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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 CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+ INChIKey=YTKRILODNOEEPX-NSCUHMNNSA-N
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2191 |
-1.0538 |
0.0000 |
|
-2.4162 |
-0.4440 |
0.0000 |
| H2 |
-2.7192 |
-0.0822 |
0.0000 |
|
-2.6479 |
0.6240 |
0.0000 |
| H3 |
-2.5657 |
-1.6102 |
0.8809 |
|
-2.8949 |
-0.8917 |
0.8809 |
| H4 |
-2.5657 |
-1.6102 |
-0.8809 |
|
-2.8949 |
-0.8917 |
-0.8809 |
| C5 |
0.0000 |
0.1752 |
0.0000 |
|
0.0453 |
0.1692 |
0.0000 |
| H6 |
-0.1815 |
-1.8949 |
0.0000 |
|
-0.6654 |
-1.7834 |
0.0000 |
| C7 |
-0.7198 |
-0.9496 |
0.0000 |
|
-0.9409 |
-0.7311 |
0.0000 |
| H8 |
-0.0874 |
2.1303 |
0.8827 |
|
0.4666 |
2.0805 |
0.8827 |
| H9 |
-0.0874 |
2.1303 |
-0.8827 |
|
0.4666 |
2.0805 |
-0.8827 |
| C10 |
-0.4640 |
1.6002 |
0.0000 |
|
-0.0343 |
1.6658 |
0.0000 |
| Cl11 |
1.7753 |
0.0378 |
0.0000 |
|
1.7246 |
-0.4227 |
0.0000 |
| H12 |
-1.5552 |
1.6618 |
0.0000 |
|
-1.0724 |
2.0075 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.0928 |
1.0980 |
1.0980 |
2.5367 |
2.2043 |
1.5029 |
3.9322 |
3.9322 |
3.1819 |
4.1408 |
2.7956 |
| H2 |
1.0928 |
| 1.7704 |
1.7704 |
2.7313 |
3.1186 |
2.1794 |
3.5497 |
3.5497 |
2.8136 |
4.4960 |
2.0967 |
| H3 |
1.0980 |
1.7704 |
| 1.7619 |
3.2475 |
2.5576 |
2.1494 |
4.4870 |
4.8212 |
3.9370 |
4.7261 |
3.5360 |
| H4 |
1.0980 |
1.7704 |
1.7619 |
| 3.2475 |
2.5576 |
2.1494 |
4.8212 |
4.4870 |
3.9370 |
4.7261 |
3.5360 |
| C5 |
2.5367 |
2.7313 |
3.2475 |
3.2475 |
| 2.0780 |
1.3354 |
2.1470 |
2.1470 |
1.4987 |
1.7806 |
2.1514 |
| H6 |
2.2043 |
3.1186 |
2.5576 |
2.5576 |
2.0780 |
|
1.0878 |
4.1219 |
4.1219 |
3.5065 |
2.7503 |
3.8127 |
| C7 |
1.5029 |
2.1794 |
2.1494 |
2.1494 |
1.3354 |
1.0878 |
| 3.2657 |
3.2657 |
2.5626 |
2.6834 |
2.7417 |
| H8 |
3.9322 |
3.5497 |
4.4870 |
4.8212 |
2.1470 |
4.1219 |
3.2657 |
| 1.7653 |
1.0963 |
2.9372 |
1.7757 |
| H9 |
3.9322 |
3.5497 |
4.8212 |
4.4870 |
2.1470 |
4.1219 |
3.2657 |
1.7653 |
|
1.0963 |
2.9372 |
1.7757 |
| C10 |
3.1819 |
2.8136 |
3.9370 |
3.9370 |
1.4987 |
3.5065 |
2.5626 |
1.0963 |
1.0963 |
| 2.7305 |
1.0929 |
| Cl11 |
4.1408 |
4.4960 |
4.7261 |
4.7261 |
1.7806 |
2.7503 |
2.6834 |
2.9372 |
2.9372 |
2.7305 |
| 3.7053 |
| H12 |
2.7956 |
2.0967 |
3.5360 |
3.5360 |
2.1514 |
3.8127 |
2.7417 |
1.7757 |
1.7757 |
1.0929 |
3.7053 |
|
Maximum atom distance is 4.8212Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
C5 |
126.598 |
|
C7 |
C5 |
C10 |
129.346 |
|
C7 |
C5 |
Cl11 |
118.195 |
|
C10 |
C5 |
Cl11 |
112.460 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H6 |
115.682 |
|
H2 |
C1 |
H3 |
107.821 |
|
H2 |
C1 |
H4 |
107.821 |
|
H2 |
C1 |
C7 |
113.255 |
|
H3 |
C1 |
H4 |
106.695 |
|
H3 |
C1 |
C7 |
110.491 |
|
H4 |
C1 |
C7 |
110.491 |
|
C5 |
C7 |
H6 |
117.721 |
|
C5 |
C10 |
H8 |
110.697 |
|
C5 |
C10 |
H9 |
110.697 |
|
C5 |
C10 |
H12 |
111.264 |
|
H8 |
C10 |
H9 |
107.243 |
|
H8 |
C10 |
H12 |
108.404 |
|
H9 |
C10 |
H12 |
108.404 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.