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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8816 |
1.0102 |
0.0000 |
|
1.3401 |
0.0000 |
-0.0450 |
| C2 |
0.5648 |
-0.0654 |
0.0000 |
|
-0.4076 |
0.0000 |
0.3964 |
| C3 |
0.5648 |
-0.8952 |
1.2603 |
|
-1.0507 |
1.2603 |
-0.1279 |
| C4 |
0.5648 |
-0.8952 |
-1.2603 |
|
-1.0507 |
-1.2603 |
-0.1279 |
| H5 |
1.4079 |
0.6201 |
0.0000 |
|
-0.4091 |
0.0000 |
1.4831 |
| H6 |
1.4597 |
-1.5165 |
1.2884 |
|
-2.0977 |
1.2884 |
0.1731 |
| H7 |
1.4597 |
-1.5165 |
-1.2884 |
|
-2.0977 |
-1.2884 |
0.1731 |
| H8 |
0.5530 |
-0.2666 |
2.1461 |
|
-0.5560 |
2.1461 |
0.2601 |
| H9 |
0.5530 |
-0.2666 |
-2.1461 |
|
-0.5560 |
-2.1461 |
0.2601 |
| H10 |
-0.3063 |
-1.5463 |
1.2877 |
|
-1.0049 |
1.2877 |
-1.2145 |
| H11 |
-0.3063 |
-1.5463 |
-1.2877 |
|
-1.0049 |
-1.2877 |
-1.2145 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8026 |
2.7039 |
2.7039 |
2.3226 |
3.6777 |
3.6777 |
2.8799 |
2.8799 |
2.9197 |
2.9197 |
| C2 |
1.8026 |
|
1.5089 |
1.5089 |
1.0866 |
2.1369 |
2.1369 |
2.1555 |
2.1555 |
2.1471 |
2.1471 |
| C3 |
2.7039 |
1.5089 |
| 2.5206 |
2.1437 |
1.0898 |
2.7718 |
1.0862 |
3.4639 |
1.0879 |
2.7704 |
| C4 |
2.7039 |
1.5089 |
2.5206 |
| 2.1437 |
2.7718 |
1.0898 |
3.4639 |
1.0862 |
2.7704 |
1.0879 |
| H5 |
2.3226 |
1.0866 |
2.1437 |
2.1437 |
| 2.4955 |
2.4955 |
2.4744 |
2.4744 |
3.0479 |
3.0479 |
| H6 |
3.6777 |
2.1369 |
1.0898 |
2.7718 |
2.4955 |
| 2.5767 |
1.7664 |
3.7656 |
1.7663 |
3.1234 |
| H7 |
3.6777 |
2.1369 |
2.7718 |
1.0898 |
2.4955 |
2.5767 |
| 3.7656 |
1.7664 |
3.1234 |
1.7663 |
| H8 |
2.8799 |
2.1555 |
1.0862 |
3.4639 |
2.4744 |
1.7664 |
3.7656 |
| 4.2921 |
1.7643 |
3.7638 |
| H9 |
2.8799 |
2.1555 |
3.4639 |
1.0862 |
2.4744 |
3.7656 |
1.7664 |
4.2921 |
| 3.7638 |
1.7643 |
| H10 |
2.9197 |
2.1471 |
1.0879 |
2.7704 |
3.0479 |
1.7663 |
3.1234 |
1.7643 |
3.7638 |
| 2.5754 |
| H11 |
2.9197 |
2.1471 |
2.7704 |
1.0879 |
3.0479 |
3.1234 |
1.7663 |
3.7638 |
1.7643 |
2.5754 |
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Maximum atom distance is 4.2921Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.155 |
|
Cl1 |
C2 |
C4 |
109.155 |
|
C3 |
C2 |
C4 |
113.281 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.823 |
|
C2 |
C3 |
H6 |
109.572 |
|
C2 |
C3 |
H8 |
111.276 |
|
C2 |
C3 |
H10 |
110.495 |
|
C2 |
C4 |
H7 |
109.572 |
|
C2 |
C4 |
H9 |
111.276 |
|
C2 |
C4 |
H11 |
110.495 |
|
C3 |
C2 |
H5 |
110.298 |
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C4 |
C2 |
H5 |
110.298 |
|
H6 |
C3 |
H8 |
108.536 |
|
H6 |
C3 |
H10 |
108.403 |
|
H7 |
C4 |
H9 |
108.536 |
|
H7 |
C4 |
H11 |
108.403 |
|
H8 |
C3 |
H10 |
108.488 |
|
H9 |
C4 |
H11 |
108.488 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.