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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 CH2CCHCH3 (1,2-Butadiene)
1A' CS
1910171554
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 INChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6786 |
1.8103 |
0.0000 |
|
1.5934 |
-1.0948 |
0.0000 |
| C2 |
0.0000 |
0.7096 |
0.0000 |
|
0.6887 |
-0.1710 |
0.0000 |
| C3 |
0.6769 |
-0.3916 |
0.0000 |
|
-0.2170 |
0.7513 |
0.0000 |
| C4 |
0.0712 |
-1.7720 |
0.0000 |
|
-1.7026 |
0.4961 |
0.0000 |
| H5 |
-0.9707 |
2.2862 |
0.9200 |
|
1.9849 |
-1.4930 |
0.9200 |
| H6 |
-0.9707 |
2.2862 |
-0.9200 |
|
1.9849 |
-1.4930 |
-0.9200 |
| H7 |
1.7538 |
-0.3256 |
0.0000 |
|
0.1066 |
1.7806 |
0.0000 |
| H8 |
-1.0109 |
-1.7232 |
0.0000 |
|
-1.9160 |
-0.5658 |
0.0000 |
| H9 |
0.3907 |
-2.3304 |
-0.8758 |
|
-2.1676 |
0.9408 |
-0.8758 |
| H10 |
0.3907 |
-2.3304 |
0.8758 |
|
-2.1676 |
0.9408 |
0.8758 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2931 |
2.5857 |
3.6599 |
1.0762 |
1.0762 |
3.2370 |
3.5491 |
4.3653 |
4.3653 |
| C2 |
1.2931 |
|
1.2926 |
2.4826 |
2.0675 |
2.0675 |
2.0365 |
2.6344 |
3.1877 |
3.1877 |
| C3 |
2.5857 |
1.2926 |
|
1.5074 |
3.2760 |
3.2760 |
1.0789 |
2.1498 |
2.1466 |
2.1466 |
| C4 |
3.6599 |
2.4826 |
1.5074 |
| 4.2896 |
4.2896 |
2.2189 |
1.0831 |
1.0867 |
1.0867 |
| H5 |
1.0762 |
2.0675 |
3.2760 |
4.2896 |
| 1.8400 |
3.8847 |
4.1138 |
5.1373 |
4.8134 |
| H6 |
1.0762 |
2.0675 |
3.2760 |
4.2896 |
1.8400 |
| 3.8847 |
4.1138 |
4.8134 |
5.1373 |
| H7 |
3.2370 |
2.0365 |
1.0789 |
2.2189 |
3.8847 |
3.8847 |
| 3.0979 |
2.5777 |
2.5777 |
| H8 |
3.5491 |
2.6344 |
2.1498 |
1.0831 |
4.1138 |
4.1138 |
3.0979 |
| 1.7607 |
1.7607 |
| H9 |
4.3653 |
3.1877 |
2.1466 |
1.0867 |
5.1373 |
4.8134 |
2.5777 |
1.7607 |
| 1.7515 |
| H10 |
4.3653 |
3.1877 |
2.1466 |
1.0867 |
4.8134 |
5.1373 |
2.5777 |
1.7607 |
1.7515 |
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Maximum atom distance is 5.1373Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.926 |
|
C2 |
C3 |
C4 |
124.727 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.256 |
|
C2 |
C1 |
H6 |
121.256 |
|
C2 |
C3 |
H7 |
118.068 |
|
C3 |
C4 |
H8 |
111.113 |
|
C3 |
C4 |
H9 |
110.633 |
|
C3 |
C4 |
H10 |
110.633 |
|
C4 |
C3 |
H7 |
117.205 |
|
H5 |
C1 |
H6 |
117.488 |
|
H8 |
C4 |
H9 |
108.478 |
|
H8 |
C4 |
H10 |
108.478 |
|
H9 |
C4 |
H10 |
107.390 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.