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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
B1B95/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3234 |
0.5802 |
0.0000 |
|
0.6148 |
0.2514 |
0.0000 |
| C2 |
-0.3234 |
-0.5802 |
0.0000 |
|
-0.6148 |
-0.2514 |
0.0000 |
| C3 |
-0.3234 |
1.9255 |
0.0000 |
|
1.8727 |
-0.5524 |
0.0000 |
| C4 |
0.3234 |
-1.9255 |
0.0000 |
|
-1.8727 |
0.5524 |
0.0000 |
| H5 |
1.4126 |
0.5696 |
0.0000 |
|
0.7352 |
1.3339 |
0.0000 |
| H6 |
-1.4126 |
-0.5696 |
0.0000 |
|
-0.7352 |
-1.3339 |
0.0000 |
| H7 |
-1.4122 |
1.8437 |
0.0000 |
|
1.6607 |
-1.6235 |
0.0000 |
| H8 |
1.4122 |
-1.8437 |
0.0000 |
|
-1.6607 |
1.6235 |
0.0000 |
| H9 |
-0.0272 |
2.5100 |
0.8772 |
|
2.4886 |
-0.3286 |
0.8772 |
| H10 |
-0.0272 |
2.5100 |
-0.8772 |
|
2.4886 |
-0.3286 |
-0.8772 |
| H11 |
0.0272 |
-2.5100 |
0.8772 |
|
-2.4886 |
0.3286 |
0.8772 |
| H12 |
0.0272 |
-2.5100 |
-0.8772 |
|
-2.4886 |
0.3286 |
-0.8772 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3284 |
1.4928 |
2.5057 |
1.0892 |
2.0822 |
2.1469 |
2.6572 |
2.1487 |
2.1487 |
3.2259 |
3.2259 |
| C2 |
1.3284 |
| 2.5057 |
1.4928 |
2.0822 |
1.0892 |
2.6572 |
2.1469 |
3.2259 |
3.2259 |
2.1487 |
2.1487 |
| C3 |
1.4928 |
2.5057 |
| 3.9050 |
2.2028 |
2.7225 |
1.0919 |
4.1497 |
1.0950 |
1.0950 |
4.5350 |
4.5350 |
| C4 |
2.5057 |
1.4928 |
3.9050 |
| 2.7225 |
2.2028 |
4.1497 |
1.0919 |
4.5350 |
4.5350 |
1.0950 |
1.0950 |
| H5 |
1.0892 |
2.0822 |
2.2028 |
2.7225 |
| 3.0462 |
3.0988 |
2.4133 |
2.5706 |
2.5706 |
3.4889 |
3.4889 |
| H6 |
2.0822 |
1.0892 |
2.7225 |
2.2028 |
3.0462 |
| 2.4133 |
3.0988 |
3.4889 |
3.4889 |
2.5706 |
2.5706 |
| H7 |
2.1469 |
2.6572 |
1.0919 |
4.1497 |
3.0988 |
2.4133 |
| 4.6448 |
1.7697 |
1.7697 |
4.6687 |
4.6687 |
| H8 |
2.6572 |
2.1469 |
4.1497 |
1.0919 |
2.4133 |
3.0988 |
4.6448 |
| 4.6687 |
4.6687 |
1.7697 |
1.7697 |
| H9 |
2.1487 |
3.2259 |
1.0950 |
4.5350 |
2.5706 |
3.4889 |
1.7697 |
4.6687 |
| 1.7545 |
5.0203 |
5.3180 |
| H10 |
2.1487 |
3.2259 |
1.0950 |
4.5350 |
2.5706 |
3.4889 |
1.7697 |
4.6687 |
1.7545 |
| 5.3180 |
5.0203 |
| H11 |
3.2259 |
2.1487 |
4.5350 |
1.0950 |
3.4889 |
2.5706 |
4.6687 |
1.7697 |
5.0203 |
5.3180 |
| 1.7545 |
| H12 |
3.2259 |
2.1487 |
4.5350 |
1.0950 |
3.4889 |
2.5706 |
4.6687 |
1.7697 |
5.3180 |
5.0203 |
1.7545 |
|
Maximum atom distance is 5.3180Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.183 |
|
C2 |
C1 |
C3 |
125.183 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.582 |
|
C1 |
C3 |
H7 |
111.382 |
|
C1 |
C3 |
H9 |
111.337 |
|
C1 |
C3 |
H10 |
111.337 |
|
C2 |
C1 |
H5 |
118.582 |
|
C2 |
C4 |
H8 |
111.382 |
|
C2 |
C4 |
H11 |
111.337 |
|
C2 |
C4 |
H12 |
111.337 |
|
C3 |
C1 |
H5 |
116.235 |
|
C4 |
C2 |
H6 |
116.235 |
|
H7 |
C3 |
H9 |
108.045 |
|
H7 |
C3 |
H10 |
108.045 |
|
H8 |
C4 |
H11 |
108.045 |
|
H8 |
C4 |
H12 |
108.045 |
|
H9 |
C3 |
H10 |
106.484 |
|
H11 |
C4 |
H12 |
106.484 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.