|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
B3PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8881 |
1.0259 |
0.0000 |
|
1.3562 |
0.0000 |
-0.0450 |
| C2 |
0.5683 |
-0.0734 |
0.0000 |
|
-0.4146 |
0.0000 |
0.3955 |
| C3 |
0.5683 |
-0.9064 |
1.2700 |
|
-1.0621 |
1.2700 |
-0.1285 |
| C4 |
0.5683 |
-0.9064 |
-1.2700 |
|
-1.0621 |
-1.2700 |
-0.1285 |
| H5 |
1.4187 |
0.6141 |
0.0000 |
|
-0.4152 |
0.0000 |
1.4891 |
| H6 |
1.4692 |
-1.5308 |
1.2955 |
|
-2.1142 |
1.2955 |
0.1790 |
| H7 |
1.4692 |
-1.5308 |
-1.2955 |
|
-2.1142 |
-1.2955 |
0.1790 |
| H8 |
0.5624 |
-0.2741 |
2.1613 |
|
-0.5668 |
2.1613 |
0.2647 |
| H9 |
0.5624 |
-0.2741 |
-2.1613 |
|
-0.5668 |
-2.1613 |
0.2647 |
| H10 |
-0.3065 |
-1.5630 |
1.3048 |
|
-1.0221 |
1.3048 |
-1.2216 |
| H11 |
-0.3065 |
-1.5630 |
-1.3048 |
|
-1.0221 |
-1.3048 |
-1.2216 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8247 |
2.7327 |
2.7327 |
2.3433 |
3.7110 |
3.7110 |
2.9095 |
2.9095 |
2.9569 |
2.9569 |
| C2 |
1.8247 |
|
1.5188 |
1.5188 |
1.0935 |
2.1480 |
2.1480 |
2.1706 |
2.1706 |
2.1649 |
2.1649 |
| C3 |
2.7327 |
1.5188 |
| 2.5399 |
2.1559 |
1.0964 |
2.7898 |
1.0929 |
3.4890 |
1.0944 |
2.7975 |
| C4 |
2.7327 |
1.5188 |
2.5399 |
| 2.1559 |
2.7898 |
1.0964 |
3.4890 |
1.0929 |
2.7975 |
1.0944 |
| H5 |
2.3433 |
1.0935 |
2.1559 |
2.1559 |
| 2.5062 |
2.5062 |
2.4886 |
2.4886 |
3.0690 |
3.0690 |
| H6 |
3.7110 |
2.1480 |
1.0964 |
2.7898 |
2.5062 |
| 2.5910 |
1.7752 |
3.7883 |
1.7760 |
3.1490 |
| H7 |
3.7110 |
2.1480 |
2.7898 |
1.0964 |
2.5062 |
2.5910 |
| 3.7883 |
1.7752 |
3.1490 |
1.7760 |
| H8 |
2.9095 |
2.1706 |
1.0929 |
3.4890 |
2.4886 |
1.7752 |
3.7883 |
| 4.3226 |
1.7748 |
3.7987 |
| H9 |
2.9095 |
2.1706 |
3.4890 |
1.0929 |
2.4886 |
3.7883 |
1.7752 |
4.3226 |
| 3.7987 |
1.7748 |
| H10 |
2.9569 |
2.1649 |
1.0944 |
2.7975 |
3.0690 |
1.7760 |
3.1490 |
1.7748 |
3.7987 |
| 2.6097 |
| H11 |
2.9569 |
2.1649 |
2.7975 |
1.0944 |
3.0690 |
3.1490 |
1.7760 |
3.7987 |
1.7748 |
2.6097 |
|
Maximum atom distance is 4.3226Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.294 |
|
Cl1 |
C2 |
C4 |
109.294 |
|
C3 |
C2 |
C4 |
113.477 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.791 |
|
C2 |
C3 |
H6 |
109.379 |
|
C2 |
C3 |
H8 |
111.385 |
|
C2 |
C3 |
H10 |
110.837 |
|
C2 |
C4 |
H7 |
109.379 |
|
C2 |
C4 |
H9 |
111.385 |
|
C2 |
C4 |
H11 |
110.837 |
|
C3 |
C2 |
H5 |
110.170 |
|
C4 |
C2 |
H5 |
110.170 |
|
H6 |
C3 |
H8 |
108.359 |
|
H6 |
C3 |
H10 |
108.326 |
|
H7 |
C4 |
H9 |
108.359 |
|
H7 |
C4 |
H11 |
108.326 |
|
H8 |
C3 |
H10 |
108.471 |
|
H9 |
C4 |
H11 |
108.471 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.