |
2.1567 |
2.1567 |
| C3 |
2.7172 |
1.5138 |
| 2.5291 |
2.1501 |
1.0942 |
2.7802 |
1.0908 |
3.4768 |
1.0922 |
2.7821 |
| C4 |
2.7172 |
1.5138 |
2.5291 |
| 2.1501 |
2.7802 |
1.0942 |
3.4768 |
1.0908 |
2.7821 |
1.0922 |
| H5 |
2.3370 |
1.0910 |
2.1501 |
2.1501 |
| 2.4998 |
2.4998 |
2.4834 |
2.4834 |
3.0600 |
3.0600 |
| H6 |
3.6943 |
2.1430 |
1.0942 |
2.7802 |
2.4998 |
| 2.5828 |
1.7725 |
3.7778 |
1.7730 |
3.1353 |
| H7 |
3.6943 |
2.1430 |
2.7802 |
1.0942 |
2.4998 |
2.5828 |
| 3.7778 |
1.7725 |
3.1353 |
1.7730 |
| H8 |
2.8947 |
2.1641 |
1.0908 |
3.4768 |
2.4834 |
1.7725 |
3.7778 |
| 4.3093 |
1.7715 |
3.7808 |
| H9 |
2.8947 |
2.1641 |
3.4768 |
1.0908 |
2.4834 |
3.7778 |
1.7725 |
4.3093 |
| 3.7808 |
1.7715 |
| H10 |
2.9368 |
2.1567 |
1.0922 |
2.7821 |
3.0600 |
1.7730 |
3.1353 |
1.7715 |
3.7808 |
| 2.5888 |
| H11 |
2.9368 |
2.1567 |
2.7821 |
1.0922 |
3.0600 |
3.1353 |
1.7730 |
3.7808 |
1.7715 |
2.5888 |
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Maximum atom distance is 4.3093Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.179 |
|
Cl1 |
C2 |
C4 |
109.179 |
|
C3 |
C2 |
C4 |
113.298 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.938 |
|
C2 |
C3 |
H6 |
109.459 |
|
C2 |
C3 |
H8 |
111.341 |
|
C2 |
C3 |
H10 |
110.663 |
|
C2 |
C4 |
H7 |
109.459 |
|
C2 |
C4 |
H9 |
111.341 |
|
C2 |
C4 |
H11 |
110.663 |
|
C3 |
C2 |
H5 |
110.202 |
|
C4 |
C2 |
H5 |
110.202 |
|
H6 |
C3 |
H8 |
108.433 |
|
H6 |
C3 |
H10 |
108.375 |
|
H7 |
C4 |
H9 |
108.433 |
|
H7 |
C4 |
H11 |
108.375 |
|
H8 |
C3 |
H10 |
108.493 |
|
H9 |
C4 |
H11 |
108.493 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.