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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-, (Z)-)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2- INChIKey=YTKRILODNOEEPX-IHWYPQMZSA-N
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3263 |
2.6501 |
0.0000 |
|
0.4079 |
-2.6388 |
0.0000 |
| Cl2 |
-1.2929 |
-0.6833 |
0.0000 |
|
1.0579 |
1.0097 |
0.0000 |
| C3 |
1.8622 |
-1.2226 |
0.0000 |
|
-2.1248 |
0.6691 |
0.0000 |
| C4 |
-0.5149 |
1.9395 |
0.0000 |
|
1.0237 |
-1.7259 |
0.0000 |
| H5 |
-1.1404 |
2.1344 |
0.8878 |
|
1.6787 |
-1.7430 |
0.8878 |
| H6 |
-1.1404 |
2.1344 |
-0.8878 |
|
1.6787 |
-1.7430 |
-0.8878 |
| C7 |
0.0000 |
0.5319 |
0.0000 |
|
0.1449 |
-0.5118 |
0.0000 |
| C8 |
1.2933 |
0.1617 |
0.0000 |
|
-1.2004 |
-0.5079 |
0.0000 |
| H9 |
2.0115 |
0.9921 |
0.0000 |
|
-1.6652 |
-1.5025 |
0.0000 |
| H10 |
1.0736 |
-1.9886 |
0.0000 |
|
-1.5747 |
1.6210 |
0.0000 |
| H11 |
2.5029 |
-1.3842 |
-0.8853 |
|
-2.7853 |
0.6501 |
-0.8853 |
| H12 |
2.5029 |
-1.3842 |
0.8853 |
|
-2.7853 |
0.6501 |
0.8853 |
Atom - Atom Distances (Å)
| |
H1 |
Cl2 |
C3 |
C4 |
H5 |
H6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
| 3.7059 |
4.1661 |
1.1012 |
1.7904 |
1.7904 |
2.1432 |
2.6697 |
2.3640 |
4.6985 |
4.6687 |
4.6687 |
| Cl2 |
3.7059 |
| 3.2009 |
2.7358 |
2.9582 |
2.9582 |
1.7744 |
2.7208 |
3.7049 |
2.7027 |
3.9603 |
3.9603 |
| C3 |
4.1661 |
3.2009 |
| 3.9560 |
4.5906 |
4.5906 |
2.5585 |
1.4966 |
2.2198 |
1.0994 |
1.1047 |
1.1047 |
| C4 |
1.1012 |
2.7358 |
3.9560 |
|
1.1034 |
1.1034 |
1.4988 |
2.5358 |
2.6982 |
4.2372 |
4.5758 |
4.5758 |
| H5 |
1.7904 |
2.9582 |
4.5906 |
1.1034 |
| 1.7756 |
2.1579 |
3.2562 |
3.4680 |
4.7633 |
5.3664 |
5.0650 |
| H6 |
1.7904 |
2.9582 |
4.5906 |
1.1034 |
1.7756 |
| 2.1579 |
3.2562 |
3.4680 |
4.7633 |
5.0650 |
5.3664 |
| C7 |
2.1432 |
1.7744 |
2.5585 |
1.4988 |
2.1579 |
2.1579 |
|
1.3453 |
2.0635 |
2.7396 |
3.2741 |
3.2741 |
| C8 |
2.6697 |
2.7208 |
1.4966 |
2.5358 |
3.2562 |
3.2562 |
1.3453 |
|
1.0979 |
2.1615 |
2.1533 |
2.1533 |
| H9 |
2.3640 |
3.7049 |
2.2198 |
2.6982 |
3.4680 |
3.4680 |
2.0635 |
1.0979 |
| 3.1248 |
2.5830 |
2.5830 |
| H10 |
4.6985 |
2.7027 |
1.0994 |
4.2372 |
4.7633 |
4.7633 |
2.7396 |
2.1615 |
3.1248 |
| 1.7867 |
1.7867 |
| H11 |
4.6687 |
3.9603 |
1.1047 |
4.5758 |
5.3664 |
5.0650 |
3.2741 |
2.1533 |
2.5830 |
1.7867 |
| 1.7706 |
| H12 |
4.6687 |
3.9603 |
1.1047 |
4.5758 |
5.0650 |
5.3664 |
3.2741 |
2.1533 |
2.5830 |
1.7867 |
1.7706 |
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Maximum atom distance is 5.3664Å
between atoms H5 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C7 |
C4 |
113.132 |
|
Cl2 |
C7 |
C8 |
120.802 |
|
C3 |
C8 |
C7 |
128.312 |
|
C4 |
C7 |
C8 |
126.066 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H5 |
108.609 |
|
H1 |
C4 |
H6 |
108.609 |
|
H1 |
C4 |
C7 |
110.095 |
|
C3 |
C8 |
H9 |
116.809 |
|
H5 |
C4 |
H6 |
107.147 |
|
H5 |
C4 |
C7 |
111.139 |
|
H6 |
C4 |
C7 |
111.139 |
|
C7 |
C8 |
H9 |
114.879 |
|
C8 |
C3 |
H10 |
111.829 |
|
C8 |
C3 |
H11 |
110.838 |
|
C8 |
C3 |
H12 |
110.838 |
|
H10 |
C3 |
H11 |
108.309 |
|
H10 |
C3 |
H12 |
108.309 |
|
H11 |
C3 |
H12 |
106.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.