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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
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8853 |
1.0209 |
0.0000 |
|
1.3505 |
0.0000 |
-0.0451 |
| C2 |
0.5666 |
-0.0714 |
0.0000 |
|
-0.4122 |
0.0000 |
0.3953 |
| C3 |
0.5666 |
-0.9028 |
1.2698 |
|
-1.0582 |
1.2698 |
-0.1282 |
| C4 |
0.5666 |
-0.9028 |
-1.2698 |
|
-1.0582 |
-1.2698 |
-0.1282 |
| H5 |
1.4152 |
0.6176 |
0.0000 |
|
-0.4112 |
0.0000 |
1.4883 |
| H6 |
1.4680 |
-1.5259 |
1.2982 |
|
-2.1098 |
1.2982 |
0.1797 |
| H7 |
1.4680 |
-1.5259 |
-1.2982 |
|
-2.1098 |
-1.2982 |
0.1797 |
| H8 |
0.5573 |
-0.2688 |
2.1593 |
|
-0.5597 |
2.1593 |
0.2637 |
| H9 |
0.5573 |
-0.2688 |
-2.1593 |
|
-0.5597 |
-2.1593 |
0.2637 |
| H10 |
-0.3071 |
-1.5602 |
1.3038 |
|
-1.0187 |
1.3038 |
-1.2209 |
| H11 |
-0.3071 |
-1.5602 |
-1.3038 |
|
-1.0187 |
-1.3038 |
-1.2209 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8169 |
2.7242 |
2.7242 |
2.3356 |
3.7026 |
3.7026 |
2.8995 |
2.8995 |
2.9489 |
2.9489 |
| C2 |
1.8169 |
|
1.5178 |
1.5178 |
1.0930 |
2.1479 |
2.1479 |
2.1684 |
2.1684 |
2.1632 |
2.1632 |
| C3 |
2.7242 |
1.5178 |
| 2.5397 |
2.1550 |
1.0961 |
2.7920 |
1.0924 |
3.4873 |
1.0939 |
2.7962 |
| C4 |
2.7242 |
1.5178 |
2.5397 |
| 2.1550 |
2.7920 |
1.0961 |
3.4873 |
1.0924 |
2.7962 |
1.0939 |
| H5 |
2.3356 |
1.0930 |
2.1550 |
2.1550 |
| 2.5065 |
2.5065 |
2.4868 |
2.4868 |
3.0673 |
3.0673 |
| H6 |
3.7026 |
2.1479 |
1.0961 |
2.7920 |
2.5065 |
| 2.5963 |
1.7752 |
3.7900 |
1.7754 |
3.1499 |
| H7 |
3.7026 |
2.1479 |
2.7920 |
1.0961 |
2.5065 |
2.5963 |
| 3.7900 |
1.7752 |
3.1499 |
1.7754 |
| H8 |
2.8995 |
2.1684 |
1.0924 |
3.4873 |
2.4868 |
1.7752 |
3.7900 |
| 4.3187 |
1.7739 |
3.7958 |
| H9 |
2.8995 |
2.1684 |
3.4873 |
1.0924 |
2.4868 |
3.7900 |
1.7752 |
4.3187 |
| 3.7958 |
1.7739 |
| H10 |
2.9489 |
2.1632 |
1.0939 |
2.7962 |
3.0673 |
1.7754 |
3.1499 |
1.7739 |
3.7958 |
| 2.6075 |
| H11 |
2.9489 |
2.1632 |
2.7962 |
1.0939 |
3.0673 |
3.1499 |
1.7754 |
3.7958 |
1.7739 |
2.6075 |
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Maximum atom distance is 4.3187Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.226 |
|
Cl1 |
C2 |
C4 |
109.226 |
|
C3 |
C2 |
C4 |
113.569 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.736 |
|
C2 |
C3 |
H6 |
109.450 |
|
C2 |
C3 |
H8 |
111.302 |
|
C2 |
C3 |
H10 |
110.800 |
|
C2 |
C4 |
H7 |
109.450 |
|
C2 |
C4 |
H9 |
111.302 |
|
C2 |
C4 |
H11 |
110.800 |
|
C3 |
C2 |
H5 |
110.200 |
|
C4 |
C2 |
H5 |
110.200 |
|
H6 |
C3 |
H8 |
108.416 |
|
H6 |
C3 |
H10 |
108.328 |
|
H7 |
C4 |
H9 |
108.416 |
|
H7 |
C4 |
H11 |
108.328 |
|
H8 |
C3 |
H10 |
108.464 |
|
H9 |
C4 |
H11 |
108.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.