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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7711 |
0.8376 |
0.0943 |
|
0.7909 |
0.8242 |
0.0140 |
| C2 |
0.5242 |
0.1977 |
0.4568 |
|
-0.5168 |
0.2513 |
0.4385 |
| C3 |
1.6099 |
0.2176 |
-0.3392 |
|
-1.6063 |
0.2237 |
-0.3520 |
| C4 |
2.9403 |
-0.3855 |
-0.0014 |
|
-2.9484 |
-0.3140 |
0.0447 |
| Cl5 |
-2.1161 |
-0.4048 |
-0.0955 |
|
2.1055 |
-0.4621 |
-0.0654 |
| H6 |
-1.1361 |
1.5234 |
0.8750 |
|
1.1763 |
1.5700 |
0.7269 |
| H7 |
-0.7123 |
1.3763 |
-0.8635 |
|
0.7392 |
1.2737 |
-0.9891 |
| H8 |
0.5671 |
-0.3034 |
1.4329 |
|
-0.5658 |
-0.1568 |
1.4568 |
| H9 |
1.5335 |
0.7149 |
-1.3177 |
|
-1.5240 |
0.6270 |
-1.3724 |
| H10 |
2.9306 |
-0.8674 |
0.9901 |
|
-2.9443 |
-0.7028 |
1.0763 |
| H11 |
3.2315 |
-1.1450 |
-0.7510 |
|
-3.2616 |
-1.1321 |
-0.6307 |
| H12 |
3.7398 |
0.3789 |
-0.0056 |
|
-3.7299 |
0.4656 |
-0.0270 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4895 |
2.4982 |
3.9089 |
1.8409 |
1.1014 |
1.1005 |
2.2101 |
2.7055 |
4.1728 |
4.5460 |
4.5352 |
| C2 |
1.4895 |
|
1.3463 |
2.5274 |
2.7639 |
2.1654 |
2.1589 |
1.0981 |
2.1059 |
2.6851 |
3.2544 |
3.2537 |
| C3 |
2.4982 |
1.3463 |
|
1.4993 |
3.7854 |
3.2740 |
2.6476 |
2.1211 |
1.1003 |
2.1653 |
2.1578 |
2.1619 |
| C4 |
3.9089 |
2.5274 |
1.4993 |
| 5.0573 |
4.5857 |
4.1458 |
2.7742 |
2.2187 |
1.1025 |
1.1061 |
1.1062 |
| Cl5 |
1.8409 |
2.7639 |
3.7854 |
5.0573 |
| 2.3708 |
2.3944 |
3.0896 |
4.0084 |
5.1828 |
5.4382 |
5.9088 |
| H6 |
1.1014 |
2.1654 |
3.2740 |
4.5857 |
2.3708 |
| 1.7955 |
2.5591 |
3.5480 |
4.7188 |
5.3703 |
5.0852 |
| H7 |
1.1005 |
2.1589 |
2.6476 |
4.1458 |
2.3944 |
1.7955 |
| 3.1195 |
2.3847 |
4.6627 |
4.6822 |
4.6423 |
| H8 |
2.2101 |
1.0981 |
2.1211 |
2.7742 |
3.0896 |
2.5591 |
3.1195 |
| 3.0881 |
2.4699 |
3.5464 |
3.5497 |
| H9 |
2.7055 |
2.1059 |
1.1003 |
2.2187 |
4.0084 |
3.5480 |
2.3847 |
3.0881 |
| 3.1276 |
2.5815 |
2.5888 |
| H10 |
4.1728 |
2.6851 |
2.1653 |
1.1025 |
5.1828 |
4.7188 |
4.6627 |
2.4699 |
3.1276 |
| 1.7885 |
1.7888 |
| H11 |
4.5460 |
3.2544 |
2.1578 |
1.1061 |
5.4382 |
5.3703 |
4.6822 |
3.5464 |
2.5815 |
1.7885 |
| 1.7709 |
| H12 |
4.5352 |
3.2537 |
2.1619 |
1.1062 |
5.9088 |
5.0852 |
4.6423 |
3.5497 |
2.5888 |
1.7888 |
1.7709 |
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Maximum atom distance is 5.9088Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.438 |
|
C2 |
C1 |
Cl5 |
111.746 |
|
C2 |
C3 |
C4 |
125.202 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.511 |
|
C2 |
C1 |
H6 |
112.533 |
|
C2 |
C1 |
H7 |
112.062 |
|
C2 |
C3 |
H9 |
118.454 |
|
C3 |
C2 |
H8 |
120.049 |
|
C3 |
C4 |
H10 |
111.757 |
|
C3 |
C4 |
H11 |
110.929 |
|
C3 |
C4 |
H12 |
111.253 |
|
C4 |
C3 |
H9 |
116.344 |
|
Cl5 |
C1 |
H6 |
104.549 |
|
Cl5 |
C1 |
H7 |
106.241 |
|
H6 |
C1 |
H7 |
109.262 |
|
H10 |
C4 |
H11 |
108.156 |
|
H10 |
C4 |
H12 |
108.172 |
|
H11 |
C4 |
H12 |
106.357 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.