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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
HF/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4262 |
-0.4706 |
0.0000 |
|
-2.4268 |
-0.4677 |
0.0000 |
| H2 |
-2.6657 |
0.5826 |
0.0000 |
|
-2.6650 |
0.5857 |
0.0000 |
| H3 |
-2.8795 |
-0.9235 |
0.8758 |
|
-2.8806 |
-0.9201 |
0.8758 |
| H4 |
-2.8795 |
-0.9235 |
-0.8758 |
|
-2.8806 |
-0.9201 |
-0.8758 |
| C5 |
0.0000 |
0.1797 |
0.0000 |
|
0.0002 |
0.1797 |
0.0000 |
| H6 |
-0.6493 |
-1.7646 |
0.0000 |
|
-0.6513 |
-1.7639 |
0.0000 |
| C7 |
-0.9388 |
-0.7317 |
0.0000 |
|
-0.9396 |
-0.7306 |
0.0000 |
| H8 |
0.4338 |
2.0694 |
0.8766 |
|
0.4362 |
2.0689 |
0.8766 |
| H9 |
0.4338 |
2.0694 |
-0.8766 |
|
0.4362 |
2.0689 |
-0.8766 |
| C10 |
-0.0654 |
1.6736 |
0.0000 |
|
-0.0635 |
1.6737 |
0.0000 |
| Cl11 |
1.7576 |
-0.4137 |
0.0000 |
|
1.7571 |
-0.4157 |
0.0000 |
| H12 |
-1.0905 |
2.0163 |
0.0000 |
|
-1.0882 |
2.0176 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.0800 |
1.0852 |
1.0852 |
2.5118 |
2.1982 |
1.5102 |
3.9242 |
3.9242 |
3.1892 |
4.1842 |
2.8229 |
| H2 |
1.0800 |
| 1.7552 |
1.7552 |
2.6959 |
3.0944 |
2.1701 |
3.5477 |
3.5477 |
2.8199 |
4.5341 |
2.1300 |
| H3 |
1.0852 |
1.7552 |
| 1.7516 |
3.2056 |
2.5394 |
2.1378 |
4.4649 |
4.7965 |
3.9282 |
4.7466 |
3.5510 |
| H4 |
1.0852 |
1.7552 |
1.7516 |
| 3.2056 |
2.5394 |
2.1378 |
4.7965 |
4.4649 |
3.9282 |
4.7466 |
3.5510 |
| C5 |
2.5118 |
2.6959 |
3.2056 |
3.2056 |
| 2.0499 |
1.3084 |
2.1278 |
2.1278 |
1.4954 |
1.8551 |
2.1360 |
| H6 |
2.1982 |
3.0944 |
2.5394 |
2.5394 |
2.0499 |
|
1.0728 |
4.0794 |
4.0794 |
3.4875 |
2.7601 |
3.8066 |
| C7 |
1.5102 |
2.1701 |
2.1378 |
2.1378 |
1.3084 |
1.0728 |
| 3.2401 |
3.2401 |
2.5590 |
2.7151 |
2.7522 |
| H8 |
3.9242 |
3.5477 |
4.4649 |
4.7965 |
2.1278 |
4.0794 |
3.2401 |
| 1.7532 |
1.0837 |
2.9473 |
1.7592 |
| H9 |
3.9242 |
3.5477 |
4.7965 |
4.4649 |
2.1278 |
4.0794 |
3.2401 |
1.7532 |
|
1.0837 |
2.9473 |
1.7592 |
| C10 |
3.1892 |
2.8199 |
3.9282 |
3.9282 |
1.4954 |
3.4875 |
2.5590 |
1.0837 |
1.0837 |
| 2.7714 |
1.0809 |
| Cl11 |
4.1842 |
4.5341 |
4.7466 |
4.7466 |
1.8551 |
2.7601 |
2.7151 |
2.9473 |
2.9473 |
2.7714 |
| 3.7439 |
| H12 |
2.8229 |
2.1300 |
3.5510 |
3.5510 |
2.1360 |
3.8066 |
2.7522 |
1.7592 |
1.7592 |
1.0809 |
3.7439 |
|
Maximum atom distance is 4.7965Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
C5 |
125.893 |
|
C7 |
C5 |
C10 |
131.642 |
|
C7 |
C5 |
Cl11 |
117.196 |
|
C10 |
C5 |
Cl11 |
111.163 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H6 |
115.612 |
|
H2 |
C1 |
H3 |
108.321 |
|
H2 |
C1 |
H4 |
108.321 |
|
H2 |
C1 |
C7 |
112.767 |
|
H3 |
C1 |
H4 |
107.615 |
|
H3 |
C1 |
C7 |
109.833 |
|
H4 |
C1 |
C7 |
109.833 |
|
C5 |
C7 |
H6 |
118.495 |
|
C5 |
C10 |
H8 |
110.163 |
|
C5 |
C10 |
H9 |
110.163 |
|
C5 |
C10 |
H12 |
110.992 |
|
H8 |
C10 |
H9 |
107.983 |
|
H8 |
C10 |
H12 |
108.733 |
|
H9 |
C10 |
H12 |
108.733 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.