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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9542 |
-1.3985 |
0.0000 |
|
-2.2239 |
-0.9106 |
0.0000 |
| H2 |
-2.6135 |
-0.5651 |
0.0000 |
|
-2.6734 |
0.0523 |
0.0000 |
| H3 |
-2.1663 |
-2.0072 |
0.8639 |
|
-2.5705 |
-1.4541 |
0.8639 |
| H4 |
-2.1663 |
-2.0072 |
-0.8639 |
|
-2.5705 |
-1.4541 |
-0.8639 |
| C5 |
0.0000 |
0.2007 |
0.0000 |
|
0.0463 |
0.1953 |
0.0000 |
| H6 |
0.1214 |
-1.7987 |
0.0000 |
|
-0.2963 |
-1.7783 |
0.0000 |
| C7 |
-0.5367 |
-1.0162 |
0.0000 |
|
-0.7564 |
-0.8652 |
0.0000 |
| H8 |
-0.4121 |
2.0494 |
0.8892 |
|
0.0713 |
2.0892 |
0.8892 |
| H9 |
-0.4121 |
2.0494 |
-0.8892 |
|
0.0713 |
2.0892 |
-0.8892 |
| C10 |
-0.6908 |
1.4872 |
0.0000 |
|
-0.3295 |
1.6064 |
0.0000 |
| Cl11 |
1.6762 |
0.3094 |
0.0000 |
|
1.7024 |
-0.0852 |
0.0000 |
| H12 |
-1.7573 |
1.3805 |
0.0000 |
|
-1.3919 |
1.7483 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.0627 |
1.0779 |
1.0779 |
2.5252 |
2.1139 |
1.4682 |
3.8804 |
3.8804 |
3.1502 |
4.0121 |
2.7860 |
| H2 |
1.0627 |
| 1.7396 |
1.7396 |
2.7234 |
3.0003 |
2.1253 |
3.5317 |
3.5317 |
2.8122 |
4.3780 |
2.1256 |
| H3 |
1.0779 |
1.7396 |
| 1.7278 |
3.2116 |
2.4543 |
2.0938 |
4.4198 |
4.7547 |
3.8903 |
4.5693 |
3.5200 |
| H4 |
1.0779 |
1.7396 |
1.7278 |
| 3.2116 |
2.4543 |
2.0938 |
4.7547 |
4.4198 |
3.8903 |
4.5693 |
3.5200 |
| C5 |
2.5252 |
2.7234 |
3.2116 |
3.2116 |
| 2.0031 |
1.3300 |
2.0924 |
2.0924 |
1.4602 |
1.6798 |
2.1166 |
| H6 |
2.1139 |
3.0003 |
2.4543 |
2.4543 |
2.0031 |
|
1.0224 |
3.9854 |
3.9854 |
3.3848 |
2.6194 |
3.6928 |
| C7 |
1.4682 |
2.1253 |
2.0938 |
2.0938 |
1.3300 |
1.0224 |
| 3.1945 |
3.1945 |
2.5082 |
2.5796 |
2.6897 |
| H8 |
3.8804 |
3.5317 |
4.4198 |
4.7547 |
2.0924 |
3.9854 |
3.1945 |
| 1.7784 |
1.0883 |
2.8600 |
1.7458 |
| H9 |
3.8804 |
3.5317 |
4.7547 |
4.4198 |
2.0924 |
3.9854 |
3.1945 |
1.7784 |
|
1.0883 |
2.8600 |
1.7458 |
| C10 |
3.1502 |
2.8122 |
3.8903 |
3.8903 |
1.4602 |
3.3848 |
2.5082 |
1.0883 |
1.0883 |
| 2.6439 |
1.0718 |
| Cl11 |
4.0121 |
4.3780 |
4.5693 |
4.5693 |
1.6798 |
2.6194 |
2.5796 |
2.8600 |
2.8600 |
2.6439 |
| 3.5967 |
| H12 |
2.7860 |
2.1256 |
3.5200 |
3.5200 |
2.1166 |
3.6928 |
2.6897 |
1.7458 |
1.7458 |
1.0718 |
3.5967 |
|
Maximum atom distance is 4.7547Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
C5 |
128.890 |
|
C7 |
C5 |
C10 |
127.969 |
|
C7 |
C5 |
Cl11 |
117.506 |
|
C10 |
C5 |
Cl11 |
114.525 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H6 |
114.972 |
|
H2 |
C1 |
H3 |
108.715 |
|
H2 |
C1 |
H4 |
108.715 |
|
H2 |
C1 |
C7 |
113.252 |
|
H3 |
C1 |
H4 |
106.543 |
|
H3 |
C1 |
C7 |
109.694 |
|
H4 |
C1 |
C7 |
109.694 |
|
C5 |
C7 |
H6 |
116.138 |
|
C5 |
C10 |
H8 |
109.509 |
|
C5 |
C10 |
H9 |
109.509 |
|
C5 |
C10 |
H12 |
112.520 |
|
H8 |
C10 |
H9 |
109.576 |
|
H8 |
C10 |
H12 |
107.837 |
|
H9 |
C10 |
H12 |
107.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.