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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
mPW1PW91/6-31+G**
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 |
1.3063 |
|
1.3063 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.3063 |
|
-1.3063 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.9291 |
1.8682 |
|
1.8682 |
0.5903 |
0.7174 |
| H5 |
0.0000 |
-0.9291 |
1.8682 |
|
1.8682 |
-0.5903 |
-0.7174 |
| H6 |
0.9291 |
0.0000 |
-1.8682 |
|
-1.8682 |
0.7174 |
-0.5903 |
| H7 |
-0.9291 |
0.0000 |
-1.8682 |
|
-1.8682 |
-0.7174 |
0.5903 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3063 |
1.3063 |
2.0864 |
2.0864 |
2.0864 |
2.0864 |
| C2 |
1.3063 |
| 2.6127 |
1.0857 |
1.0857 |
3.3077 |
3.3077 |
| C3 |
1.3063 |
2.6127 |
| 3.3077 |
3.3077 |
1.0857 |
1.0857 |
| H4 |
2.0864 |
1.0857 |
3.3077 |
| 1.8581 |
3.9606 |
3.9606 |
| H5 |
2.0864 |
1.0857 |
3.3077 |
1.8581 |
| 3.9606 |
3.9606 |
| H6 |
2.0864 |
3.3077 |
1.0857 |
3.9606 |
3.9606 |
| 1.8581 |
| H7 |
2.0864 |
3.3077 |
1.0857 |
3.9606 |
3.9606 |
1.8581 |
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Maximum atom distance is 3.9606Å
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 |
121.162 |
|
C1 |
C2 |
H5 |
121.162 |
|
C1 |
C3 |
H6 |
121.162 |
|
C1 |
C3 |
H7 |
121.162 |
|
H4 |
C2 |
H5 |
117.675 |
|
H6 |
C3 |
H7 |
117.675 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.