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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 C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
TPSSh/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7707 |
0.8724 |
0.0682 |
|
0.7914 |
0.8563 |
-0.0136 |
| C2 |
0.5273 |
0.2417 |
0.4564 |
|
-0.5190 |
0.2945 |
0.4345 |
| C3 |
1.5930 |
0.2108 |
-0.3533 |
|
-1.5896 |
0.2161 |
-0.3655 |
| C4 |
2.9233 |
-0.4029 |
0.0116 |
|
-2.9319 |
-0.3300 |
0.0579 |
| Cl5 |
-2.0978 |
-0.4248 |
-0.0827 |
|
2.0867 |
-0.4807 |
-0.0511 |
| H6 |
-1.1516 |
1.5615 |
0.8249 |
|
1.1926 |
1.6017 |
0.6763 |
| H7 |
-0.7201 |
1.3618 |
-0.9063 |
|
0.7469 |
1.2567 |
-1.0282 |
| H8 |
0.5697 |
-0.2055 |
1.4478 |
|
-0.5663 |
-0.0602 |
1.4624 |
| H9 |
1.5203 |
0.6520 |
-1.3487 |
|
-1.5120 |
0.5637 |
-1.3970 |
| H10 |
2.8979 |
-0.8258 |
1.0221 |
|
-2.9109 |
-0.6604 |
1.1024 |
| H11 |
3.1838 |
-1.2026 |
-0.6962 |
|
-3.2150 |
-1.1840 |
-0.5738 |
| H12 |
3.7247 |
0.3484 |
-0.0345 |
|
-3.7156 |
0.4329 |
-0.0533 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4944 |
2.4905 |
3.9084 |
1.8619 |
1.0921 |
1.0917 |
2.2049 |
2.7027 |
4.1536 |
4.5308 |
4.5269 |
| C2 |
1.4944 |
|
1.3388 |
2.5208 |
2.7616 |
2.1672 |
2.1605 |
1.0884 |
2.1006 |
2.6607 |
3.2360 |
3.2365 |
| C3 |
2.4905 |
1.3388 |
|
1.5098 |
3.7549 |
3.2781 |
2.6422 |
2.1129 |
1.0912 |
2.1607 |
2.1554 |
2.1597 |
| C4 |
3.9084 |
2.5208 |
1.5098 |
| 5.0221 |
4.5963 |
4.1510 |
2.7643 |
2.2207 |
1.0957 |
1.0993 |
1.0993 |
| Cl5 |
1.8619 |
2.7616 |
3.7549 |
5.0221 |
| 2.3800 |
2.4017 |
3.0832 |
3.9815 |
5.1322 |
5.3737 |
5.8738 |
| H6 |
1.0921 |
2.1672 |
3.2781 |
4.5963 |
2.3800 |
| 1.7953 |
2.5443 |
3.5624 |
4.7050 |
5.3619 |
5.0979 |
| H7 |
1.0917 |
2.1605 |
2.6422 |
4.1510 |
2.4017 |
1.7953 |
| 3.1083 |
2.3914 |
4.6469 |
4.6755 |
4.6414 |
| H8 |
2.2049 |
1.0884 |
2.1129 |
2.7643 |
3.0832 |
2.5443 |
3.1083 |
| 3.0756 |
2.4468 |
3.5248 |
3.5296 |
| H9 |
2.7027 |
2.1006 |
1.0912 |
2.2207 |
3.9815 |
3.5624 |
2.3914 |
3.0756 |
| 3.1148 |
2.5754 |
2.5843 |
| H10 |
4.1536 |
2.6607 |
2.1607 |
1.0957 |
5.1322 |
4.7050 |
4.6469 |
2.4468 |
3.1148 |
| 1.7822 |
1.7828 |
| H11 |
4.5308 |
3.2360 |
2.1554 |
1.0993 |
5.3737 |
5.3619 |
4.6755 |
3.5248 |
2.5754 |
1.7822 |
| 1.7708 |
| H12 |
4.5269 |
3.2365 |
2.1597 |
1.0993 |
5.8738 |
5.0979 |
4.6414 |
3.5296 |
2.5843 |
1.7828 |
1.7708 |
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Maximum atom distance is 5.8738Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.959 |
|
C2 |
C1 |
Cl5 |
110.253 |
|
C2 |
C3 |
C4 |
124.376 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.348 |
|
C2 |
C1 |
H6 |
112.910 |
|
C2 |
C1 |
H7 |
112.385 |
|
C2 |
C3 |
H9 |
119.294 |
|
C3 |
C2 |
H8 |
120.693 |
|
C3 |
C4 |
H10 |
111.059 |
|
C3 |
C4 |
H11 |
110.418 |
|
C3 |
C4 |
H12 |
110.756 |
|
C4 |
C3 |
H9 |
116.330 |
|
Cl5 |
C1 |
H6 |
104.312 |
|
Cl5 |
C1 |
H7 |
105.845 |
|
H6 |
C1 |
H7 |
110.593 |
|
H10 |
C4 |
H11 |
108.572 |
|
H10 |
C4 |
H12 |
108.621 |
|
H11 |
C4 |
H12 |
107.303 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.