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

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