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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
B3LYPultrafine/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7656 |
0.8402 |
0.0919 |
|
0.7852 |
0.8269 |
0.0045 |
| C2 |
0.5246 |
0.2016 |
0.4502 |
|
-0.5169 |
0.2577 |
0.4299 |
| C3 |
1.5979 |
0.2207 |
-0.3342 |
|
-1.5946 |
0.2238 |
-0.3481 |
| C4 |
2.9214 |
-0.3889 |
-0.0012 |
|
-2.9295 |
-0.3184 |
0.0495 |
| Cl5 |
-2.1024 |
-0.4057 |
-0.0935 |
|
2.0919 |
-0.4622 |
-0.0612 |
| H6 |
-1.1288 |
1.5115 |
0.8655 |
|
1.1687 |
1.5633 |
0.7059 |
| H7 |
-0.7155 |
1.3671 |
-0.8561 |
|
0.7412 |
1.2579 |
-0.9910 |
| H8 |
0.5633 |
-0.2973 |
1.4130 |
|
-0.5609 |
-0.1419 |
1.4379 |
| H9 |
1.5264 |
0.7154 |
-1.2995 |
|
-1.5179 |
0.6181 |
-1.3581 |
| H10 |
2.9095 |
-0.8673 |
0.9777 |
|
-2.9223 |
-0.6972 |
1.0711 |
| H11 |
3.2020 |
-1.1388 |
-0.7455 |
|
-3.2319 |
-1.1319 |
-0.6152 |
| H12 |
3.7133 |
0.3646 |
-0.0047 |
|
-3.7039 |
0.4494 |
-0.0259 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4834 |
2.4802 |
3.8875 |
1.8367 |
1.0868 |
1.0857 |
2.1920 |
2.6842 |
4.1481 |
4.5120 |
4.5051 |
| C2 |
1.4834 |
|
1.3296 |
2.5094 |
2.7505 |
2.1499 |
2.1453 |
1.0851 |
2.0806 |
2.6663 |
3.2241 |
3.2251 |
| C3 |
2.4802 |
1.3296 |
|
1.4947 |
3.7607 |
3.2466 |
2.6341 |
2.0957 |
1.0870 |
2.1506 |
2.1425 |
2.1457 |
| C4 |
3.8875 |
2.5094 |
1.4947 |
| 5.0246 |
4.5571 |
4.1281 |
2.7512 |
2.2025 |
1.0896 |
1.0932 |
1.0931 |
| Cl5 |
1.8367 |
2.7505 |
3.7607 |
5.0246 |
| 2.3544 |
2.3765 |
3.0638 |
3.9849 |
5.1458 |
5.3943 |
5.8671 |
| H6 |
1.0868 |
2.1499 |
3.2466 |
4.5571 |
2.3544 |
| 1.7764 |
2.5367 |
3.5173 |
4.6882 |
5.3268 |
5.0516 |
| H7 |
1.0857 |
2.1453 |
2.6341 |
4.1281 |
2.3765 |
1.7764 |
| 3.0910 |
2.3764 |
4.6364 |
4.6517 |
4.6200 |
| H8 |
2.1920 |
1.0851 |
2.0957 |
2.7512 |
3.0638 |
2.5367 |
3.0910 |
| 3.0514 |
2.4534 |
3.5114 |
3.5172 |
| H9 |
2.6842 |
2.0806 |
1.0870 |
2.2025 |
3.9849 |
3.5173 |
2.3764 |
3.0514 |
| 3.0990 |
2.5598 |
2.5656 |
| H10 |
4.1481 |
2.6663 |
2.1506 |
1.0896 |
5.1458 |
4.6882 |
4.6364 |
2.4534 |
3.0990 |
| 1.7688 |
1.7689 |
| H11 |
4.5120 |
3.2241 |
2.1425 |
1.0932 |
5.3943 |
5.3268 |
4.6517 |
3.5114 |
2.5598 |
1.7688 |
| 1.7522 |
| H12 |
4.5051 |
3.2251 |
2.1457 |
1.0931 |
5.8671 |
5.0516 |
4.6200 |
3.5172 |
2.5656 |
1.7689 |
1.7522 |
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Maximum atom distance is 5.8671Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.603 |
|
C2 |
C1 |
Cl5 |
111.431 |
|
C2 |
C3 |
C4 |
125.276 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.311 |
|
C2 |
C1 |
H6 |
112.622 |
|
C2 |
C1 |
H7 |
112.314 |
|
C2 |
C3 |
H9 |
118.509 |
|
C3 |
C2 |
H8 |
120.086 |
|
C3 |
C4 |
H10 |
111.690 |
|
C3 |
C4 |
H11 |
110.813 |
|
C3 |
C4 |
H12 |
111.075 |
|
C4 |
C3 |
H9 |
116.215 |
|
Cl5 |
C1 |
H6 |
104.336 |
|
Cl5 |
C1 |
H7 |
105.941 |
|
H6 |
C1 |
H7 |
109.702 |
|
H10 |
C4 |
H11 |
108.258 |
|
H10 |
C4 |
H12 |
108.268 |
|
H11 |
C4 |
H12 |
106.542 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.