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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 CH2ClCH2CH3 (Propane, 1-chloro-)
1A gauche
1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1783 |
0.8880 |
0.3072 |
|
-0.2125 |
0.8838 |
0.2975 |
| C2 |
-1.1567 |
0.5651 |
-0.3550 |
|
1.1363 |
0.6042 |
-0.3563 |
| C3 |
-1.8136 |
-0.7246 |
0.1435 |
|
1.8387 |
-0.6551 |
0.1576 |
| Cl4 |
1.4627 |
-0.3480 |
-0.0679 |
|
-1.4484 |
-0.4029 |
-0.0699 |
| H5 |
0.5799 |
1.8519 |
-0.0380 |
|
-0.6482 |
1.8285 |
-0.0588 |
| H6 |
0.0917 |
0.9103 |
1.4047 |
|
-0.1313 |
0.9201 |
1.3951 |
| H7 |
-1.8196 |
1.4289 |
-0.1547 |
|
1.7658 |
1.4940 |
-0.1623 |
| H8 |
-1.0156 |
0.5276 |
-1.4493 |
|
1.0013 |
0.5507 |
-1.4507 |
| H9 |
-2.7816 |
-0.8918 |
-0.3547 |
|
2.8143 |
-0.7911 |
-0.3353 |
| H10 |
-1.1718 |
-1.5965 |
-0.0582 |
|
1.2306 |
-1.5522 |
-0.0377 |
| H11 |
-1.9966 |
-0.6847 |
1.2308 |
|
2.0156 |
-0.5976 |
1.2451 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5247 |
2.5681 |
1.8216 |
1.0998 |
1.1012 |
2.1207 |
2.1542 |
3.5166 |
2.8511 |
2.8384 |
| C2 |
1.5247 |
|
1.5308 |
2.7887 |
2.1845 |
2.1850 |
1.1071 |
1.1040 |
2.1824 |
2.1819 |
2.1868 |
| C3 |
2.5681 |
1.5308 |
| 3.3047 |
3.5214 |
2.8096 |
2.1741 |
2.1776 |
1.1014 |
1.1013 |
1.1033 |
| Cl4 |
1.8216 |
2.7887 |
3.3047 |
| 2.3706 |
2.3731 |
3.7334 |
2.9693 |
4.2886 |
2.9153 |
3.7104 |
| H5 |
1.0998 |
2.1845 |
3.5214 |
2.3706 |
| 1.7907 |
2.4393 |
2.5082 |
4.3506 |
3.8678 |
3.8318 |
| H6 |
1.1012 |
2.1850 |
2.8096 |
2.3731 |
1.7907 |
| 2.5207 |
3.0851 |
3.8209 |
3.1655 |
2.6335 |
| H7 |
2.1207 |
1.1071 |
2.1741 |
3.7334 |
2.4393 |
2.5207 |
| 1.7704 |
2.5201 |
3.0954 |
2.5334 |
| H8 |
2.1542 |
1.1040 |
2.1776 |
2.9693 |
2.5082 |
3.0851 |
1.7704 |
| 2.5163 |
2.5439 |
3.1008 |
| H9 |
3.5166 |
2.1824 |
1.1014 |
4.2886 |
4.3506 |
3.8209 |
2.5201 |
2.5163 |
| 1.7821 |
1.7813 |
| H10 |
2.8511 |
2.1819 |
1.1013 |
2.9153 |
3.8678 |
3.1655 |
3.0954 |
2.5439 |
1.7821 |
| 1.7813 |
| H11 |
2.8384 |
2.1868 |
1.1033 |
3.7104 |
3.8318 |
2.6335 |
2.5334 |
3.1008 |
1.7813 |
1.7813 |
|
Maximum atom distance is 4.3506Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.379 |
|
C2 |
C1 |
Cl4 |
112.593 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
106.284 |
|
C1 |
C2 |
H8 |
109.014 |
|
C2 |
C1 |
H5 |
111.657 |
|
C2 |
C1 |
H6 |
111.613 |
|
C2 |
C3 |
H9 |
110.961 |
|
C2 |
C3 |
H10 |
110.929 |
|
C2 |
C3 |
H11 |
111.197 |
|
C3 |
C2 |
H7 |
109.966 |
|
C3 |
C2 |
H8 |
110.431 |
|
Cl4 |
C1 |
H5 |
105.818 |
|
Cl4 |
C1 |
H6 |
105.924 |
|
H5 |
C1 |
H6 |
108.894 |
|
H7 |
C2 |
H8 |
106.394 |
|
H9 |
C3 |
H10 |
108.012 |
|
H9 |
C3 |
H11 |
107.789 |
|
H10 |
C3 |
H11 |
107.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.