|
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 C3H5Cl (1-chloro-1-propene(Z))
1A' CS
1910171554
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2- INChIKey=OWXJKYNZGFSVRC-IHWYPQMZSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9201 |
0.0000 |
|
-0.1308 |
-0.9107 |
0.0000 |
| C2 |
-1.2440 |
0.4264 |
0.0000 |
|
1.1707 |
-0.5990 |
0.0000 |
| C3 |
-1.6577 |
-1.0105 |
0.0000 |
|
1.7846 |
0.7644 |
0.0000 |
| Cl4 |
1.4452 |
-0.0598 |
0.0000 |
|
-1.4220 |
0.2647 |
0.0000 |
| H5 |
0.2288 |
1.9861 |
0.0000 |
|
-0.5089 |
-1.9334 |
0.0000 |
| H6 |
-2.0437 |
1.1771 |
0.0000 |
|
1.8555 |
-1.4558 |
0.0000 |
| H7 |
-0.7884 |
-1.6831 |
0.0000 |
|
1.0197 |
1.5539 |
0.0000 |
| H8 |
-2.2773 |
-1.2395 |
0.8847 |
|
2.4305 |
0.9030 |
0.8847 |
| H9 |
-2.2773 |
-1.2395 |
-0.8847 |
|
2.4305 |
0.9030 |
-0.8847 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3384 |
2.5446 |
1.7461 |
1.0903 |
2.0598 |
2.7200 |
3.2608 |
3.2608 |
| C2 |
1.3384 |
|
1.4952 |
2.7328 |
2.1451 |
1.0969 |
2.1582 |
2.1508 |
2.1508 |
| C3 |
2.5446 |
1.4952 |
| 3.2453 |
3.5409 |
2.2214 |
1.0992 |
1.1041 |
1.1041 |
| Cl4 |
1.7461 |
2.7328 |
3.2453 |
| 2.3802 |
3.7017 |
2.7611 |
4.0040 |
4.0040 |
| H5 |
1.0903 |
2.1451 |
3.5409 |
2.3802 |
| 2.4122 |
3.8076 |
4.1794 |
4.1794 |
| H6 |
2.0598 |
1.0969 |
2.2214 |
3.7017 |
2.4122 |
| 3.1236 |
2.5841 |
2.5841 |
| H7 |
2.7200 |
2.1582 |
1.0992 |
2.7611 |
3.8076 |
3.1236 |
| 1.7879 |
1.7879 |
| H8 |
3.2608 |
2.1508 |
1.1041 |
4.0040 |
4.1794 |
2.5841 |
1.7879 |
| 1.7695 |
| H9 |
3.2608 |
2.1508 |
1.1041 |
4.0040 |
4.1794 |
2.5841 |
1.7879 |
1.7695 |
|
Maximum atom distance is 4.1794Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.711 |
|
C2 |
C1 |
Cl4 |
124.215 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.163 |
|
C2 |
C1 |
H5 |
123.758 |
|
C2 |
C3 |
H7 |
111.667 |
|
C2 |
C3 |
H8 |
110.772 |
|
C2 |
C3 |
H9 |
110.772 |
|
C3 |
C2 |
H6 |
117.126 |
|
Cl4 |
C1 |
H5 |
112.027 |
|
H7 |
C3 |
H8 |
108.473 |
|
H7 |
C3 |
H9 |
108.473 |
|
H8 |
C3 |
H9 |
106.505 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.