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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 CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)
1A' CS
1910171554
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 INChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N
G3MP2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.2990 |
1.8858 |
0.0000 |
C2 |
0.0000 |
0.5779 |
0.0000 |
C3 |
1.3689 |
0.0711 |
0.0000 |
C4 |
1.7375 |
-1.2175 |
0.0000 |
Cl5 |
-1.2913 |
-0.5943 |
0.0000 |
H6 |
0.5006 |
2.6189 |
0.0000 |
H7 |
-1.3212 |
2.2431 |
0.0000 |
H8 |
2.1303 |
0.8495 |
0.0000 |
H9 |
2.7867 |
-1.4901 |
0.0000 |
H10 |
1.0123 |
-2.0228 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3416 |
2.4647 |
3.7119 |
2.6712 |
1.0848 |
1.0828 |
2.6411 |
4.5736 |
4.1227 |
C2 |
1.3416 |
|
1.4597 |
2.4985 |
1.7440 |
2.1014 |
2.1257 |
2.1475 |
3.4702 |
2.7908 |
C3 |
2.4647 |
1.4597 |
|
1.3403 |
2.7421 |
2.6916 |
3.4575 |
1.0889 |
2.1089 |
2.1241 |
C4 |
3.7119 |
2.4985 |
1.3403 |
| 3.0922 |
4.0308 |
4.6186 |
2.1040 |
1.0840 |
1.0837 |
Cl5 |
2.6712 |
1.7440 |
2.7421 |
3.0922 |
| 3.6790 |
2.8375 |
3.7137 |
4.1752 |
2.7106 |
H6 |
1.0848 |
2.1014 |
2.6916 |
4.0308 |
3.6790 |
| 1.8601 |
2.4055 |
4.7021 |
4.6698 |
H7 |
1.0828 |
2.1257 |
3.4575 |
4.6186 |
2.8375 |
1.8601 |
| 3.7222 |
5.5508 |
4.8624 |
H8 |
2.6411 |
2.1475 |
1.0889 |
2.1040 |
3.7137 |
2.4055 |
3.7222 |
| 2.4299 |
3.0822 |
H9 |
4.5736 |
3.4702 |
2.1089 |
1.0840 |
4.1752 |
4.7021 |
5.5508 |
2.4299 |
| 1.8527 |
H10 |
4.1227 |
2.7908 |
2.1241 |
1.0837 |
2.7106 |
4.6698 |
4.8624 |
3.0822 |
1.8527 |
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Maximum atom distance is 5.5508Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.