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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 CH2CCH2 (allene)
1A1 D2D
1910171554
InChI=1S/C3H4/c1-3-2/h1-2H2 INChIKey=IYABWNGZIDDRAK-UHFFFAOYSA-N
CID/cc-pVTZ
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2981 |
|
1.2981 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.2981 |
|
-1.2981 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.9232 |
1.8501 |
|
1.8501 |
0.9232 |
0.0000 |
| H5 |
0.0000 |
-0.9232 |
1.8501 |
|
1.8501 |
-0.9232 |
0.0000 |
| H6 |
0.9232 |
0.0000 |
-1.8501 |
|
-1.8501 |
0.0000 |
0.9232 |
| H7 |
-0.9232 |
0.0000 |
-1.8501 |
|
-1.8501 |
0.0000 |
-0.9232 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2981 |
1.2981 |
2.0676 |
2.0676 |
2.0676 |
2.0676 |
| C2 |
1.2981 |
| 2.5961 |
1.0756 |
1.0756 |
3.2807 |
3.2807 |
| C3 |
1.2981 |
2.5961 |
| 3.2807 |
3.2807 |
1.0756 |
1.0756 |
| H4 |
2.0676 |
1.0756 |
3.2807 |
| 1.8463 |
3.9237 |
3.9237 |
| H5 |
2.0676 |
1.0756 |
3.2807 |
1.8463 |
| 3.9237 |
3.9237 |
| H6 |
2.0676 |
3.2807 |
1.0756 |
3.9237 |
3.9237 |
| 1.8463 |
| H7 |
2.0676 |
3.2807 |
1.0756 |
3.9237 |
3.9237 |
1.8463 |
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Maximum atom distance is 3.9237Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
120.878 |
|
C1 |
C2 |
H5 |
120.878 |
|
C1 |
C3 |
H6 |
120.878 |
|
C1 |
C3 |
H7 |
120.878 |
|
H4 |
C2 |
H5 |
118.244 |
|
H6 |
C3 |
H7 |
118.244 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.