return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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.
picture of 2-Butene, (E)-
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.