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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
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8912 |
1.0241 |
0.0000 |
|
-0.5597 |
-0.6935 |
1.0241 |
| C2 |
0.5706 |
-0.0724 |
0.0000 |
|
0.3584 |
0.4440 |
-0.0724 |
| C3 |
0.5706 |
-0.9053 |
1.2656 |
|
1.3432 |
-0.3508 |
-0.9053 |
| C4 |
0.5706 |
-0.9053 |
-1.2656 |
|
-0.6264 |
1.2389 |
-0.9053 |
| H5 |
1.4157 |
0.6140 |
0.0000 |
|
0.8892 |
1.1017 |
0.6140 |
| H6 |
1.4702 |
-1.5256 |
1.2890 |
|
1.9264 |
0.3345 |
-1.5256 |
| H7 |
1.4702 |
-1.5256 |
-1.2890 |
|
-0.0797 |
1.9536 |
-1.5256 |
| H8 |
0.5624 |
-0.2759 |
2.1548 |
|
2.0300 |
-0.9157 |
-0.2759 |
| H9 |
0.5624 |
-0.2759 |
-2.1548 |
|
-1.3236 |
1.7910 |
-0.2759 |
| H10 |
-0.3009 |
-1.5612 |
1.2956 |
|
0.8192 |
-1.0479 |
-1.5612 |
| H11 |
-0.3009 |
-1.5612 |
-1.2956 |
|
-1.1972 |
0.5796 |
-1.5612 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8273 |
2.7314 |
2.7314 |
2.3431 |
3.7066 |
3.7066 |
2.9062 |
2.9062 |
2.9513 |
2.9513 |
| C2 |
1.8273 |
|
1.5150 |
1.5150 |
1.0887 |
2.1407 |
2.1407 |
2.1644 |
2.1644 |
2.1575 |
2.1575 |
| C3 |
2.7314 |
1.5150 |
| 2.5311 |
2.1503 |
1.0930 |
2.7785 |
1.0895 |
3.4778 |
1.0912 |
2.7838 |
| C4 |
2.7314 |
1.5150 |
2.5311 |
| 2.1503 |
2.7785 |
1.0930 |
3.4778 |
1.0895 |
2.7838 |
1.0912 |
| H5 |
2.3431 |
1.0887 |
2.1503 |
2.1503 |
| 2.4984 |
2.4984 |
2.4826 |
2.4826 |
3.0589 |
3.0589 |
| H6 |
3.7066 |
2.1407 |
1.0930 |
2.7785 |
2.4984 |
| 2.5780 |
1.7707 |
3.7744 |
1.7715 |
3.1335 |
| H7 |
3.7066 |
2.1407 |
2.7785 |
1.0930 |
2.4984 |
2.5780 |
| 3.7744 |
1.7707 |
3.1335 |
1.7715 |
| H8 |
2.9062 |
2.1644 |
1.0895 |
3.4778 |
2.4826 |
1.7707 |
3.7744 |
| 4.3096 |
1.7707 |
3.7819 |
| H9 |
2.9062 |
2.1644 |
3.4778 |
1.0895 |
2.4826 |
3.7744 |
1.7707 |
4.3096 |
| 3.7819 |
1.7707 |
| H10 |
2.9513 |
2.1575 |
1.0912 |
2.7838 |
3.0589 |
1.7715 |
3.1335 |
1.7707 |
3.7819 |
| 2.5913 |
| H11 |
2.9513 |
2.1575 |
2.7838 |
1.0912 |
3.0589 |
3.1335 |
1.7715 |
3.7819 |
1.7707 |
2.5913 |
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Maximum atom distance is 4.3096Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.260 |
|
Cl1 |
C2 |
C4 |
109.260 |
|
C3 |
C2 |
C4 |
113.302 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.848 |
|
C2 |
C3 |
H6 |
109.264 |
|
C2 |
C3 |
H8 |
111.360 |
|
C2 |
C3 |
H10 |
110.700 |
|
C2 |
C4 |
H7 |
109.264 |
|
C2 |
C4 |
H9 |
111.360 |
|
C2 |
C4 |
H11 |
110.700 |
|
C3 |
C2 |
H5 |
110.278 |
|
C4 |
C2 |
H5 |
110.278 |
|
H6 |
C3 |
H8 |
108.455 |
|
H6 |
C3 |
H10 |
108.400 |
|
H7 |
C4 |
H9 |
108.455 |
|
H7 |
C4 |
H11 |
108.400 |
|
H8 |
C3 |
H10 |
108.586 |
|
H9 |
C4 |
H11 |
108.586 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.