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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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
CCSD(T)/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3203 |
0.3049 |
0.0000 |
|
0.8885 |
-1.0231 |
0.0000 |
| C2 |
0.0000 |
1.0188 |
0.0000 |
|
-0.5992 |
-0.8240 |
0.0000 |
| C3 |
1.2164 |
0.4659 |
0.0000 |
|
-1.2578 |
0.3385 |
0.0000 |
| C4 |
2.4940 |
1.2550 |
0.0000 |
|
-2.7551 |
0.4517 |
0.0000 |
| Cl5 |
-1.1903 |
-1.4856 |
0.0000 |
|
1.8364 |
0.5015 |
0.0000 |
| H6 |
-1.9026 |
0.5697 |
0.8826 |
|
1.2037 |
-1.5797 |
0.8826 |
| H7 |
-1.9026 |
0.5697 |
-0.8826 |
|
1.2037 |
-1.5797 |
-0.8826 |
| H8 |
-0.0933 |
2.1032 |
0.0000 |
|
-1.1614 |
-1.7559 |
0.0000 |
| H9 |
1.2988 |
-0.6157 |
0.0000 |
|
-0.6884 |
1.2617 |
0.0000 |
| H10 |
2.2977 |
2.3286 |
0.0000 |
|
-3.2278 |
-0.5321 |
0.0000 |
| H11 |
3.0986 |
1.0161 |
0.8789 |
|
-3.1036 |
1.0005 |
0.8789 |
| H12 |
3.0986 |
1.0161 |
-0.8789 |
|
-3.1036 |
1.0005 |
-0.8789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5009 |
2.5418 |
3.9308 |
1.7952 |
1.0900 |
1.0900 |
2.1770 |
2.7761 |
4.1455 |
4.5612 |
4.5612 |
| C2 |
1.5009 |
|
1.3361 |
2.5051 |
2.7729 |
2.1449 |
2.1449 |
1.0884 |
2.0877 |
2.6448 |
3.2208 |
3.2208 |
| C3 |
2.5418 |
1.3361 |
|
1.5016 |
3.0985 |
3.2431 |
3.2431 |
2.0966 |
1.0847 |
2.1538 |
2.1489 |
2.1489 |
| C4 |
3.9308 |
2.5051 |
1.5016 |
| 4.5918 |
4.5363 |
4.5363 |
2.7227 |
2.2199 |
1.0914 |
1.0932 |
1.0932 |
| Cl5 |
1.7952 |
2.7729 |
3.0985 |
4.5918 |
| 2.3475 |
2.3475 |
3.7527 |
2.6367 |
5.1686 |
5.0424 |
5.0424 |
| H6 |
1.0900 |
2.1449 |
3.2431 |
4.5363 |
2.3475 |
| 1.7652 |
2.5306 |
3.5260 |
4.6384 |
5.0210 |
5.3210 |
| H7 |
1.0900 |
2.1449 |
3.2431 |
4.5363 |
2.3475 |
1.7652 |
| 2.5306 |
3.5260 |
4.6384 |
5.3210 |
5.0210 |
| H8 |
2.1770 |
1.0884 |
2.0966 |
2.7227 |
3.7527 |
2.5306 |
2.5306 |
| 3.0545 |
2.4016 |
3.4845 |
3.4845 |
| H9 |
2.7761 |
2.0877 |
1.0847 |
2.2199 |
2.6367 |
3.5260 |
3.5260 |
3.0545 |
| 3.1091 |
2.5835 |
2.5835 |
| H10 |
4.1455 |
2.6448 |
2.1538 |
1.0914 |
5.1686 |
4.6384 |
4.6384 |
2.4016 |
3.1091 |
| 1.7711 |
1.7711 |
| H11 |
4.5612 |
3.2208 |
2.1489 |
1.0932 |
5.0424 |
5.0210 |
5.3210 |
3.4845 |
2.5835 |
1.7711 |
| 1.7578 |
| H12 |
4.5612 |
3.2208 |
2.1489 |
1.0932 |
5.0424 |
5.3210 |
5.0210 |
3.4845 |
2.5835 |
1.7711 |
1.7578 |
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Maximum atom distance is 5.3210Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.155 |
|
C2 |
C1 |
Cl5 |
114.248 |
|
C2 |
C3 |
C4 |
123.855 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.484 |
|
C2 |
C1 |
H6 |
110.753 |
|
C2 |
C1 |
H7 |
110.753 |
|
C2 |
C3 |
H9 |
118.801 |
|
C3 |
C2 |
H8 |
119.361 |
|
C3 |
C4 |
H10 |
111.341 |
|
C3 |
C4 |
H11 |
110.837 |
|
C3 |
C4 |
H12 |
110.837 |
|
C4 |
C3 |
H9 |
117.344 |
|
Cl5 |
C1 |
H6 |
106.319 |
|
Cl5 |
C1 |
H7 |
106.319 |
|
H6 |
C1 |
H7 |
108.136 |
|
H10 |
C4 |
H11 |
108.327 |
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H10 |
C4 |
H12 |
108.327 |
|
H11 |
C4 |
H12 |
107.022 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.