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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, (E)-)
1Ag C2h
1910171554
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ INChIKey=IAQRGUVFOMOMEM-ONEGZZNKSA-N
QCISD/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6719 |
0.0000 |
|
0.5415 |
-0.3978 |
0.0000 |
| C2 |
0.0000 |
-0.6719 |
0.0000 |
|
-0.5415 |
0.3978 |
0.0000 |
| C3 |
-1.2578 |
1.5373 |
0.0000 |
|
0.4943 |
-1.9238 |
0.0000 |
| C4 |
1.2578 |
-1.5373 |
0.0000 |
|
-0.4943 |
1.9238 |
0.0000 |
| H5 |
0.9529 |
1.2106 |
0.0000 |
|
1.5398 |
0.0513 |
0.0000 |
| H6 |
-0.9529 |
-1.2106 |
0.0000 |
|
-1.5398 |
-0.0513 |
0.0000 |
| H7 |
-2.1583 |
0.9055 |
0.0000 |
|
-0.5480 |
-2.2755 |
0.0000 |
| H8 |
2.1583 |
-0.9055 |
0.0000 |
|
0.5480 |
2.2755 |
0.0000 |
| H9 |
-1.2882 |
2.1852 |
0.8897 |
|
0.9984 |
-2.3319 |
0.8897 |
| H10 |
-1.2882 |
2.1852 |
-0.8897 |
|
0.9984 |
-2.3319 |
-0.8897 |
| H11 |
1.2882 |
-2.1852 |
0.8897 |
|
-0.9984 |
2.3319 |
0.8897 |
| H12 |
1.2882 |
-2.1852 |
-0.8897 |
|
-0.9984 |
2.3319 |
-0.8897 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3439 |
1.5267 |
2.5422 |
1.0946 |
2.1099 |
2.1709 |
2.6733 |
2.1774 |
2.1774 |
3.2580 |
3.2580 |
| C2 |
1.3439 |
| 2.5422 |
1.5267 |
2.1099 |
1.0946 |
2.6733 |
2.1709 |
3.2580 |
3.2580 |
2.1774 |
2.1774 |
| C3 |
1.5267 |
2.5422 |
| 3.9726 |
2.2348 |
2.7647 |
1.1000 |
4.1996 |
1.1011 |
1.1011 |
4.5968 |
4.5968 |
| C4 |
2.5422 |
1.5267 |
3.9726 |
| 2.7647 |
2.2348 |
4.1996 |
1.1000 |
4.5968 |
4.5968 |
1.1011 |
1.1011 |
| H5 |
1.0946 |
2.1099 |
2.2348 |
2.7647 |
| 3.0813 |
3.1261 |
2.4353 |
2.6008 |
2.6008 |
3.5264 |
3.5264 |
| H6 |
2.1099 |
1.0946 |
2.7647 |
2.2348 |
3.0813 |
| 2.4353 |
3.1261 |
3.5264 |
3.5264 |
2.6008 |
2.6008 |
| H7 |
2.1709 |
2.6733 |
1.1000 |
4.1996 |
3.1261 |
2.4353 |
| 4.6810 |
1.7850 |
1.7850 |
4.7140 |
4.7140 |
| H8 |
2.6733 |
2.1709 |
4.1996 |
1.1000 |
2.4353 |
3.1261 |
4.6810 |
| 4.7140 |
4.7140 |
1.7850 |
1.7850 |
| H9 |
2.1774 |
3.2580 |
1.1011 |
4.5968 |
2.6008 |
3.5264 |
1.7850 |
4.7140 |
| 1.7795 |
5.0733 |
5.3763 |
| H10 |
2.1774 |
3.2580 |
1.1011 |
4.5968 |
2.6008 |
3.5264 |
1.7850 |
4.7140 |
1.7795 |
| 5.3763 |
5.0733 |
| H11 |
3.2580 |
2.1774 |
4.5968 |
1.1011 |
3.5264 |
2.6008 |
4.7140 |
1.7850 |
5.0733 |
5.3763 |
| 1.7795 |
| H12 |
3.2580 |
2.1774 |
4.5968 |
1.1011 |
3.5264 |
2.6008 |
4.7140 |
1.7850 |
5.3763 |
5.0733 |
1.7795 |
|
Maximum atom distance is 5.3763Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.529 |
|
C2 |
C1 |
C3 |
124.529 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.476 |
|
C1 |
C3 |
H7 |
110.415 |
|
C1 |
C3 |
H9 |
110.871 |
|
C1 |
C3 |
H10 |
110.871 |
|
C2 |
C1 |
H5 |
119.476 |
|
C2 |
C4 |
H8 |
110.415 |
|
C2 |
C4 |
H11 |
110.871 |
|
C2 |
C4 |
H12 |
110.871 |
|
C3 |
C1 |
H5 |
115.995 |
|
C4 |
C2 |
H6 |
115.995 |
|
H7 |
C3 |
H9 |
108.385 |
|
H7 |
C3 |
H10 |
108.385 |
|
H8 |
C4 |
H11 |
108.385 |
|
H8 |
C4 |
H12 |
108.385 |
|
H9 |
C3 |
H10 |
107.817 |
|
H11 |
C4 |
H12 |
107.817 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.