|
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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5816 |
0.0000 |
|
-0.0733 |
0.5770 |
0.0000 |
| C2 |
0.9014 |
-0.6372 |
0.0000 |
|
0.9744 |
-0.5186 |
0.0000 |
| C3 |
2.3727 |
-0.2334 |
0.0000 |
|
2.3832 |
0.0674 |
0.0000 |
| Cl4 |
-1.7404 |
0.1314 |
0.0000 |
|
-1.7431 |
-0.0889 |
0.0000 |
| H5 |
0.1614 |
1.1981 |
0.8876 |
|
0.0091 |
1.2088 |
0.8876 |
| H6 |
0.1614 |
1.1981 |
-0.8876 |
|
0.0091 |
1.2088 |
-0.8876 |
| H7 |
0.6756 |
-1.2506 |
-0.8794 |
|
0.8277 |
-1.1555 |
-0.8794 |
| H8 |
0.6756 |
-1.2506 |
0.8794 |
|
0.8277 |
-1.1555 |
0.8794 |
| H9 |
3.0178 |
-1.1169 |
0.0000 |
|
3.1345 |
-0.7277 |
0.0000 |
| H10 |
2.6252 |
0.3610 |
-0.8850 |
|
2.5588 |
0.6888 |
-0.8850 |
| H11 |
2.6252 |
0.3610 |
0.8850 |
|
2.5588 |
0.6888 |
0.8850 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5159 |
2.5088 |
1.7977 |
1.0927 |
1.0927 |
2.1417 |
2.1417 |
3.4629 |
2.7791 |
2.7791 |
| C2 |
1.5159 |
|
1.5257 |
2.7513 |
2.1688 |
2.1688 |
1.0957 |
1.0957 |
2.1701 |
2.1797 |
2.1797 |
| C3 |
2.5088 |
1.5257 |
| 4.1292 |
2.7797 |
2.7797 |
2.1652 |
2.1652 |
1.0939 |
1.0955 |
1.0955 |
| Cl4 |
1.7977 |
2.7513 |
4.1292 |
| 2.3542 |
2.3542 |
2.9189 |
2.9189 |
4.9192 |
4.4603 |
4.4603 |
| H5 |
1.0927 |
2.1688 |
2.7797 |
2.3542 |
| 1.7752 |
3.0631 |
2.5021 |
3.7823 |
3.1485 |
2.6021 |
| H6 |
1.0927 |
2.1688 |
2.7797 |
2.3542 |
1.7752 |
| 2.5021 |
3.0631 |
3.7823 |
2.6021 |
3.1485 |
| H7 |
2.1417 |
1.0957 |
2.1652 |
2.9189 |
3.0631 |
2.5021 |
| 1.7588 |
2.5055 |
2.5295 |
3.0840 |
| H8 |
2.1417 |
1.0957 |
2.1652 |
2.9189 |
2.5021 |
3.0631 |
1.7588 |
| 2.5055 |
3.0840 |
2.5295 |
| H9 |
3.4629 |
2.1701 |
1.0939 |
4.9192 |
3.7823 |
3.7823 |
2.5055 |
2.5055 |
| 1.7667 |
1.7667 |
| H10 |
2.7791 |
2.1797 |
1.0955 |
4.4603 |
3.1485 |
2.6021 |
2.5295 |
3.0840 |
1.7667 |
| 1.7699 |
| H11 |
2.7791 |
2.1797 |
1.0955 |
4.4603 |
2.6021 |
3.1485 |
3.0840 |
2.5295 |
1.7667 |
1.7699 |
|
Maximum atom distance is 4.9192Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.136 |
|
C2 |
C1 |
Cl4 |
111.978 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.122 |
|
C1 |
C2 |
H8 |
109.122 |
|
C2 |
C1 |
H5 |
111.455 |
|
C2 |
C1 |
H6 |
111.455 |
|
C2 |
C3 |
H9 |
110.791 |
|
C2 |
C3 |
H10 |
111.460 |
|
C2 |
C3 |
H11 |
111.460 |
|
C3 |
C2 |
H7 |
110.296 |
|
C3 |
C2 |
H8 |
110.296 |
|
Cl4 |
C1 |
H5 |
106.516 |
|
Cl4 |
C1 |
H6 |
106.516 |
|
H5 |
C1 |
H6 |
108.654 |
|
H7 |
C2 |
H8 |
106.758 |
|
H9 |
C3 |
H10 |
107.592 |
|
H9 |
C3 |
H11 |
107.592 |
|
H10 |
C3 |
H11 |
107.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.