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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
PBEPBE/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3274 |
0.6506 |
0.0000 |
|
0.6835 |
-0.2516 |
0.0000 |
| C2 |
0.3274 |
-0.6506 |
0.0000 |
|
-0.6835 |
0.2516 |
0.0000 |
| C3 |
0.3274 |
1.8337 |
0.0000 |
|
1.7848 |
0.5330 |
0.0000 |
| C4 |
-0.3274 |
-1.8337 |
0.0000 |
|
-1.7848 |
-0.5330 |
0.0000 |
| H5 |
-1.4320 |
0.6423 |
0.0000 |
|
0.8003 |
-1.3501 |
0.0000 |
| H6 |
1.4320 |
-0.6423 |
0.0000 |
|
-0.8003 |
1.3501 |
0.0000 |
| H7 |
-0.2124 |
2.7914 |
0.0000 |
|
2.7975 |
0.1051 |
0.0000 |
| H8 |
1.4285 |
1.8765 |
0.0000 |
|
1.7026 |
1.6318 |
0.0000 |
| H9 |
0.2124 |
-2.7914 |
0.0000 |
|
-2.7975 |
-0.1051 |
0.0000 |
| H10 |
-1.4285 |
-1.8765 |
0.0000 |
|
-1.7026 |
-1.6318 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4567 |
1.3521 |
2.4843 |
1.1047 |
2.1834 |
2.1439 |
2.1414 |
3.4841 |
2.7566 |
| C2 |
1.4567 |
| 2.4843 |
1.3521 |
2.1834 |
1.1047 |
3.4841 |
2.7566 |
2.1439 |
2.1414 |
| C3 |
1.3521 |
2.4843 |
| 3.7253 |
2.1248 |
2.7112 |
1.0994 |
1.1019 |
4.6265 |
4.1046 |
| C4 |
2.4843 |
1.3521 |
3.7253 |
| 2.7112 |
2.1248 |
4.6265 |
4.1046 |
1.0994 |
1.1019 |
| H5 |
1.1047 |
2.1834 |
2.1248 |
2.7112 |
| 3.1389 |
2.4711 |
3.1154 |
3.8071 |
2.5187 |
| H6 |
2.1834 |
1.1047 |
2.7112 |
2.1248 |
3.1389 |
| 3.8071 |
2.5187 |
2.4711 |
3.1154 |
| H7 |
2.1439 |
3.4841 |
1.0994 |
4.6265 |
2.4711 |
3.8071 |
| 1.8787 |
5.5989 |
4.8237 |
| H8 |
2.1414 |
2.7566 |
1.1019 |
4.1046 |
3.1154 |
2.5187 |
1.8787 |
| 4.8237 |
4.7166 |
| H9 |
3.4841 |
2.1439 |
4.6265 |
1.0994 |
3.8071 |
2.4711 |
5.5989 |
4.8237 |
| 1.8787 |
| H10 |
2.7566 |
2.1414 |
4.1046 |
1.1019 |
2.5187 |
3.1154 |
4.8237 |
4.7166 |
1.8787 |
|
Maximum atom distance is 5.5989Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.328 |
|
C2 |
C1 |
C3 |
124.328 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.276 |
|
C1 |
C3 |
H7 |
121.633 |
|
C1 |
C3 |
H8 |
121.188 |
|
C2 |
C1 |
H5 |
116.276 |
|
C2 |
C4 |
H9 |
121.633 |
|
C2 |
C4 |
H10 |
121.188 |
|
C3 |
C1 |
H5 |
119.396 |
|
C4 |
C2 |
H6 |
119.396 |
|
H7 |
C3 |
H8 |
117.179 |
|
H9 |
C4 |
H10 |
117.179 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.