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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 CH2CHCHCH2 (1,3-Butadiene)
1Ag C2H
1910171554
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 INChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N
MP3/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3299 |
0.6538 |
0.0000 |
|
0.6883 |
-0.2500 |
0.0000 |
| C2 |
0.3299 |
-0.6538 |
0.0000 |
|
-0.6883 |
0.2500 |
0.0000 |
| C3 |
0.3299 |
1.8199 |
0.0000 |
|
1.7680 |
0.5433 |
0.0000 |
| C4 |
-0.3299 |
-1.8199 |
0.0000 |
|
-1.7680 |
-0.5433 |
0.0000 |
| H5 |
-1.4196 |
0.6485 |
0.0000 |
|
0.8122 |
-1.3328 |
0.0000 |
| H6 |
1.4196 |
-0.6485 |
0.0000 |
|
-0.8122 |
1.3328 |
0.0000 |
| H7 |
-0.1911 |
2.7714 |
0.0000 |
|
2.7745 |
0.1387 |
0.0000 |
| H8 |
1.4161 |
1.8598 |
0.0000 |
|
1.6788 |
1.6265 |
0.0000 |
| H9 |
0.1911 |
-2.7714 |
0.0000 |
|
-2.7745 |
-0.1387 |
0.0000 |
| H10 |
-1.4161 |
-1.8598 |
0.0000 |
|
-1.6788 |
-1.6265 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4646 |
1.3398 |
2.4737 |
1.0898 |
2.1810 |
2.1222 |
2.1220 |
3.4646 |
2.7382 |
| C2 |
1.4646 |
| 2.4737 |
1.3398 |
2.1810 |
1.0898 |
3.4646 |
2.7382 |
2.1222 |
2.1220 |
| C3 |
1.3398 |
2.4737 |
| 3.6991 |
2.1054 |
2.6983 |
1.0848 |
1.0869 |
4.5934 |
4.0729 |
| C4 |
2.4737 |
1.3398 |
3.6991 |
| 2.6983 |
2.1054 |
4.5934 |
4.0729 |
1.0848 |
1.0869 |
| H5 |
1.0898 |
2.1810 |
2.1054 |
2.6983 |
| 3.1215 |
2.4527 |
3.0836 |
3.7803 |
2.5083 |
| H6 |
2.1810 |
1.0898 |
2.6983 |
2.1054 |
3.1215 |
| 3.7803 |
2.5083 |
2.4527 |
3.0836 |
| H7 |
2.1222 |
3.4646 |
1.0848 |
4.5934 |
2.4527 |
3.7803 |
| 1.8478 |
5.5560 |
4.7904 |
| H8 |
2.1220 |
2.7382 |
1.0869 |
4.0729 |
3.0836 |
2.5083 |
1.8478 |
| 4.7904 |
4.6751 |
| H9 |
3.4646 |
2.1222 |
4.5934 |
1.0848 |
3.7803 |
2.4527 |
5.5560 |
4.7904 |
| 1.8478 |
| H10 |
2.7382 |
2.1220 |
4.0729 |
1.0869 |
2.5083 |
3.0836 |
4.7904 |
4.6751 |
1.8478 |
|
Maximum atom distance is 5.5560Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.727 |
|
C2 |
C1 |
C3 |
123.727 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.497 |
|
C1 |
C3 |
H7 |
121.797 |
|
C1 |
C3 |
H8 |
121.604 |
|
C2 |
C1 |
H5 |
116.497 |
|
C2 |
C4 |
H9 |
121.797 |
|
C2 |
C4 |
H10 |
121.604 |
|
C3 |
C1 |
H5 |
119.776 |
|
C4 |
C2 |
H6 |
119.776 |
|
H7 |
C3 |
H8 |
116.599 |
|
H9 |
C4 |
H10 |
116.599 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.