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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
B3PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9127 |
1.0102 |
0.0000 |
|
1.3607 |
0.0000 |
-0.0457 |
| C2 |
0.5862 |
-0.0533 |
0.0000 |
|
-0.4188 |
0.0000 |
0.4135 |
| C3 |
0.5862 |
-0.9009 |
1.2705 |
|
-1.0665 |
1.2705 |
-0.1333 |
| C4 |
0.5862 |
-0.9009 |
-1.2705 |
|
-1.0665 |
-1.2705 |
-0.1333 |
| H5 |
1.4251 |
0.6478 |
0.0000 |
|
-0.4243 |
0.0000 |
1.5068 |
| H6 |
1.4956 |
-1.5152 |
1.2962 |
|
-2.1225 |
1.2962 |
0.1653 |
| H7 |
1.4956 |
-1.5152 |
-1.2962 |
|
-2.1225 |
-1.2962 |
0.1653 |
| H8 |
0.5616 |
-0.2690 |
2.1634 |
|
-0.5678 |
2.1634 |
0.2556 |
| H9 |
0.5616 |
-0.2690 |
-2.1634 |
|
-0.5678 |
-2.1634 |
0.2556 |
| H10 |
-0.2872 |
-1.5616 |
1.2803 |
|
-1.0080 |
1.2803 |
-1.2268 |
| H11 |
-0.2872 |
-1.5616 |
-1.2803 |
|
-1.0080 |
-1.2803 |
-1.2268 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8378 |
2.7410 |
2.7410 |
2.3657 |
3.7226 |
3.7226 |
2.9138 |
2.9138 |
2.9402 |
2.9402 |
| C2 |
1.8378 |
|
1.5273 |
1.5273 |
1.0933 |
2.1551 |
2.1551 |
2.1742 |
2.1742 |
2.1626 |
2.1626 |
| C3 |
2.7410 |
1.5273 |
| 2.5410 |
2.1717 |
1.0977 |
2.7915 |
1.0941 |
3.4916 |
1.0951 |
2.7759 |
| C4 |
2.7410 |
1.5273 |
2.5410 |
| 2.1717 |
2.7915 |
1.0977 |
3.4916 |
1.0941 |
2.7759 |
1.0951 |
| H5 |
2.3657 |
1.0933 |
2.1717 |
2.1717 |
| 2.5226 |
2.5226 |
2.5033 |
2.5033 |
3.0745 |
3.0745 |
| H6 |
3.7226 |
2.1551 |
1.0977 |
2.7915 |
2.5226 |
| 2.5924 |
1.7825 |
3.7939 |
1.7834 |
3.1334 |
| H7 |
3.7226 |
2.1551 |
2.7915 |
1.0977 |
2.5226 |
2.5924 |
| 3.7939 |
1.7825 |
3.1334 |
1.7834 |
| H8 |
2.9138 |
2.1742 |
1.0941 |
3.4916 |
2.5033 |
1.7825 |
3.7939 |
| 4.3267 |
1.7807 |
3.7749 |
| H9 |
2.9138 |
2.1742 |
3.4916 |
1.0941 |
2.5033 |
3.7939 |
1.7825 |
4.3267 |
| 3.7749 |
1.7807 |
| H10 |
2.9402 |
2.1626 |
1.0951 |
2.7759 |
3.0745 |
1.7834 |
3.1334 |
1.7807 |
3.7749 |
| 2.5605 |
| H11 |
2.9402 |
2.1626 |
2.7759 |
1.0951 |
3.0745 |
3.1334 |
1.7834 |
3.7749 |
1.7807 |
2.5605 |
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Maximum atom distance is 4.3267Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.733 |
|
Cl1 |
C2 |
C4 |
108.733 |
|
C3 |
C2 |
C4 |
112.579 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.142 |
|
C2 |
C3 |
H6 |
109.272 |
|
C2 |
C3 |
H8 |
110.996 |
|
C2 |
C3 |
H10 |
110.015 |
|
C2 |
C4 |
H7 |
109.272 |
|
C2 |
C4 |
H9 |
110.996 |
|
C2 |
C4 |
H11 |
110.015 |
|
C3 |
C2 |
H5 |
110.848 |
|
C4 |
C2 |
H5 |
110.848 |
|
H6 |
C3 |
H8 |
108.826 |
|
H6 |
C3 |
H10 |
108.835 |
|
H7 |
C4 |
H9 |
108.826 |
|
H7 |
C4 |
H11 |
108.835 |
|
H8 |
C3 |
H10 |
108.858 |
|
H9 |
C4 |
H11 |
108.858 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.