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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 |
-0.9460 |
1.0122 |
0.0000 |
|
-0.6129 |
-0.7206 |
1.0122 |
| C2 |
0.6094 |
-0.0758 |
0.0000 |
|
0.3948 |
0.4642 |
-0.0758 |
| C3 |
0.6094 |
-0.8961 |
1.2702 |
|
1.3624 |
-0.3587 |
-0.8961 |
| C4 |
0.6094 |
-0.8961 |
-1.2702 |
|
-0.5727 |
1.2871 |
-0.8961 |
| H5 |
1.4135 |
0.6594 |
0.0000 |
|
0.9158 |
1.0768 |
0.6594 |
| H6 |
1.5238 |
-1.4967 |
1.3126 |
|
1.9871 |
0.3103 |
-1.4967 |
| H7 |
1.5238 |
-1.4967 |
-1.3126 |
|
-0.0127 |
2.0111 |
-1.4967 |
| H8 |
0.5734 |
-0.2609 |
2.1555 |
|
2.0134 |
-0.9597 |
-0.2609 |
| H9 |
0.5734 |
-0.2609 |
-2.1555 |
|
-1.2705 |
1.8332 |
-0.2609 |
| H10 |
-0.2473 |
-1.5723 |
1.2935 |
|
0.8251 |
-1.0264 |
-1.5723 |
| H11 |
-0.2473 |
-1.5723 |
-1.2935 |
|
-1.1456 |
0.6496 |
-1.5723 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8982 |
2.7702 |
2.7702 |
2.3858 |
3.7573 |
3.7573 |
2.9284 |
2.9284 |
2.9734 |
2.9734 |
| C2 |
1.8982 |
|
1.5120 |
1.5120 |
1.0895 |
2.1396 |
2.1396 |
2.1637 |
2.1637 |
2.1557 |
2.1557 |
| C3 |
2.7702 |
1.5120 |
| 2.5403 |
2.1632 |
1.0948 |
2.8049 |
1.0902 |
3.4842 |
1.0917 |
2.7864 |
| C4 |
2.7702 |
1.5120 |
2.5403 |
| 2.1632 |
2.8049 |
1.0948 |
3.4842 |
1.0902 |
2.7864 |
1.0917 |
| H5 |
2.3858 |
1.0895 |
2.1632 |
2.1632 |
| 2.5266 |
2.5266 |
2.4898 |
2.4898 |
3.0679 |
3.0679 |
| H6 |
3.7573 |
2.1396 |
1.0948 |
2.8049 |
2.5266 |
| 2.6252 |
1.7722 |
3.8024 |
1.7728 |
3.1519 |
| H7 |
3.7573 |
2.1396 |
2.8049 |
1.0948 |
2.5266 |
2.6252 |
| 3.8024 |
1.7722 |
3.1519 |
1.7728 |
| H8 |
2.9284 |
2.1637 |
1.0902 |
3.4842 |
2.4898 |
1.7722 |
3.8024 |
| 4.3110 |
1.7710 |
3.7801 |
| H9 |
2.9284 |
2.1637 |
3.4842 |
1.0902 |
2.4898 |
3.8024 |
1.7722 |
4.3110 |
| 3.7801 |
1.7710 |
| H10 |
2.9734 |
2.1557 |
1.0917 |
2.7864 |
3.0679 |
1.7728 |
3.1519 |
1.7710 |
3.7801 |
| 2.5871 |
| H11 |
2.9734 |
2.1557 |
2.7864 |
1.0917 |
3.0679 |
3.1519 |
1.7728 |
3.7801 |
1.7710 |
2.5871 |
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Maximum atom distance is 4.3110Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.117 |
|
Cl1 |
C2 |
C4 |
108.117 |
|
C3 |
C2 |
C4 |
114.290 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.233 |
|
C2 |
C3 |
H6 |
109.281 |
|
C2 |
C3 |
H8 |
111.477 |
|
C2 |
C3 |
H10 |
110.735 |
|
C2 |
C4 |
H7 |
109.281 |
|
C2 |
C4 |
H9 |
111.477 |
|
C2 |
C4 |
H11 |
110.735 |
|
C3 |
C2 |
H5 |
111.472 |
|
C4 |
C2 |
H5 |
111.472 |
|
H6 |
C3 |
H8 |
108.404 |
|
H6 |
C3 |
H10 |
108.344 |
|
H7 |
C4 |
H9 |
108.404 |
|
H7 |
C4 |
H11 |
108.344 |
|
H8 |
C3 |
H10 |
108.518 |
|
H9 |
C4 |
H11 |
108.518 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.