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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
HSEh1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6901 |
1.8183 |
0.0000 |
|
1.5949 |
-1.1130 |
0.0000 |
| C2 |
0.0000 |
0.7120 |
0.0000 |
|
0.6905 |
-0.1738 |
0.0000 |
| C3 |
0.6881 |
-0.3966 |
0.0000 |
|
-0.2167 |
0.7641 |
0.0000 |
| C4 |
0.0745 |
-1.7775 |
0.0000 |
|
-1.7056 |
0.5060 |
0.0000 |
| H5 |
-0.9917 |
2.3016 |
0.9265 |
|
1.9900 |
-1.5234 |
0.9265 |
| H6 |
-0.9917 |
2.3016 |
-0.9265 |
|
1.9900 |
-1.5234 |
-0.9265 |
| H7 |
1.7771 |
-0.3427 |
0.0000 |
|
0.1013 |
1.8070 |
0.0000 |
| H8 |
-1.0170 |
-1.7164 |
0.0000 |
|
-1.9127 |
-0.5674 |
0.0000 |
| H9 |
0.3944 |
-2.3405 |
-0.8859 |
|
-2.1735 |
0.9536 |
-0.8859 |
| H10 |
0.3944 |
-2.3405 |
0.8859 |
|
-2.1735 |
0.9536 |
0.8859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3039 |
2.6087 |
3.6762 |
1.0876 |
1.0876 |
3.2798 |
3.5498 |
4.3883 |
4.3883 |
| C2 |
1.3039 |
|
1.3048 |
2.4906 |
2.0901 |
2.0901 |
2.0665 |
2.6328 |
3.2028 |
3.2028 |
| C3 |
2.6087 |
1.3048 |
|
1.5111 |
3.3106 |
3.3106 |
1.0903 |
2.1563 |
2.1564 |
2.1564 |
| C4 |
3.6762 |
2.4906 |
1.5111 |
| 4.3167 |
4.3167 |
2.2266 |
1.0932 |
1.0973 |
1.0973 |
| H5 |
1.0876 |
2.0901 |
3.3106 |
4.3167 |
| 1.8529 |
3.9391 |
4.1235 |
5.1725 |
4.8448 |
| H6 |
1.0876 |
2.0901 |
3.3106 |
4.3167 |
1.8529 |
| 3.9391 |
4.1235 |
4.8448 |
5.1725 |
| H7 |
3.2798 |
2.0665 |
1.0903 |
2.2266 |
3.9391 |
3.9391 |
| 3.1136 |
2.5861 |
2.5861 |
| H8 |
3.5498 |
2.6328 |
2.1563 |
1.0932 |
4.1235 |
4.1235 |
3.1136 |
| 1.7794 |
1.7794 |
| H9 |
4.3883 |
3.2028 |
2.1564 |
1.0973 |
5.1725 |
4.8448 |
2.5861 |
1.7794 |
| 1.7718 |
| H10 |
4.3883 |
3.2028 |
2.1564 |
1.0973 |
4.8448 |
5.1725 |
2.5861 |
1.7794 |
1.7718 |
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Maximum atom distance is 5.1725Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.871 |
|
C2 |
C3 |
C4 |
124.213 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.586 |
|
C2 |
C1 |
H6 |
121.586 |
|
C2 |
C3 |
H7 |
118.995 |
|
C3 |
C4 |
H8 |
110.756 |
|
C3 |
C4 |
H9 |
110.518 |
|
C3 |
C4 |
H10 |
110.518 |
|
C4 |
C3 |
H7 |
116.792 |
|
H5 |
C1 |
H6 |
116.827 |
|
H8 |
C4 |
H9 |
108.646 |
|
H8 |
C4 |
H10 |
108.646 |
|
H9 |
C4 |
H10 |
107.670 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.