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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3252 |
2.6474 |
0.0000 |
|
0.7132 |
-2.5702 |
0.0000 |
| Cl2 |
-1.2879 |
-0.6774 |
0.0000 |
|
0.9304 |
1.1189 |
0.0000 |
| C3 |
1.8558 |
-1.2254 |
0.0000 |
|
-2.1835 |
0.4215 |
0.0000 |
| C4 |
-0.5149 |
1.9356 |
0.0000 |
|
1.2167 |
-1.5910 |
0.0000 |
| H5 |
-1.1419 |
2.1295 |
0.8867 |
|
1.8703 |
-1.5300 |
0.8867 |
| H6 |
-1.1419 |
2.1295 |
-0.8867 |
|
1.8703 |
-1.5300 |
-0.8867 |
| C7 |
0.0000 |
0.5297 |
0.0000 |
|
0.2028 |
-0.4893 |
0.0000 |
| C8 |
1.2895 |
0.1583 |
0.0000 |
|
-1.1306 |
-0.6400 |
0.0000 |
| H9 |
2.0103 |
0.9857 |
0.0000 |
|
-1.4797 |
-1.6803 |
0.0000 |
| H10 |
1.0660 |
-1.9899 |
0.0000 |
|
-1.7466 |
1.4302 |
0.0000 |
| H11 |
2.4971 |
-1.3875 |
-0.8846 |
|
-2.8381 |
0.3256 |
-0.8846 |
| H12 |
2.4971 |
-1.3875 |
0.8846 |
|
-2.8381 |
0.3256 |
0.8846 |
Atom - Atom Distances (Å)
| |
H1 |
Cl2 |
C3 |
C4 |
H5 |
H6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
| 3.6955 |
4.1643 |
1.1011 |
1.7909 |
1.7909 |
2.1425 |
2.6694 |
2.3666 |
4.6962 |
4.6669 |
4.6669 |
| Cl2 |
3.6955 |
| 3.1911 |
2.7250 |
2.9473 |
2.9473 |
1.7652 |
2.7095 |
3.6938 |
2.6950 |
3.9513 |
3.9513 |
| C3 |
4.1643 |
3.1911 |
| 3.9512 |
4.5856 |
4.5856 |
2.5543 |
1.4951 |
2.2166 |
1.0992 |
1.1046 |
1.1046 |
| C4 |
1.1011 |
2.7250 |
3.9512 |
|
1.1032 |
1.1032 |
1.4972 |
2.5327 |
2.6979 |
4.2319 |
4.5713 |
4.5713 |
| H5 |
1.7909 |
2.9473 |
4.5856 |
1.1032 |
| 1.7735 |
2.1563 |
3.2533 |
3.4686 |
4.7572 |
5.3618 |
5.0608 |
| H6 |
1.7909 |
2.9473 |
4.5856 |
1.1032 |
1.7735 |
| 2.1563 |
3.2533 |
3.4686 |
4.7572 |
5.0608 |
5.3618 |
| C7 |
2.1425 |
1.7652 |
2.5543 |
1.4972 |
2.1563 |
2.1563 |
|
1.3419 |
2.0614 |
2.7359 |
3.2701 |
3.2701 |
| C8 |
2.6694 |
2.7095 |
1.4951 |
2.5327 |
3.2533 |
3.2533 |
1.3419 |
|
1.0973 |
2.1599 |
2.1518 |
2.1518 |
| H9 |
2.3666 |
3.6938 |
2.2166 |
2.6979 |
3.4686 |
3.4686 |
2.0614 |
1.0973 |
| 3.1219 |
2.5790 |
2.5790 |
| H10 |
4.6962 |
2.6950 |
1.0992 |
4.2319 |
4.7572 |
4.7572 |
2.7359 |
2.1599 |
3.1219 |
| 1.7871 |
1.7871 |
| H11 |
4.6669 |
3.9513 |
1.1046 |
4.5713 |
5.3618 |
5.0608 |
3.2701 |
2.1518 |
2.5790 |
1.7871 |
| 1.7693 |
| H12 |
4.6669 |
3.9513 |
1.1046 |
4.5713 |
5.0608 |
5.3618 |
3.2701 |
2.1518 |
2.5790 |
1.7871 |
1.7693 |
|
Maximum atom distance is 5.3618Å
between atoms H5 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C7 |
C4 |
113.032 |
|
Cl2 |
C7 |
C8 |
120.787 |
|
C3 |
C8 |
C7 |
128.322 |
|
C4 |
C7 |
C8 |
126.181 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H5 |
108.666 |
|
H1 |
C4 |
H6 |
108.666 |
|
H1 |
C4 |
C7 |
110.160 |
|
C3 |
C8 |
H9 |
116.683 |
|
H5 |
C4 |
H6 |
106.983 |
|
H5 |
C4 |
C7 |
111.130 |
|
H6 |
C4 |
C7 |
111.130 |
|
C7 |
C8 |
H9 |
114.995 |
|
C8 |
C3 |
H10 |
111.812 |
|
C8 |
C3 |
H11 |
110.833 |
|
C8 |
C3 |
H12 |
110.833 |
|
H10 |
C3 |
H11 |
108.372 |
|
H10 |
C3 |
H12 |
108.372 |
|
H11 |
C3 |
H12 |
106.424 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.