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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
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3871 |
-0.8085 |
0.0000 |
|
2.5201 |
-0.0352 |
0.0000 |
| H2 |
-2.7532 |
0.2292 |
0.0000 |
|
2.5186 |
-1.1356 |
0.0000 |
| H3 |
-2.7945 |
-1.3161 |
0.8916 |
|
3.0736 |
0.3072 |
0.8916 |
| H4 |
-2.7945 |
-1.3161 |
-0.8916 |
|
3.0736 |
0.3072 |
-0.8916 |
| C5 |
0.0000 |
0.1841 |
0.0000 |
|
-0.0615 |
-0.1735 |
0.0000 |
| H6 |
-0.4205 |
-1.8913 |
0.0000 |
|
1.0280 |
1.6422 |
0.0000 |
| C7 |
-0.8533 |
-0.8855 |
0.0000 |
|
1.1000 |
0.5496 |
0.0000 |
| H8 |
0.1385 |
2.1616 |
0.8919 |
|
-0.8525 |
-1.9912 |
0.8919 |
| H9 |
0.1385 |
2.1616 |
-0.8919 |
|
-0.8525 |
-1.9912 |
-0.8919 |
| C10 |
-0.2973 |
1.6825 |
0.0000 |
|
-0.2817 |
-1.6852 |
0.0000 |
| Cl11 |
1.8292 |
-0.1719 |
0.0000 |
|
-1.6667 |
0.7729 |
0.0000 |
| H12 |
-1.3838 |
1.8571 |
0.0000 |
|
0.6841 |
-2.2127 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.1004 |
1.1039 |
1.1039 |
2.5853 |
2.2450 |
1.5358 |
3.9995 |
3.9995 |
3.2515 |
4.2641 |
2.8482 |
| H2 |
1.1004 |
| 1.7845 |
1.7845 |
2.7536 |
3.1525 |
2.2028 |
3.5905 |
3.5905 |
2.8537 |
4.5999 |
2.1273 |
| H3 |
1.1039 |
1.7845 |
| 1.7831 |
3.2946 |
2.6003 |
2.1791 |
4.5494 |
4.8865 |
4.0028 |
4.8458 |
3.5853 |
| H4 |
1.1039 |
1.7845 |
1.7831 |
| 3.2946 |
2.6003 |
2.1791 |
4.8865 |
4.5494 |
4.0028 |
4.8458 |
3.5853 |
| C5 |
2.5853 |
2.7536 |
3.2946 |
3.2946 |
| 2.1175 |
1.3682 |
2.1738 |
2.1738 |
1.5276 |
1.8635 |
2.1712 |
| H6 |
2.2450 |
3.1525 |
2.6003 |
2.6003 |
2.1175 |
|
1.0950 |
4.1873 |
4.1873 |
3.5759 |
2.8315 |
3.8702 |
| C7 |
1.5358 |
2.2028 |
2.1791 |
2.1791 |
1.3682 |
1.0950 |
| 3.3262 |
3.3262 |
2.6275 |
2.7757 |
2.7934 |
| H8 |
3.9995 |
3.5905 |
4.5494 |
4.8865 |
2.1738 |
4.1873 |
3.3262 |
| 1.7838 |
1.1022 |
3.0164 |
1.7904 |
| H9 |
3.9995 |
3.5905 |
4.8865 |
4.5494 |
2.1738 |
4.1873 |
3.3262 |
1.7838 |
|
1.1022 |
3.0164 |
1.7904 |
| C10 |
3.2515 |
2.8537 |
4.0028 |
4.0028 |
1.5276 |
3.5759 |
2.6275 |
1.1022 |
1.1022 |
| 2.8215 |
1.1004 |
| Cl11 |
4.2641 |
4.5999 |
4.8458 |
4.8458 |
1.8635 |
2.8315 |
2.7757 |
3.0164 |
3.0164 |
2.8215 |
| 3.8000 |
| H12 |
2.8482 |
2.1273 |
3.5853 |
3.5853 |
2.1712 |
3.8702 |
2.7934 |
1.7904 |
1.7904 |
1.1004 |
3.8000 |
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Maximum atom distance is 4.8865Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
C5 |
125.710 |
|
C7 |
C5 |
C10 |
130.195 |
|
C7 |
C5 |
Cl11 |
117.570 |
|
C10 |
C5 |
Cl11 |
112.235 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H6 |
116.155 |
|
H2 |
C1 |
H3 |
108.111 |
|
H2 |
C1 |
H4 |
108.111 |
|
H2 |
C1 |
C7 |
112.307 |
|
H3 |
C1 |
H4 |
107.741 |
|
H3 |
C1 |
C7 |
110.214 |
|
H4 |
C1 |
C7 |
110.214 |
|
C5 |
C7 |
H6 |
118.135 |
|
C5 |
C10 |
H8 |
110.451 |
|
C5 |
C10 |
H9 |
110.451 |
|
C5 |
C10 |
H12 |
110.353 |
|
H8 |
C10 |
H9 |
108.026 |
|
H8 |
C10 |
H12 |
108.748 |
|
H9 |
C10 |
H12 |
108.748 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.