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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 CH3CHCHCH3 (2-Butene, (Z)-)
1A1 C2V
1910171554
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3- INChIKey=IAQRGUVFOMOMEM-ARJAWSKDSA-N
M06-2X/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6666 |
0.6771 |
|
0.6771 |
0.0000 |
0.6666 |
| C2 |
0.0000 |
-0.6666 |
0.6771 |
|
0.6771 |
0.0000 |
-0.6666 |
| C3 |
0.0000 |
1.5742 |
-0.5314 |
|
-0.5314 |
0.0000 |
1.5742 |
| C4 |
0.0000 |
-1.5742 |
-0.5314 |
|
-0.5314 |
0.0000 |
-1.5742 |
| H5 |
0.0000 |
1.1812 |
1.6356 |
|
1.6356 |
0.0000 |
1.1812 |
| H6 |
0.0000 |
-1.1812 |
1.6356 |
|
1.6356 |
0.0000 |
-1.1812 |
| H7 |
0.0000 |
1.0128 |
-1.4674 |
|
-1.4674 |
0.0000 |
1.0128 |
| H8 |
0.0000 |
-1.0128 |
-1.4674 |
|
-1.4674 |
0.0000 |
-1.0128 |
| H9 |
-0.8836 |
2.2232 |
-0.5212 |
|
-0.5212 |
-0.8836 |
2.2232 |
| H10 |
0.8836 |
2.2232 |
-0.5212 |
|
-0.5212 |
0.8836 |
2.2232 |
| H11 |
0.8836 |
-2.2232 |
-0.5212 |
|
-0.5212 |
0.8836 |
-2.2232 |
| H12 |
-0.8836 |
-2.2232 |
-0.5212 |
|
-0.5212 |
-0.8836 |
-2.2232 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3332 |
1.5113 |
2.5459 |
1.0879 |
2.0816 |
2.1722 |
2.7238 |
2.1540 |
2.1540 |
3.2507 |
3.2507 |
| C2 |
1.3332 |
| 2.5459 |
1.5113 |
2.0816 |
1.0879 |
2.7238 |
2.1722 |
3.2507 |
3.2507 |
2.1540 |
2.1540 |
| C3 |
1.5113 |
2.5459 |
| 3.1484 |
2.2024 |
3.5054 |
1.0914 |
2.7511 |
1.0963 |
1.0963 |
3.8988 |
3.8988 |
| C4 |
2.5459 |
1.5113 |
3.1484 |
| 3.5054 |
2.2024 |
2.7511 |
1.0914 |
3.8988 |
3.8988 |
1.0963 |
1.0963 |
| H5 |
1.0879 |
2.0816 |
2.2024 |
3.5054 |
| 2.3623 |
3.1075 |
3.8003 |
2.5531 |
2.5531 |
4.1258 |
4.1258 |
| H6 |
2.0816 |
1.0879 |
3.5054 |
2.2024 |
2.3623 |
| 3.8003 |
3.1075 |
4.1258 |
4.1258 |
2.5531 |
2.5531 |
| H7 |
2.1722 |
2.7238 |
1.0914 |
2.7511 |
3.1075 |
3.8003 |
| 2.0256 |
1.7723 |
1.7723 |
3.4853 |
3.4853 |
| H8 |
2.7238 |
2.1722 |
2.7511 |
1.0914 |
3.8003 |
3.1075 |
2.0256 |
| 3.4853 |
3.4853 |
1.7723 |
1.7723 |
| H9 |
2.1540 |
3.2507 |
1.0963 |
3.8988 |
2.5531 |
4.1258 |
1.7723 |
3.4853 |
| 1.7672 |
4.7846 |
4.4463 |
| H10 |
2.1540 |
3.2507 |
1.0963 |
3.8988 |
2.5531 |
4.1258 |
1.7723 |
3.4853 |
1.7672 |
| 4.4463 |
4.7846 |
| H11 |
3.2507 |
2.1540 |
3.8988 |
1.0963 |
4.1258 |
2.5531 |
3.4853 |
1.7723 |
4.7846 |
4.4463 |
| 1.7672 |
| H12 |
3.2507 |
2.1540 |
3.8988 |
1.0963 |
4.1258 |
2.5531 |
3.4853 |
1.7723 |
4.4463 |
4.7846 |
1.7672 |
|
Maximum atom distance is 4.7846Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
126.909 |
|
C2 |
C1 |
C3 |
126.909 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.228 |
|
C1 |
C3 |
H7 |
112.136 |
|
C1 |
C3 |
H9 |
110.368 |
|
C1 |
C3 |
H10 |
110.368 |
|
C2 |
C1 |
H5 |
118.228 |
|
C2 |
C4 |
H8 |
112.136 |
|
C2 |
C4 |
H11 |
110.368 |
|
C2 |
C4 |
H12 |
110.368 |
|
C3 |
C1 |
H5 |
114.863 |
|
C4 |
C2 |
H6 |
114.863 |
|
H7 |
C3 |
H9 |
108.207 |
|
H7 |
C3 |
H10 |
108.207 |
|
H8 |
C4 |
H11 |
108.207 |
|
H8 |
C4 |
H12 |
108.207 |
|
H9 |
C3 |
H10 |
107.401 |
|
H11 |
C4 |
H12 |
107.401 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.