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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 CH2CCH2 (allene)
1A1 D2D
1910171554
InChI=1S/C3H4/c1-3-2/h1-2H2 INChIKey=IYABWNGZIDDRAK-UHFFFAOYSA-N
PBE1PBE/cc-pVDZ
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 |
1.3082 |
|
1.3082 |
0.0000 |
0.0000 |
C3 |
0.0000 |
0.0000 |
-1.3082 |
|
-1.3082 |
0.0000 |
0.0000 |
H4 |
0.0000 |
0.9365 |
1.8728 |
|
1.8728 |
0.5951 |
0.7231 |
H5 |
0.0000 |
-0.9365 |
1.8728 |
|
1.8728 |
-0.5951 |
-0.7231 |
H6 |
0.9365 |
0.0000 |
-1.8728 |
|
-1.8728 |
0.7231 |
-0.5951 |
H7 |
-0.9365 |
0.0000 |
-1.8728 |
|
-1.8728 |
-0.7231 |
0.5951 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3082 |
1.3082 |
2.0939 |
2.0939 |
2.0939 |
2.0939 |
C2 |
1.3082 |
| 2.6165 |
1.0935 |
1.0935 |
3.3160 |
3.3160 |
C3 |
1.3082 |
2.6165 |
| 3.3160 |
3.3160 |
1.0935 |
1.0935 |
H4 |
2.0939 |
1.0935 |
3.3160 |
| 1.8730 |
3.9729 |
3.9729 |
H5 |
2.0939 |
1.0935 |
3.3160 |
1.8730 |
| 3.9729 |
3.9729 |
H6 |
2.0939 |
3.3160 |
1.0935 |
3.9729 |
3.9729 |
| 1.8730 |
H7 |
2.0939 |
3.3160 |
1.0935 |
3.9729 |
3.9729 |
1.8730 |
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Maximum atom distance is 3.9729Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
121.084 |
|
C1 |
C2 |
H5 |
121.084 |
C1 |
C3 |
H6 |
121.084 |
|
C1 |
C3 |
H7 |
121.084 |
H4 |
C2 |
H5 |
117.832 |
|
H6 |
C3 |
H7 |
117.832 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.