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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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Geometry for C5H8 (1,3-Butadiene, 2-methyl-)
1A' CS
1910171554
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 INChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is not available
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.5949 |
1.7366 |
0.0000 |
| C2 |
0.0000 |
0.5253 |
0.0000 |
| C3 |
-0.8238 |
-0.6912 |
0.0000 |
| C4 |
-0.3767 |
-1.9595 |
0.0000 |
| C5 |
1.5085 |
0.3877 |
0.0000 |
| H6 |
-1.6791 |
1.8354 |
0.0000 |
| H7 |
-0.0181 |
2.6591 |
0.0000 |
| H8 |
-1.9023 |
-0.5194 |
0.0000 |
| H9 |
0.6830 |
-2.2055 |
0.0000 |
| H10 |
-1.0683 |
-2.7986 |
0.0000 |
| H11 |
1.9935 |
1.3692 |
0.0000 |
| H12 |
1.8565 |
-0.1666 |
0.8825 |
| H13 |
1.8565 |
-0.1666 |
-0.8825 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3495 |
2.4386 |
3.7026 |
2.4988 |
1.0887 |
1.0880 |
2.6075 |
4.1441 |
4.5599 |
2.6144 |
3.2266 |
3.2266 |
| C2 |
1.3495 |
|
1.4692 |
2.5132 |
1.5147 |
2.1297 |
2.1339 |
2.1703 |
2.8149 |
3.4914 |
2.1648 |
2.1689 |
2.1689 |
| C3 |
2.4386 |
1.4692 |
|
1.3448 |
2.5698 |
2.6674 |
3.4458 |
1.0921 |
2.1362 |
2.1215 |
3.4904 |
2.8703 |
2.8703 |
| C4 |
3.7026 |
2.5132 |
1.3448 |
| 3.0105 |
4.0122 |
4.6325 |
2.0980 |
1.0878 |
1.0874 |
4.0863 |
2.9967 |
2.9967 |
| C5 |
2.4988 |
1.5147 |
2.5698 |
3.0105 |
| 3.5009 |
2.7367 |
3.5293 |
2.7214 |
4.0978 |
1.0948 |
1.0987 |
1.0987 |
| H6 |
1.0887 |
2.1297 |
2.6674 |
4.0122 |
3.5009 |
| 1.8540 |
2.3653 |
4.6806 |
4.6741 |
3.7021 |
4.1578 |
4.1578 |
| H7 |
1.0880 |
2.1339 |
3.4458 |
4.6325 |
2.7367 |
1.8540 |
| 3.6950 |
4.9148 |
5.5578 |
2.3897 |
3.5040 |
3.5040 |
| H8 |
2.6075 |
2.1703 |
1.0921 |
2.0980 |
3.5293 |
2.3653 |
3.6950 |
| 3.0865 |
2.4270 |
4.3295 |
3.8771 |
3.8771 |
| H9 |
4.1441 |
2.8149 |
2.1362 |
1.0878 |
2.7214 |
4.6806 |
4.9148 |
3.0865 |
| 1.8490 |
3.8073 |
2.5126 |
2.5126 |
| H10 |
4.5599 |
3.4914 |
2.1215 |
1.0874 |
4.0978 |
4.6741 |
5.5578 |
2.4270 |
1.8490 |
| 5.1716 |
4.0325 |
4.0325 |
| H11 |
2.6144 |
2.1648 |
3.4904 |
4.0863 |
1.0948 |
3.7021 |
2.3897 |
4.3295 |
3.8073 |
5.1716 |
| 1.7766 |
1.7766 |
| H12 |
3.2266 |
2.1689 |
2.8703 |
2.9967 |
1.0987 |
4.1578 |
3.5040 |
3.8771 |
2.5126 |
4.0325 |
1.7766 |
| 1.7650 |
| H13 |
3.2266 |
2.1689 |
2.8703 |
2.9967 |
1.0987 |
4.1578 |
3.5040 |
3.8771 |
2.5126 |
4.0325 |
1.7766 |
1.7650 |
|
Maximum atom distance is 5.5578Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.737 |
|
C1 |
C2 |
C5 |
121.369 |
|
C2 |
C3 |
C4 |
126.472 |
|
C3 |
C2 |
C5 |
118.894 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
121.361 |
|
C2 |
C1 |
H7 |
121.826 |
|
C2 |
C3 |
H8 |
115.053 |
|
C2 |
C5 |
H11 |
111.087 |
|
C2 |
C5 |
H12 |
111.180 |
|
C2 |
C5 |
H13 |
111.180 |
|
C3 |
C4 |
H9 |
122.489 |
|
C3 |
C4 |
H10 |
121.080 |
|
C4 |
C3 |
H8 |
118.475 |
|
H6 |
C1 |
H7 |
116.813 |
|
H9 |
C4 |
H10 |
116.431 |
|
H11 |
C5 |
H12 |
108.176 |
|
H11 |
C5 |
H13 |
108.176 |
|
H12 |
C5 |
H13 |
106.875 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.