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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 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/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7724 |
0.8416 |
0.0907 |
|
0.7924 |
0.8277 |
0.0077 |
| C2 |
0.5209 |
0.2025 |
0.4548 |
|
-0.5133 |
0.2569 |
0.4355 |
| C3 |
1.5965 |
0.2205 |
-0.3364 |
|
-1.5929 |
0.2257 |
-0.3497 |
| C4 |
2.9246 |
-0.3874 |
-0.0008 |
|
-2.9328 |
-0.3160 |
0.0470 |
| Cl5 |
-2.0983 |
-0.4077 |
-0.0940 |
|
2.0876 |
-0.4647 |
-0.0629 |
| H6 |
-1.1438 |
1.5160 |
0.8638 |
|
1.1841 |
1.5633 |
0.7120 |
| H7 |
-0.7209 |
1.3660 |
-0.8634 |
|
0.7474 |
1.2607 |
-0.9916 |
| H8 |
0.5581 |
-0.2922 |
1.4235 |
|
-0.5562 |
-0.1428 |
1.4468 |
| H9 |
1.5244 |
0.7138 |
-1.3063 |
|
-1.5151 |
0.6231 |
-1.3623 |
| H10 |
2.9118 |
-0.8629 |
0.9838 |
|
-2.9252 |
-0.6964 |
1.0721 |
| H11 |
3.2057 |
-1.1425 |
-0.7454 |
|
-3.2360 |
-1.1312 |
-0.6218 |
| H12 |
3.7177 |
0.3707 |
-0.0082 |
|
-3.7080 |
0.4567 |
-0.0293 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4878 |
2.4859 |
3.8970 |
1.8311 |
1.0911 |
1.0900 |
2.1982 |
2.6913 |
4.1565 |
4.5234 |
4.5158 |
| C2 |
1.4878 |
|
1.3354 |
2.5166 |
2.7447 |
2.1596 |
2.1526 |
1.0883 |
2.0905 |
2.6705 |
3.2339 |
3.2345 |
| C3 |
2.4859 |
1.3354 |
|
1.4987 |
3.7556 |
3.2600 |
2.6383 |
2.1066 |
1.0906 |
2.1556 |
2.1482 |
2.1517 |
| C4 |
3.8970 |
2.5166 |
1.4987 |
| 5.0238 |
4.5741 |
4.1363 |
2.7636 |
2.2085 |
1.0935 |
1.0972 |
1.0972 |
| Cl5 |
1.8311 |
2.7447 |
3.7556 |
5.0238 |
| 2.3514 |
2.3739 |
3.0614 |
3.9814 |
5.1449 |
5.3941 |
5.8684 |
| H6 |
1.0911 |
2.1596 |
3.2600 |
4.5741 |
2.3514 |
| 1.7845 |
2.5455 |
3.5316 |
4.7034 |
5.3457 |
5.0701 |
| H7 |
1.0900 |
2.1526 |
2.6383 |
4.1363 |
2.3739 |
1.7845 |
| 3.1009 |
2.3797 |
4.6451 |
4.6611 |
4.6285 |
| H8 |
2.1982 |
1.0883 |
2.1066 |
2.7636 |
3.0614 |
2.5455 |
3.1009 |
| 3.0655 |
2.4615 |
3.5266 |
3.5315 |
| H9 |
2.6913 |
2.0905 |
1.0906 |
2.2085 |
3.9814 |
3.5316 |
2.3797 |
3.0655 |
| 3.1073 |
2.5666 |
2.5716 |
| H10 |
4.1565 |
2.6705 |
2.1556 |
1.0935 |
5.1449 |
4.7034 |
4.6451 |
2.4615 |
3.1073 |
| 1.7762 |
1.7763 |
| H11 |
4.5234 |
3.2339 |
2.1482 |
1.0972 |
5.3941 |
5.3457 |
4.6611 |
3.5266 |
2.5666 |
1.7762 |
| 1.7594 |
| H12 |
4.5158 |
3.2345 |
2.1517 |
1.0972 |
5.8684 |
5.0701 |
4.6285 |
3.5315 |
2.5716 |
1.7763 |
1.7594 |
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Maximum atom distance is 5.8684Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.323 |
|
C2 |
C1 |
Cl5 |
111.163 |
|
C2 |
C3 |
C4 |
125.145 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.284 |
|
C2 |
C1 |
H6 |
112.832 |
|
C2 |
C1 |
H7 |
112.325 |
|
C2 |
C3 |
H9 |
118.674 |
|
C3 |
C2 |
H8 |
120.392 |
|
C3 |
C4 |
H10 |
111.572 |
|
C3 |
C4 |
H11 |
110.749 |
|
C3 |
C4 |
H12 |
111.024 |
|
C4 |
C3 |
H9 |
116.181 |
|
Cl5 |
C1 |
H6 |
104.286 |
|
Cl5 |
C1 |
H7 |
105.914 |
|
H6 |
C1 |
H7 |
109.807 |
|
H10 |
C4 |
H11 |
108.352 |
|
H10 |
C4 |
H12 |
108.364 |
|
H11 |
C4 |
H12 |
106.602 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.