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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 CH3CHCHCH3 (2-Butene, (E)-)
1Ag C2h
1910171554
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ INChIKey=IAQRGUVFOMOMEM-ONEGZZNKSA-N
B3PW91/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6700 |
0.0000 |
|
0.5390 |
-0.3979 |
0.0000 |
| C2 |
0.0000 |
-0.6700 |
0.0000 |
|
-0.5390 |
0.3979 |
0.0000 |
| C3 |
-1.2267 |
1.5342 |
0.0000 |
|
0.5056 |
-1.8982 |
0.0000 |
| C4 |
1.2267 |
-1.5342 |
0.0000 |
|
-0.5056 |
1.8982 |
0.0000 |
| H5 |
0.9573 |
1.1955 |
0.0000 |
|
1.5304 |
0.0600 |
0.0000 |
| H6 |
-0.9573 |
-1.1955 |
0.0000 |
|
-1.5304 |
-0.0600 |
0.0000 |
| H7 |
-2.1416 |
0.9318 |
0.0000 |
|
-0.5225 |
-2.2763 |
0.0000 |
| H8 |
2.1416 |
-0.9318 |
0.0000 |
|
0.5225 |
2.2763 |
0.0000 |
| H9 |
-1.2547 |
2.1897 |
0.8812 |
|
1.0163 |
-2.3100 |
0.8812 |
| H10 |
-1.2547 |
2.1897 |
-0.8812 |
|
1.0163 |
-2.3100 |
-0.8812 |
| H11 |
1.2547 |
-2.1897 |
0.8812 |
|
-1.0163 |
2.3100 |
0.8812 |
| H12 |
1.2547 |
-2.1897 |
-0.8812 |
|
-1.0163 |
2.3100 |
-0.8812 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3399 |
1.5006 |
2.5226 |
1.0921 |
2.0968 |
2.1576 |
2.6743 |
2.1588 |
2.1588 |
3.2447 |
3.2447 |
| C2 |
1.3399 |
| 2.5226 |
1.5006 |
2.0968 |
1.0921 |
2.6743 |
2.1576 |
3.2447 |
3.2447 |
2.1588 |
2.1588 |
| C3 |
1.5006 |
2.5226 |
| 3.9287 |
2.2101 |
2.7430 |
1.0954 |
4.1746 |
1.0986 |
1.0986 |
4.5609 |
4.5609 |
| C4 |
2.5226 |
1.5006 |
3.9287 |
| 2.7430 |
2.2101 |
4.1746 |
1.0954 |
4.5609 |
4.5609 |
1.0986 |
1.0986 |
| H5 |
1.0921 |
2.0968 |
2.2101 |
2.7430 |
| 3.0631 |
3.1101 |
2.4348 |
2.5802 |
2.5802 |
3.5106 |
3.5106 |
| H6 |
2.0968 |
1.0921 |
2.7430 |
2.2101 |
3.0631 |
| 2.4348 |
3.1101 |
3.5106 |
3.5106 |
2.5802 |
2.5802 |
| H7 |
2.1576 |
2.6743 |
1.0954 |
4.1746 |
3.1101 |
2.4348 |
| 4.6711 |
1.7735 |
1.7735 |
4.6963 |
4.6963 |
| H8 |
2.6743 |
2.1576 |
4.1746 |
1.0954 |
2.4348 |
3.1101 |
4.6711 |
| 4.6963 |
4.6963 |
1.7735 |
1.7735 |
| H9 |
2.1588 |
3.2447 |
1.0986 |
4.5609 |
2.5802 |
3.5106 |
1.7735 |
4.6963 |
| 1.7623 |
5.0474 |
5.3462 |
| H10 |
2.1588 |
3.2447 |
1.0986 |
4.5609 |
2.5802 |
3.5106 |
1.7735 |
4.6963 |
1.7623 |
| 5.3462 |
5.0474 |
| H11 |
3.2447 |
2.1588 |
4.5609 |
1.0986 |
3.5106 |
2.5802 |
4.6963 |
1.7735 |
5.0474 |
5.3462 |
| 1.7623 |
| H12 |
3.2447 |
2.1588 |
4.5609 |
1.0986 |
3.5106 |
2.5802 |
4.6963 |
1.7735 |
5.3462 |
5.0474 |
1.7623 |
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Maximum atom distance is 5.3462Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.166 |
|
C2 |
C1 |
C3 |
125.166 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.768 |
|
C1 |
C3 |
H7 |
111.469 |
|
C1 |
C3 |
H9 |
111.373 |
|
C1 |
C3 |
H10 |
111.373 |
|
C2 |
C1 |
H5 |
118.768 |
|
C2 |
C4 |
H8 |
111.469 |
|
C2 |
C4 |
H11 |
111.373 |
|
C2 |
C4 |
H12 |
111.373 |
|
C3 |
C1 |
H5 |
116.066 |
|
C4 |
C2 |
H6 |
116.066 |
|
H7 |
C3 |
H9 |
107.872 |
|
H7 |
C3 |
H10 |
107.872 |
|
H8 |
C4 |
H11 |
107.872 |
|
H8 |
C4 |
H12 |
107.872 |
|
H9 |
C3 |
H10 |
106.661 |
|
H11 |
C4 |
H12 |
106.661 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.