|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2CCCCH2 (Butatriene)
1Ag D2H
1910171554
InChI=1S/C4H4/c1-3-4-2/h1-2H2 INChIKey=WHVXVDDUYCELKP-UHFFFAOYSA-N
TPSSh/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6363 |
|
0.6363 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6363 |
|
-0.6363 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.9568 |
|
1.9568 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
-1.9568 |
|
-1.9568 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
0.9275 |
2.5269 |
|
2.5269 |
0.9275 |
0.0000 |
| H6 |
0.0000 |
-0.9275 |
2.5269 |
|
2.5269 |
-0.9275 |
0.0000 |
| H7 |
0.0000 |
0.9275 |
-2.5269 |
|
-2.5269 |
0.9275 |
0.0000 |
| H8 |
0.0000 |
-0.9275 |
-2.5269 |
|
-2.5269 |
-0.9275 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2726 |
1.3205 |
2.5931 |
2.1059 |
2.1059 |
3.2964 |
3.2964 |
| C2 |
1.2726 |
| 2.5931 |
1.3205 |
3.2964 |
3.2964 |
2.1059 |
2.1059 |
| C3 |
1.3205 |
2.5931 |
| 3.9137 |
1.0887 |
1.0887 |
4.5787 |
4.5787 |
| C4 |
2.5931 |
1.3205 |
3.9137 |
| 4.5787 |
4.5787 |
1.0887 |
1.0887 |
| H5 |
2.1059 |
3.2964 |
1.0887 |
4.5787 |
| 1.8550 |
5.0539 |
5.3836 |
| H6 |
2.1059 |
3.2964 |
1.0887 |
4.5787 |
1.8550 |
| 5.3836 |
5.0539 |
| H7 |
3.2964 |
2.1059 |
4.5787 |
1.0887 |
5.0539 |
5.3836 |
| 1.8550 |
| H8 |
3.2964 |
2.1059 |
4.5787 |
1.0887 |
5.3836 |
5.0539 |
1.8550 |
|
Maximum atom distance is 5.3836Å
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 |
121.579 |
|
C1 |
C3 |
H6 |
121.579 |
|
C2 |
C4 |
H7 |
121.579 |
|
C2 |
C4 |
H8 |
121.579 |
|
H5 |
C3 |
H6 |
116.842 |
|
H7 |
C4 |
H8 |
116.842 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.