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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 H2CCCCH2 (Butatriene)
1Ag D2H
1910171554
InChI=1S/C4H4/c1-3-4-2/h1-2H2 INChIKey=WHVXVDDUYCELKP-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6357 |
|
0.6357 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6357 |
|
-0.6357 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.9518 |
|
1.9518 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
-1.9518 |
|
-1.9518 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
0.9275 |
2.5168 |
|
2.5168 |
0.9275 |
0.0000 |
| H6 |
0.0000 |
-0.9275 |
2.5168 |
|
2.5168 |
-0.9275 |
0.0000 |
| H7 |
0.0000 |
0.9275 |
-2.5168 |
|
-2.5168 |
0.9275 |
0.0000 |
| H8 |
0.0000 |
-0.9275 |
-2.5168 |
|
-2.5168 |
-0.9275 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2713 |
1.3162 |
2.5875 |
2.0973 |
2.0973 |
3.2861 |
3.2861 |
| C2 |
1.2713 |
| 2.5875 |
1.3162 |
3.2861 |
3.2861 |
2.0973 |
2.0973 |
| C3 |
1.3162 |
2.5875 |
| 3.9037 |
1.0860 |
1.0860 |
4.5638 |
4.5638 |
| C4 |
2.5875 |
1.3162 |
3.9037 |
| 4.5638 |
4.5638 |
1.0860 |
1.0860 |
| H5 |
2.0973 |
3.2861 |
1.0860 |
4.5638 |
| 1.8549 |
5.0336 |
5.3645 |
| H6 |
2.0973 |
3.2861 |
1.0860 |
4.5638 |
1.8549 |
| 5.3645 |
5.0336 |
| H7 |
3.2861 |
2.0973 |
4.5638 |
1.0860 |
5.0336 |
5.3645 |
| 1.8549 |
| H8 |
3.2861 |
2.0973 |
4.5638 |
1.0860 |
5.3645 |
5.0336 |
1.8549 |
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Maximum atom distance is 5.3645Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C2 |
C1 |
C3 |
180.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.347 |
|
C1 |
C3 |
H6 |
121.347 |
|
C2 |
C4 |
H7 |
121.347 |
|
C2 |
C4 |
H8 |
121.347 |
|
H5 |
C3 |
H6 |
117.306 |
|
H7 |
C4 |
H8 |
117.306 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.