|
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 CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)
1A' CS
1910171554
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 INChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N
TPSSh/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3285 |
1.8870 |
0.0000 |
|
0.5405 |
-1.8376 |
0.0000 |
C2 |
0.0000 |
0.5867 |
0.0000 |
|
0.0666 |
-0.5829 |
0.0000 |
C3 |
1.3724 |
0.0882 |
0.0000 |
|
-1.3535 |
-0.2434 |
0.0000 |
C4 |
1.7608 |
-1.1940 |
0.0000 |
|
-1.8849 |
0.9864 |
0.0000 |
Cl5 |
-1.2887 |
-0.6168 |
0.0000 |
|
1.2104 |
0.7591 |
0.0000 |
H6 |
0.4578 |
2.6352 |
0.0000 |
|
-0.1557 |
-2.6701 |
0.0000 |
H7 |
-1.3564 |
2.2259 |
0.0000 |
|
1.6003 |
-2.0576 |
0.0000 |
H8 |
2.1195 |
0.8800 |
0.0000 |
|
-2.0059 |
-1.1149 |
0.0000 |
H9 |
2.8136 |
-1.4542 |
0.0000 |
|
-2.9605 |
1.1255 |
0.0000 |
H10 |
1.0447 |
-2.0086 |
0.0000 |
|
-1.2659 |
1.8771 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3412 |
2.4756 |
3.7226 |
2.6817 |
1.0853 |
1.0824 |
2.6470 |
4.5865 |
4.1306 |
C2 |
1.3412 |
|
1.4601 |
2.5043 |
1.7633 |
2.0990 |
2.1277 |
2.1397 |
3.4759 |
2.7977 |
C3 |
2.4756 |
1.4601 |
|
1.3398 |
2.7529 |
2.7062 |
3.4665 |
1.0886 |
2.1109 |
2.1223 |
C4 |
3.7226 |
2.5043 |
1.3398 |
| 3.1036 |
4.0448 |
4.6274 |
2.1048 |
1.0845 |
1.0846 |
Cl5 |
2.6817 |
1.7633 |
2.7529 |
3.1036 |
| 3.6913 |
2.8436 |
3.7224 |
4.1869 |
2.7170 |
H6 |
1.0853 |
2.0990 |
2.7062 |
4.0448 |
3.6913 |
| 1.8598 |
2.4170 |
4.7194 |
4.6808 |
H7 |
1.0824 |
2.1277 |
3.4665 |
4.6274 |
2.8436 |
1.8598 |
| 3.7274 |
5.5617 |
4.8680 |
H8 |
2.6470 |
2.1397 |
1.0886 |
2.1048 |
3.7224 |
2.4170 |
3.7274 |
| 2.4352 |
3.0821 |
H9 |
4.5865 |
3.4759 |
2.1109 |
1.0845 |
4.1869 |
4.7194 |
5.5617 |
2.4352 |
| 1.8538 |
H10 |
4.1306 |
2.7977 |
2.1223 |
1.0846 |
2.7170 |
4.6808 |
4.8680 |
3.0821 |
1.8538 |
|
Maximum atom distance is 5.5617Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.138 |
|
C1 |
C2 |
Cl5 |
118.867 |
C2 |
C3 |
C4 |
126.814 |
|
C3 |
C2 |
Cl5 |
116.995 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
119.402 |
|
C2 |
C1 |
H7 |
122.421 |
C2 |
C3 |
H8 |
113.374 |
|
C3 |
C4 |
H9 |
120.734 |
C3 |
C4 |
H10 |
121.831 |
|
C4 |
C3 |
H8 |
119.812 |
H6 |
C1 |
H7 |
118.176 |
|
H9 |
C4 |
H10 |
117.435 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.