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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 CH2CHCHCH2 (1,3-Butadiene)
1Ag C2H
1910171554
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 INChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7505 |
0.0000 |
|
0.6276 |
0.4116 |
0.0000 |
| C2 |
0.0000 |
-0.7505 |
0.0000 |
|
-0.6276 |
-0.4116 |
0.0000 |
| C3 |
1.1628 |
1.5164 |
0.0000 |
|
0.6305 |
1.8040 |
0.0000 |
| C4 |
-1.1628 |
-1.5164 |
0.0000 |
|
-0.6305 |
-1.8040 |
0.0000 |
| H5 |
-0.9856 |
1.2492 |
0.0000 |
|
1.5851 |
-0.1392 |
0.0000 |
| H6 |
0.9856 |
-1.2492 |
0.0000 |
|
-1.5851 |
0.1392 |
0.0000 |
| H7 |
1.1255 |
2.6170 |
0.0000 |
|
1.5713 |
2.3762 |
0.0000 |
| H8 |
2.1590 |
1.0456 |
0.0000 |
|
-0.3095 |
2.3789 |
0.0000 |
| H9 |
-1.1255 |
-2.6170 |
0.0000 |
|
-1.5713 |
-2.3762 |
0.0000 |
| H10 |
-2.1590 |
-1.0456 |
0.0000 |
|
0.3095 |
-2.3789 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5011 |
1.3924 |
2.5478 |
1.1046 |
2.2295 |
2.1795 |
2.1791 |
3.5506 |
2.8085 |
| C2 |
1.5011 |
| 2.5478 |
1.3924 |
2.2295 |
1.1046 |
3.5506 |
2.8085 |
2.1795 |
2.1791 |
| C3 |
1.3924 |
2.5478 |
| 3.8219 |
2.1650 |
2.7713 |
1.1012 |
1.1019 |
4.7245 |
4.1951 |
| C4 |
2.5478 |
1.3924 |
3.8219 |
| 2.7713 |
2.1650 |
4.7245 |
4.1951 |
1.1012 |
1.1019 |
| H5 |
1.1046 |
2.2295 |
2.1650 |
2.7713 |
| 3.1825 |
2.5154 |
3.1512 |
3.8687 |
2.5775 |
| H6 |
2.2295 |
1.1046 |
2.7713 |
2.1650 |
3.1825 |
| 3.8687 |
2.5775 |
2.5154 |
3.1512 |
| H7 |
2.1795 |
3.5506 |
1.1012 |
4.7245 |
2.5154 |
3.8687 |
| 1.8808 |
5.6975 |
4.9196 |
| H8 |
2.1791 |
2.8085 |
1.1019 |
4.1951 |
3.1512 |
2.5775 |
1.8808 |
| 4.9196 |
4.7978 |
| H9 |
3.5506 |
2.1795 |
4.7245 |
1.1012 |
3.8687 |
2.5154 |
5.6975 |
4.9196 |
| 1.8808 |
| H10 |
2.8085 |
2.1791 |
4.1951 |
1.1019 |
2.5775 |
3.1512 |
4.9196 |
4.7978 |
1.8808 |
|
Maximum atom distance is 5.6975Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.370 |
|
C2 |
C1 |
C3 |
123.370 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.838 |
|
C1 |
C3 |
H7 |
121.427 |
|
C1 |
C3 |
H8 |
121.335 |
|
C2 |
C1 |
H5 |
116.838 |
|
C2 |
C4 |
H9 |
121.427 |
|
C2 |
C4 |
H10 |
121.335 |
|
C3 |
C1 |
H5 |
119.791 |
|
C4 |
C2 |
H6 |
119.791 |
|
H7 |
C3 |
H8 |
117.238 |
|
H9 |
C4 |
H10 |
117.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.