|
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 CH2ClCH2CH3 (Propane, 1-chloro-)
1A' anti
1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5837 |
0.0000 |
|
0.0222 |
-0.5833 |
0.0000 |
| C2 |
0.9057 |
-0.6358 |
0.0000 |
|
-0.9293 |
0.6008 |
0.0000 |
| C3 |
2.3801 |
-0.2314 |
0.0000 |
|
-2.3872 |
0.1406 |
0.0000 |
| Cl4 |
-1.7460 |
0.1287 |
0.0000 |
|
1.7496 |
-0.0621 |
0.0000 |
| H5 |
0.1573 |
1.2011 |
0.8876 |
|
-0.1114 |
-1.2063 |
0.8876 |
| H6 |
0.1573 |
1.2011 |
-0.8876 |
|
-0.1114 |
-1.2063 |
-0.8876 |
| H7 |
0.6812 |
-1.2493 |
-0.8794 |
|
-0.7283 |
1.2224 |
-0.8794 |
| H8 |
0.6812 |
-1.2493 |
0.8794 |
|
-0.7283 |
1.2224 |
0.8794 |
| H9 |
3.0231 |
-1.1164 |
0.0000 |
|
-3.0635 |
1.0004 |
0.0000 |
| H10 |
2.6332 |
0.3625 |
-0.8849 |
|
-2.6175 |
-0.4625 |
-0.8849 |
| H11 |
2.6332 |
0.3625 |
0.8849 |
|
-2.6175 |
-0.4625 |
0.8849 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5191 |
2.5158 |
1.8043 |
1.0926 |
1.0926 |
2.1442 |
2.1442 |
3.4684 |
2.7867 |
2.7867 |
| C2 |
1.5191 |
|
1.5288 |
2.7597 |
2.1731 |
2.1731 |
1.0955 |
1.0955 |
2.1713 |
2.1826 |
2.1826 |
| C3 |
2.5158 |
1.5288 |
| 4.1418 |
2.7895 |
2.7895 |
2.1669 |
2.1669 |
1.0939 |
1.0954 |
1.0954 |
| Cl4 |
1.8043 |
2.7597 |
4.1418 |
| 2.3580 |
2.3580 |
2.9264 |
2.9264 |
4.9290 |
4.4738 |
4.4738 |
| H5 |
1.0926 |
2.1731 |
2.7895 |
2.3580 |
| 1.7752 |
3.0662 |
2.5059 |
3.7910 |
3.1584 |
2.6141 |
| H6 |
1.0926 |
2.1731 |
2.7895 |
2.3580 |
1.7752 |
| 2.5059 |
3.0662 |
3.7910 |
2.6141 |
3.1584 |
| H7 |
2.1442 |
1.0955 |
2.1669 |
2.9264 |
3.0662 |
2.5059 |
| 1.7587 |
2.5051 |
2.5314 |
3.0856 |
| H8 |
2.1442 |
1.0955 |
2.1669 |
2.9264 |
2.5059 |
3.0662 |
1.7587 |
| 2.5051 |
3.0856 |
2.5314 |
| H9 |
3.4684 |
2.1713 |
1.0939 |
4.9290 |
3.7910 |
3.7910 |
2.5051 |
2.5051 |
| 1.7670 |
1.7670 |
| H10 |
2.7867 |
2.1826 |
1.0954 |
4.4738 |
3.1584 |
2.6141 |
2.5314 |
3.0856 |
1.7670 |
| 1.7698 |
| H11 |
2.7867 |
2.1826 |
1.0954 |
4.4738 |
2.6141 |
3.1584 |
3.0856 |
2.5314 |
1.7670 |
1.7698 |
|
Maximum atom distance is 4.9290Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.265 |
|
C2 |
C1 |
Cl4 |
111.994 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.113 |
|
C1 |
C2 |
H8 |
109.113 |
|
C2 |
C1 |
H5 |
111.581 |
|
C2 |
C1 |
H6 |
111.581 |
|
C2 |
C3 |
H9 |
110.666 |
|
C2 |
C3 |
H10 |
111.484 |
|
C2 |
C3 |
H11 |
111.484 |
|
C3 |
C2 |
H7 |
110.228 |
|
C3 |
C2 |
H8 |
110.228 |
|
Cl4 |
C1 |
H5 |
106.368 |
|
Cl4 |
C1 |
H6 |
106.368 |
|
H5 |
C1 |
H6 |
108.660 |
|
H7 |
C2 |
H8 |
106.780 |
|
H9 |
C3 |
H10 |
107.627 |
|
H9 |
C3 |
H11 |
107.627 |
|
H10 |
C3 |
H11 |
107.773 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.