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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 CH2CCHCH3 (1,2-Butadiene)
1A' CS
1910171554
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 INChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N
PBEPBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6806 |
1.8339 |
0.0000 |
|
1.6141 |
-1.1050 |
0.0000 |
| C2 |
0.0000 |
0.7153 |
0.0000 |
|
0.6940 |
-0.1734 |
0.0000 |
| C3 |
0.6775 |
-0.4061 |
0.0000 |
|
-0.2297 |
0.7557 |
0.0000 |
| C4 |
0.0718 |
-1.7851 |
0.0000 |
|
-1.7145 |
0.5024 |
0.0000 |
| H5 |
-0.9762 |
2.3221 |
0.9319 |
|
2.0161 |
-1.5101 |
0.9319 |
| H6 |
-0.9762 |
2.3221 |
-0.9319 |
|
2.0161 |
-1.5101 |
-0.9319 |
| H7 |
1.7717 |
-0.3433 |
0.0000 |
|
0.0965 |
1.8021 |
0.0000 |
| H8 |
-1.0238 |
-1.7399 |
0.0000 |
|
-1.9362 |
-0.5714 |
0.0000 |
| H9 |
0.3964 |
-2.3543 |
-0.8846 |
|
-2.1880 |
0.9554 |
-0.8846 |
| H10 |
0.3964 |
-2.3543 |
0.8846 |
|
-2.1880 |
0.9554 |
0.8846 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3093 |
2.6195 |
3.6964 |
1.0928 |
1.0928 |
3.2794 |
3.5902 |
4.4140 |
4.4140 |
| C2 |
1.3093 |
|
1.3102 |
2.5015 |
2.0983 |
2.0983 |
2.0639 |
2.6601 |
3.2191 |
3.2191 |
| C3 |
2.6195 |
1.3102 |
|
1.5062 |
3.3235 |
3.3235 |
1.0961 |
2.1618 |
2.1580 |
2.1580 |
| C4 |
3.6964 |
2.5015 |
1.5062 |
| 4.3400 |
4.3400 |
2.2290 |
1.0965 |
1.1009 |
1.1009 |
| H5 |
1.0928 |
2.0983 |
3.3235 |
4.3400 |
| 1.8638 |
3.9400 |
4.1678 |
5.2012 |
4.8739 |
| H6 |
1.0928 |
2.0983 |
3.3235 |
4.3400 |
1.8638 |
| 3.9400 |
4.1678 |
4.8739 |
5.2012 |
| H7 |
3.2794 |
2.0639 |
1.0961 |
2.2290 |
3.9400 |
3.9400 |
| 3.1250 |
2.5920 |
2.5920 |
| H8 |
3.5902 |
2.6601 |
2.1618 |
1.0965 |
4.1678 |
4.1678 |
3.1250 |
| 1.7824 |
1.7824 |
| H9 |
4.4140 |
3.2191 |
2.1580 |
1.1009 |
5.2012 |
4.8739 |
2.5920 |
1.7824 |
| 1.7692 |
| H10 |
4.4140 |
3.2191 |
2.1580 |
1.1009 |
4.8739 |
5.2012 |
2.5920 |
1.7824 |
1.7692 |
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Maximum atom distance is 5.2012Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.816 |
|
C2 |
C3 |
C4 |
125.151 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.482 |
|
C2 |
C1 |
H6 |
121.482 |
|
C2 |
C3 |
H7 |
117.853 |
|
C3 |
C4 |
H8 |
111.350 |
|
C3 |
C4 |
H9 |
110.783 |
|
C3 |
C4 |
H10 |
110.783 |
|
C4 |
C3 |
H7 |
116.996 |
|
H5 |
C1 |
H6 |
117.035 |
|
H8 |
C4 |
H9 |
108.419 |
|
H8 |
C4 |
H10 |
108.419 |
|
H9 |
C4 |
H10 |
106.939 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.