|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHClCHCH2CH3 ((Z)-1-Chloro-1-butene)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3- INChIKey=DUDKKPVINWLFBI-ARJAWSKDSA-N
BLYP/cc-pVTZ
Point group is not available
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.9426 |
-1.7254 |
0.0000 |
|
-0.4737 |
2.5547 |
0.0000 |
H2 |
2.4672 |
-2.6879 |
0.0000 |
|
-1.0269 |
3.5011 |
0.0000 |
H3 |
2.2692 |
-1.1689 |
0.8874 |
|
0.1714 |
2.5468 |
0.8874 |
H4 |
2.2692 |
-1.1689 |
-0.8874 |
|
0.1714 |
2.5468 |
-0.8874 |
C5 |
0.4215 |
-1.9472 |
0.0000 |
|
-1.4495 |
1.3668 |
0.0000 |
H6 |
0.1394 |
-2.5581 |
-0.8730 |
|
-2.1183 |
1.4409 |
-0.8730 |
H7 |
0.1394 |
-2.5581 |
0.8730 |
|
-2.1183 |
1.4409 |
0.8730 |
C8 |
0.0000 |
0.5482 |
0.0000 |
|
0.4694 |
-0.2832 |
0.0000 |
Cl9 |
-1.0774 |
1.9513 |
0.0000 |
|
1.1142 |
-1.9305 |
0.0000 |
H10 |
1.0433 |
0.8427 |
0.0000 |
|
1.2605 |
0.4579 |
0.0000 |
C11 |
-0.4457 |
-0.7078 |
0.0000 |
|
-0.8363 |
-0.0160 |
0.0000 |
H12 |
-1.5228 |
-0.8787 |
0.0000 |
|
-1.5390 |
-0.8499 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
Cl9 |
H10 |
C11 |
H12 |
C1 |
|
1.0963 |
1.0972 |
1.0972 |
1.5372 |
2.1696 |
2.1696 |
2.9904 |
4.7579 |
2.7210 |
2.5961 |
3.5674 |
H2 |
1.0963 |
| 1.7704 |
1.7704 |
2.1757 |
2.4895 |
2.4895 |
4.0694 |
5.8384 |
3.8070 |
3.5222 |
4.3811 |
H3 |
1.0972 |
1.7704 |
| 1.7749 |
2.1926 |
3.0927 |
2.5429 |
2.9808 |
4.6608 |
2.5174 |
2.8933 |
3.9053 |
H4 |
1.0972 |
1.7704 |
1.7749 |
| 2.1926 |
2.5429 |
3.0927 |
2.9808 |
4.6608 |
2.5174 |
2.8933 |
3.9053 |
C5 |
1.5372 |
2.1757 |
2.1926 |
2.1926 |
|
1.1022 |
1.1022 |
2.5307 |
4.1767 |
2.8584 |
1.5126 |
2.2185 |
H6 |
2.1696 |
2.4895 |
3.0927 |
2.5429 |
1.1022 |
| 1.7460 |
3.2296 |
4.7515 |
3.6256 |
2.1279 |
2.5190 |
H7 |
2.1696 |
2.4895 |
2.5429 |
3.0927 |
1.1022 |
1.7460 |
| 3.2296 |
4.7515 |
3.6256 |
2.1279 |
2.5190 |
C8 |
2.9904 |
4.0694 |
2.9808 |
2.9808 |
2.5307 |
3.2296 |
3.2296 |
| 1.7690 |
1.0841 |
1.3327 |
2.0868 |
Cl9 |
4.7579 |
5.8384 |
4.6608 |
4.6608 |
4.1767 |
4.7515 |
4.7515 |
1.7690 |
| 2.3929 |
2.7331 |
2.8648 |
H10 |
2.7210 |
3.8070 |
2.5174 |
2.5174 |
2.8584 |
3.6256 |
3.6256 |
1.0841 |
2.3929 |
| 2.1498 |
3.0900 |
C11 |
2.5961 |
3.5222 |
2.8933 |
2.8933 |
1.5126 |
2.1279 |
2.1279 |
1.3327 |
2.7331 |
2.1498 |
|
1.0905 |
H12 |
3.5674 |
4.3811 |
3.9053 |
3.9053 |
2.2185 |
2.5190 |
2.5190 |
2.0868 |
2.8648 |
3.0900 |
1.0905 |
|
Maximum atom distance is 5.8384Å
between atoms H2 and Cl9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
C11 |
116.685 |
|
C5 |
C11 |
C8 |
125.478 |
Cl9 |
C8 |
C11 |
122.942 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
109.464 |
|
C1 |
C5 |
H7 |
109.464 |
H2 |
C1 |
H3 |
107.631 |
|
H2 |
C1 |
H4 |
107.631 |
H2 |
C1 |
C5 |
110.292 |
|
H3 |
C1 |
H4 |
107.962 |
H3 |
C1 |
C5 |
111.576 |
|
H4 |
C1 |
C5 |
111.576 |
C5 |
C11 |
H12 |
115.968 |
|
H6 |
C5 |
H7 |
104.749 |
H6 |
C5 |
C11 |
107.903 |
|
H7 |
C5 |
C11 |
107.903 |
C8 |
C11 |
H12 |
118.553 |
|
Cl9 |
C8 |
H10 |
111.752 |
H10 |
C8 |
C11 |
125.306 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.