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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6862 |
1.8404 |
0.0000 |
|
1.9532 |
-0.2073 |
0.0000 |
| C2 |
0.0000 |
0.7155 |
0.0000 |
|
0.6930 |
0.1778 |
0.0000 |
| C3 |
0.6866 |
-0.4090 |
0.0000 |
|
-0.5668 |
0.5634 |
0.0000 |
| C4 |
0.0720 |
-1.7896 |
0.0000 |
|
-1.7513 |
-0.3750 |
0.0000 |
| H5 |
-0.9846 |
2.3269 |
0.9282 |
|
2.4986 |
-0.3754 |
0.9282 |
| H6 |
-0.9846 |
2.3269 |
-0.9282 |
|
2.4986 |
-0.3754 |
-0.9282 |
| H7 |
1.7782 |
-0.3559 |
0.0000 |
|
-0.7867 |
1.6339 |
0.0000 |
| H8 |
-1.0217 |
-1.7293 |
0.0000 |
|
-1.4211 |
-1.4194 |
0.0000 |
| H9 |
0.3892 |
-2.3561 |
-0.8856 |
|
-2.3789 |
-0.2085 |
-0.8856 |
| H10 |
0.3892 |
-2.3561 |
0.8856 |
|
-2.3789 |
-0.2085 |
0.8856 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3177 |
2.6352 |
3.7083 |
1.0896 |
1.0896 |
3.3011 |
3.5854 |
4.4217 |
4.4217 |
| C2 |
1.3177 |
|
1.3175 |
2.5060 |
2.1042 |
2.1042 |
2.0760 |
2.6496 |
3.2203 |
3.2203 |
| C3 |
2.6352 |
1.3175 |
|
1.5111 |
3.3376 |
3.3376 |
1.0929 |
2.1590 |
2.1596 |
2.1596 |
| C4 |
3.7083 |
2.5060 |
1.5111 |
| 4.3501 |
4.3501 |
2.2285 |
1.0954 |
1.0982 |
1.0982 |
| H5 |
1.0896 |
2.1042 |
3.3376 |
4.3501 |
| 1.8563 |
3.9613 |
4.1612 |
5.2065 |
4.8806 |
| H6 |
1.0896 |
2.1042 |
3.3376 |
4.3501 |
1.8563 |
| 3.9613 |
4.1612 |
4.8806 |
5.2065 |
| H7 |
3.3011 |
2.0760 |
1.0929 |
2.2285 |
3.9613 |
3.9613 |
| 3.1186 |
2.5912 |
2.5912 |
| H8 |
3.5854 |
2.6496 |
2.1590 |
1.0954 |
4.1612 |
4.1612 |
3.1186 |
| 1.7799 |
1.7799 |
| H9 |
4.4217 |
3.2203 |
2.1596 |
1.0982 |
5.2065 |
4.8806 |
2.5912 |
1.7799 |
| 1.7713 |
| H10 |
4.4217 |
3.2203 |
2.1596 |
1.0982 |
4.8806 |
5.2065 |
2.5912 |
1.7799 |
1.7713 |
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Maximum atom distance is 5.2065Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.977 |
|
C2 |
C3 |
C4 |
124.597 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.588 |
|
C2 |
C1 |
H6 |
121.588 |
|
C2 |
C3 |
H7 |
118.624 |
|
C3 |
C4 |
H8 |
110.842 |
|
C3 |
C4 |
H9 |
110.724 |
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C3 |
C4 |
H10 |
110.724 |
|
C4 |
C3 |
H7 |
116.779 |
|
H5 |
C1 |
H6 |
116.824 |
|
H8 |
C4 |
H9 |
108.470 |
|
H8 |
C4 |
H10 |
108.470 |
|
H9 |
C4 |
H10 |
107.504 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.