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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7011 |
1.8333 |
0.0000 |
|
1.6084 |
-1.1251 |
0.0000 |
| C2 |
0.0000 |
0.7215 |
0.0000 |
|
0.6999 |
-0.1751 |
0.0000 |
| C3 |
0.6945 |
-0.3957 |
0.0000 |
|
-0.2153 |
0.7698 |
0.0000 |
| C4 |
0.0791 |
-1.7978 |
0.0000 |
|
-1.7249 |
0.5131 |
0.0000 |
| H5 |
-1.0091 |
2.3232 |
0.9300 |
|
2.0088 |
-1.5428 |
0.9300 |
| H6 |
-1.0091 |
2.3232 |
-0.9300 |
|
2.0088 |
-1.5428 |
-0.9300 |
| H7 |
1.7913 |
-0.3478 |
0.0000 |
|
0.0973 |
1.8221 |
0.0000 |
| H8 |
-1.0193 |
-1.7411 |
0.0000 |
|
-1.9364 |
-0.5662 |
0.0000 |
| H9 |
0.4055 |
-2.3628 |
-0.8917 |
|
-2.1937 |
0.9668 |
-0.8917 |
| H10 |
0.4055 |
-2.3628 |
0.8917 |
|
-2.1937 |
0.9668 |
0.8917 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3144 |
2.6298 |
3.7140 |
1.0954 |
1.0954 |
3.3120 |
3.5886 |
4.4302 |
4.4302 |
| C2 |
1.3144 |
|
1.3154 |
2.5206 |
2.1092 |
2.1092 |
2.0862 |
2.6652 |
3.2361 |
3.2361 |
| C3 |
2.6298 |
1.3154 |
|
1.5313 |
3.3406 |
3.3406 |
1.0978 |
2.1788 |
2.1790 |
2.1790 |
| C4 |
3.7140 |
2.5206 |
1.5313 |
| 4.3626 |
4.3626 |
2.2436 |
1.0999 |
1.1049 |
1.1049 |
| H5 |
1.0954 |
2.1092 |
3.3406 |
4.3626 |
| 1.8601 |
3.9801 |
4.1694 |
5.2228 |
4.8950 |
| H6 |
1.0954 |
2.1092 |
3.3406 |
4.3626 |
1.8601 |
| 3.9801 |
4.1694 |
4.8950 |
5.2228 |
| H7 |
3.3120 |
2.0862 |
1.0978 |
2.2436 |
3.9801 |
3.9801 |
| 3.1370 |
2.6030 |
2.6030 |
| H8 |
3.5886 |
2.6652 |
2.1788 |
1.0999 |
4.1694 |
4.1694 |
3.1370 |
| 1.7921 |
1.7921 |
| H9 |
4.4302 |
3.2361 |
2.1790 |
1.1049 |
5.2228 |
4.8950 |
2.6030 |
1.7921 |
| 1.7834 |
| H10 |
4.4302 |
3.2361 |
2.1790 |
1.1049 |
4.8950 |
5.2228 |
2.6030 |
1.7921 |
1.7834 |
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Maximum atom distance is 5.2228Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.633 |
|
C2 |
C3 |
C4 |
124.437 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.888 |
|
C2 |
C1 |
H6 |
121.888 |
|
C2 |
C3 |
H7 |
119.371 |
|
C3 |
C4 |
H8 |
110.739 |
|
C3 |
C4 |
H9 |
110.458 |
|
C3 |
C4 |
H10 |
110.458 |
|
C4 |
C3 |
H7 |
116.192 |
|
H5 |
C1 |
H6 |
116.223 |
|
H8 |
C4 |
H9 |
108.743 |
|
H8 |
C4 |
H10 |
108.743 |
|
H9 |
C4 |
H10 |
107.617 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.