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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B1B95/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2997 |
1.8711 |
0.0000 |
|
-0.7676 |
1.7325 |
0.0000 |
| C2 |
0.0000 |
0.5773 |
0.0000 |
|
-0.1474 |
0.5581 |
0.0000 |
| C3 |
1.3596 |
0.0686 |
0.0000 |
|
1.2970 |
0.4136 |
0.0000 |
| C4 |
1.7221 |
-1.2075 |
0.0000 |
|
1.9734 |
-0.7276 |
0.0000 |
| Cl5 |
-1.2790 |
-0.5905 |
0.0000 |
|
-1.0858 |
-0.8976 |
0.0000 |
| H6 |
0.4981 |
2.5987 |
0.0000 |
|
-0.1822 |
2.6398 |
0.0000 |
| H7 |
-1.3176 |
2.2238 |
0.0000 |
|
-1.8419 |
1.8135 |
0.0000 |
| H8 |
2.1149 |
0.8448 |
0.0000 |
|
1.8290 |
1.3570 |
0.0000 |
| H9 |
2.7650 |
-1.4841 |
0.0000 |
|
3.0523 |
-0.7286 |
0.0000 |
| H10 |
0.9912 |
-2.0018 |
0.0000 |
|
1.4696 |
-1.6822 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3281 |
2.4500 |
3.6831 |
2.6493 |
1.0797 |
1.0773 |
2.6237 |
4.5442 |
4.0824 |
| C2 |
1.3281 |
|
1.4517 |
2.4801 |
1.7320 |
2.0819 |
2.1088 |
2.1318 |
3.4488 |
2.7630 |
| C3 |
2.4500 |
1.4517 |
|
1.3266 |
2.7197 |
2.6728 |
3.4369 |
1.0830 |
2.0943 |
2.1029 |
| C4 |
3.6831 |
2.4801 |
1.3266 |
| 3.0639 |
3.9982 |
4.5840 |
2.0896 |
1.0790 |
1.0794 |
| Cl5 |
2.6493 |
1.7320 |
2.7197 |
3.0639 |
| 3.6509 |
2.8145 |
3.6850 |
4.1416 |
2.6732 |
| H6 |
1.0797 |
2.0819 |
2.6728 |
3.9982 |
3.6509 |
| 1.8540 |
2.3855 |
4.6699 |
4.6269 |
| H7 |
1.0773 |
2.1088 |
3.4369 |
4.5840 |
2.8145 |
1.8540 |
| 3.6991 |
5.5150 |
4.8152 |
| H8 |
2.6237 |
2.1318 |
1.0830 |
2.0896 |
3.6850 |
2.3855 |
3.6991 |
| 2.4179 |
3.0604 |
| H9 |
4.5442 |
3.4488 |
2.0943 |
1.0790 |
4.1416 |
4.6699 |
5.5150 |
2.4179 |
| 1.8478 |
| H10 |
4.0824 |
2.7630 |
2.1029 |
1.0794 |
2.6732 |
4.6269 |
4.8152 |
3.0604 |
1.8478 |
|
Maximum atom distance is 5.5150Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.553 |
|
C1 |
C2 |
Cl5 |
119.356 |
|
C2 |
C3 |
C4 |
126.368 |
|
C3 |
C2 |
Cl5 |
117.091 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
119.327 |
|
C2 |
C1 |
H7 |
122.149 |
|
C2 |
C3 |
H8 |
113.706 |
|
C3 |
C4 |
H9 |
120.706 |
|
C3 |
C4 |
H10 |
121.527 |
|
C4 |
C3 |
H8 |
119.927 |
|
H6 |
C1 |
H7 |
118.524 |
|
H9 |
C4 |
H10 |
117.767 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.