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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
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9695 |
1.0111 |
0.0000 |
|
1.4001 |
0.0000 |
-0.0433 |
| C2 |
0.6261 |
-0.0640 |
0.0000 |
|
-0.4667 |
0.0000 |
0.4223 |
| C3 |
0.6261 |
-0.9012 |
1.2817 |
|
-1.0886 |
1.2817 |
-0.1382 |
| C4 |
0.6261 |
-0.9012 |
-1.2817 |
|
-1.0886 |
-1.2817 |
-0.1382 |
| H5 |
1.4264 |
0.6758 |
0.0000 |
|
-0.4530 |
0.0000 |
1.5120 |
| H6 |
1.5467 |
-1.4963 |
1.3200 |
|
-2.1470 |
1.3200 |
0.1472 |
| H7 |
1.5467 |
-1.4963 |
-1.3200 |
|
-2.1470 |
-1.3200 |
0.1472 |
| H8 |
0.5801 |
-0.2607 |
2.1663 |
|
-0.5820 |
2.1663 |
0.2564 |
| H9 |
0.5801 |
-0.2607 |
-2.1663 |
|
-0.5820 |
-2.1663 |
0.2564 |
| H10 |
-0.2346 |
-1.5762 |
1.2870 |
|
-1.0138 |
1.2870 |
-1.2295 |
| H11 |
-0.2346 |
-1.5762 |
-1.2870 |
|
-1.0138 |
-1.2870 |
-1.2295 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9240 |
2.8009 |
2.8009 |
2.4192 |
3.7895 |
3.7895 |
2.9515 |
2.9515 |
2.9816 |
2.9816 |
| C2 |
1.9240 |
|
1.5309 |
1.5309 |
1.0898 |
2.1544 |
2.1544 |
2.1757 |
2.1757 |
2.1642 |
2.1642 |
| C3 |
2.8009 |
1.5309 |
| 2.5634 |
2.1840 |
1.0969 |
2.8232 |
1.0931 |
3.5073 |
1.0939 |
2.7919 |
| C4 |
2.8009 |
1.5309 |
2.5634 |
| 2.1840 |
2.8232 |
1.0969 |
3.5073 |
1.0931 |
2.7919 |
1.0939 |
| H5 |
2.4192 |
1.0898 |
2.1840 |
2.1840 |
| 2.5445 |
2.5445 |
2.5072 |
2.5072 |
3.0800 |
3.0800 |
| H6 |
3.7895 |
2.1544 |
1.0969 |
2.8232 |
2.5445 |
| 2.6400 |
1.7825 |
3.8230 |
1.7834 |
3.1585 |
| H7 |
3.7895 |
2.1544 |
2.8232 |
1.0969 |
2.5445 |
2.6400 |
| 3.8230 |
1.7825 |
3.1585 |
1.7834 |
| H8 |
2.9515 |
2.1757 |
1.0931 |
3.5073 |
2.5072 |
1.7825 |
3.8230 |
| 4.3326 |
1.7798 |
3.7841 |
| H9 |
2.9515 |
2.1757 |
3.5073 |
1.0931 |
2.5072 |
3.8230 |
1.7825 |
4.3326 |
| 3.7841 |
1.7798 |
| H10 |
2.9816 |
2.1642 |
1.0939 |
2.7919 |
3.0800 |
1.7834 |
3.1585 |
1.7798 |
3.7841 |
| 2.5739 |
| H11 |
2.9816 |
2.1642 |
2.7919 |
1.0939 |
3.0800 |
3.1585 |
1.7834 |
3.7841 |
1.7798 |
2.5739 |
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Maximum atom distance is 4.3326Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.793 |
|
Cl1 |
C2 |
C4 |
107.793 |
|
C3 |
C2 |
C4 |
113.697 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.445 |
|
C2 |
C3 |
H6 |
109.022 |
|
C2 |
C3 |
H8 |
110.923 |
|
C2 |
C3 |
H10 |
109.967 |
|
C2 |
C4 |
H7 |
109.022 |
|
C2 |
C4 |
H9 |
110.923 |
|
C2 |
C4 |
H11 |
109.967 |
|
C3 |
C2 |
H5 |
111.789 |
|
C4 |
C2 |
H5 |
111.789 |
|
H6 |
C3 |
H8 |
108.963 |
|
H6 |
C3 |
H10 |
108.994 |
|
H7 |
C4 |
H9 |
108.963 |
|
H7 |
C4 |
H11 |
108.994 |
|
H8 |
C3 |
H10 |
108.939 |
|
H9 |
C4 |
H11 |
108.939 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.