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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
B3PW91/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6641 |
0.0000 |
|
0.5383 |
-0.3888 |
0.0000 |
| C2 |
0.0000 |
-0.6641 |
0.0000 |
|
-0.5383 |
0.3888 |
0.0000 |
| C3 |
-1.2188 |
1.5264 |
0.0000 |
|
0.5237 |
-1.8818 |
0.0000 |
| C4 |
1.2188 |
-1.5264 |
0.0000 |
|
-0.5237 |
1.8818 |
0.0000 |
| H5 |
0.9572 |
1.1831 |
0.0000 |
|
1.5196 |
0.0832 |
0.0000 |
| H6 |
-0.9572 |
-1.1831 |
0.0000 |
|
-1.5196 |
-0.0832 |
0.0000 |
| H7 |
-2.1316 |
0.9287 |
0.0000 |
|
-0.4953 |
-2.2718 |
0.0000 |
| H8 |
2.1316 |
-0.9287 |
0.0000 |
|
0.4953 |
2.2718 |
0.0000 |
| H9 |
-1.2417 |
2.1807 |
0.8768 |
|
1.0407 |
-2.2834 |
0.8768 |
| H10 |
-1.2417 |
2.1807 |
-0.8768 |
|
1.0407 |
-2.2834 |
-0.8768 |
| H11 |
1.2417 |
-2.1807 |
0.8768 |
|
-1.0407 |
2.2834 |
0.8768 |
| H12 |
1.2417 |
-2.1807 |
-0.8768 |
|
-1.0407 |
2.2834 |
-0.8768 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3281 |
1.4930 |
2.5067 |
1.0889 |
2.0805 |
2.1480 |
2.6610 |
2.1472 |
2.1472 |
3.2254 |
3.2254 |
| C2 |
1.3281 |
| 2.5067 |
1.4930 |
2.0805 |
1.0889 |
2.6610 |
2.1480 |
3.2254 |
3.2254 |
2.1472 |
2.1472 |
| C3 |
1.4930 |
2.5067 |
| 3.9065 |
2.2029 |
2.7221 |
1.0911 |
4.1536 |
1.0942 |
1.0942 |
4.5348 |
4.5348 |
| C4 |
2.5067 |
1.4930 |
3.9065 |
| 2.7221 |
2.2029 |
4.1536 |
1.0911 |
4.5348 |
4.5348 |
1.0942 |
1.0942 |
| H5 |
1.0889 |
2.0805 |
2.2029 |
2.7221 |
| 3.0437 |
3.0993 |
2.4164 |
2.5689 |
2.5689 |
3.4878 |
3.4878 |
| H6 |
2.0805 |
1.0889 |
2.7221 |
2.2029 |
3.0437 |
| 2.4164 |
3.0993 |
3.4878 |
3.4878 |
2.5689 |
2.5689 |
| H7 |
2.1480 |
2.6610 |
1.0911 |
4.1536 |
3.0993 |
2.4164 |
| 4.6503 |
1.7686 |
1.7686 |
4.6708 |
4.6708 |
| H8 |
2.6610 |
2.1480 |
4.1536 |
1.0911 |
2.4164 |
3.0993 |
4.6503 |
| 4.6708 |
4.6708 |
1.7686 |
1.7686 |
| H9 |
2.1472 |
3.2254 |
1.0942 |
4.5348 |
2.5689 |
3.4878 |
1.7686 |
4.6708 |
| 1.7536 |
5.0188 |
5.3163 |
| H10 |
2.1472 |
3.2254 |
1.0942 |
4.5348 |
2.5689 |
3.4878 |
1.7686 |
4.6708 |
1.7536 |
| 5.3163 |
5.0188 |
| H11 |
3.2254 |
2.1472 |
4.5348 |
1.0942 |
3.4878 |
2.5689 |
4.6708 |
1.7686 |
5.0188 |
5.3163 |
| 1.7536 |
| H12 |
3.2254 |
2.1472 |
4.5348 |
1.0942 |
3.4878 |
2.5689 |
4.6708 |
1.7686 |
5.3163 |
5.0188 |
1.7536 |
|
Maximum atom distance is 5.3163Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.279 |
|
C2 |
C1 |
C3 |
125.279 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.468 |
|
C1 |
C3 |
H7 |
111.508 |
|
C1 |
C3 |
H9 |
111.250 |
|
C1 |
C3 |
H10 |
111.250 |
|
C2 |
C1 |
H5 |
118.468 |
|
C2 |
C4 |
H8 |
111.508 |
|
C2 |
C4 |
H11 |
111.250 |
|
C2 |
C4 |
H12 |
111.250 |
|
C3 |
C1 |
H5 |
116.253 |
|
C4 |
C2 |
H6 |
116.253 |
|
H7 |
C3 |
H9 |
108.060 |
|
H7 |
C3 |
H10 |
108.060 |
|
H8 |
C4 |
H11 |
108.060 |
|
H8 |
C4 |
H12 |
108.060 |
|
H9 |
C3 |
H10 |
106.502 |
|
H11 |
C4 |
H12 |
106.502 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.