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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
B97D3/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6693 |
0.6654 |
|
0.6654 |
0.0000 |
0.6693 |
| C2 |
0.0000 |
-0.6693 |
0.6654 |
|
0.6654 |
0.0000 |
-0.6693 |
| C3 |
0.0000 |
1.5856 |
-0.5226 |
|
-0.5226 |
0.0000 |
1.5856 |
| C4 |
0.0000 |
-1.5856 |
-0.5226 |
|
-0.5226 |
0.0000 |
-1.5856 |
| H5 |
0.0000 |
1.1695 |
1.6347 |
|
1.6347 |
0.0000 |
1.1695 |
| H6 |
0.0000 |
-1.1695 |
1.6347 |
|
1.6347 |
0.0000 |
-1.1695 |
| H7 |
0.0000 |
1.0500 |
-1.4752 |
|
-1.4752 |
0.0000 |
1.0500 |
| H8 |
0.0000 |
-1.0500 |
-1.4752 |
|
-1.4752 |
0.0000 |
-1.0500 |
| H9 |
-0.8796 |
2.2423 |
-0.5081 |
|
-0.5081 |
-0.8796 |
2.2423 |
| H10 |
0.8796 |
2.2423 |
-0.5081 |
|
-0.5081 |
0.8796 |
2.2423 |
| H11 |
0.8796 |
-2.2423 |
-0.5081 |
|
-0.5081 |
0.8796 |
-2.2423 |
| H12 |
-0.8796 |
-2.2423 |
-0.5081 |
|
-0.5081 |
-0.8796 |
-2.2423 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3386 |
1.5003 |
2.5487 |
1.0907 |
2.0786 |
2.1742 |
2.7455 |
2.1506 |
2.1506 |
3.2601 |
3.2601 |
| C2 |
1.3386 |
| 2.5487 |
1.5003 |
2.0786 |
1.0907 |
2.7455 |
2.1742 |
3.2601 |
3.2601 |
2.1506 |
2.1506 |
| C3 |
1.5003 |
2.5487 |
| 3.1712 |
2.1971 |
3.4992 |
1.0928 |
2.8024 |
1.0977 |
1.0977 |
3.9276 |
3.9276 |
| C4 |
2.5487 |
1.5003 |
3.1712 |
| 3.4992 |
2.1971 |
2.8024 |
1.0928 |
3.9276 |
3.9276 |
1.0977 |
1.0977 |
| H5 |
1.0907 |
2.0786 |
2.1971 |
3.4992 |
| 2.3390 |
3.1122 |
3.8206 |
2.5527 |
2.5527 |
4.1237 |
4.1237 |
| H6 |
2.0786 |
1.0907 |
3.4992 |
2.1971 |
2.3390 |
| 3.8206 |
3.1122 |
4.1237 |
4.1237 |
2.5527 |
2.5527 |
| H7 |
2.1742 |
2.7455 |
1.0928 |
2.8024 |
3.1122 |
3.8206 |
| 2.1000 |
1.7693 |
1.7693 |
3.5423 |
3.5423 |
| H8 |
2.7455 |
2.1742 |
2.8024 |
1.0928 |
3.8206 |
3.1122 |
2.1000 |
| 3.5423 |
3.5423 |
1.7693 |
1.7693 |
| H9 |
2.1506 |
3.2601 |
1.0977 |
3.9276 |
2.5527 |
4.1237 |
1.7693 |
3.5423 |
| 1.7591 |
4.8172 |
4.4845 |
| H10 |
2.1506 |
3.2601 |
1.0977 |
3.9276 |
2.5527 |
4.1237 |
1.7693 |
3.5423 |
1.7591 |
| 4.4845 |
4.8172 |
| H11 |
3.2601 |
2.1506 |
3.9276 |
1.0977 |
4.1237 |
2.5527 |
3.5423 |
1.7693 |
4.8172 |
4.4845 |
| 1.7591 |
| H12 |
3.2601 |
2.1506 |
3.9276 |
1.0977 |
4.1237 |
2.5527 |
3.5423 |
1.7693 |
4.4845 |
4.8172 |
1.7591 |
|
Maximum atom distance is 4.8172Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
129.742 |
|
C2 |
C1 |
C3 |
129.742 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.499 |
|
C1 |
C3 |
H7 |
113.981 |
|
C1 |
C3 |
H9 |
110.886 |
|
C1 |
C3 |
H10 |
110.886 |
|
C2 |
C1 |
H5 |
116.499 |
|
C2 |
C4 |
H8 |
113.981 |
|
C2 |
C4 |
H11 |
110.886 |
|
C2 |
C4 |
H12 |
110.886 |
|
C3 |
C1 |
H5 |
113.759 |
|
C4 |
C2 |
H6 |
113.759 |
|
H7 |
C3 |
H9 |
107.217 |
|
H7 |
C3 |
H10 |
107.217 |
|
H8 |
C4 |
H11 |
107.217 |
|
H8 |
C4 |
H12 |
107.217 |
|
H9 |
C3 |
H10 |
106.267 |
|
H11 |
C4 |
H12 |
106.267 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.