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, (Z)-) 1A1 C2V

1910171554
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3- INChIKey=IAQRGUVFOMOMEM-ARJAWSKDSA-N

M06-2X/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6666 0.6771   0.6771 0.0000 0.6666
C2 0.0000 -0.6666 0.6771   0.6771 0.0000 -0.6666
C3 0.0000 1.5742 -0.5314   -0.5314 0.0000 1.5742
C4 0.0000 -1.5742 -0.5314   -0.5314 0.0000 -1.5742
H5 0.0000 1.1812 1.6356   1.6356 0.0000 1.1812
H6 0.0000 -1.1812 1.6356   1.6356 0.0000 -1.1812
H7 0.0000 1.0128 -1.4674   -1.4674 0.0000 1.0128
H8 0.0000 -1.0128 -1.4674   -1.4674 0.0000 -1.0128
H9 -0.8836 2.2232 -0.5212   -0.5212 -0.8836 2.2232
H10 0.8836 2.2232 -0.5212   -0.5212 0.8836 2.2232
H11 0.8836 -2.2232 -0.5212   -0.5212 0.8836 -2.2232
H12 -0.8836 -2.2232 -0.5212   -0.5212 -0.8836 -2.2232
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.3332 1.5113 2.5459 1.0879 2.0816 2.1722 2.7238 2.1540 2.1540 3.2507 3.2507
C2 1.3332 2.5459 1.5113 2.0816 1.0879 2.7238 2.1722 3.2507 3.2507 2.1540 2.1540
C3 1.5113 2.5459 3.1484 2.2024 3.5054 1.0914 2.7511 1.0963 1.0963 3.8988 3.8988
C4 2.5459 1.5113 3.1484 3.5054 2.2024 2.7511 1.0914 3.8988 3.8988 1.0963 1.0963
H5 1.0879 2.0816 2.2024 3.5054 2.3623 3.1075 3.8003 2.5531 2.5531 4.1258 4.1258
H6 2.0816 1.0879 3.5054 2.2024 2.3623 3.8003 3.1075 4.1258 4.1258 2.5531 2.5531
H7 2.1722 2.7238 1.0914 2.7511 3.1075 3.8003 2.0256 1.7723 1.7723 3.4853 3.4853
H8 2.7238 2.1722 2.7511 1.0914 3.8003 3.1075 2.0256 3.4853 3.4853 1.7723 1.7723
H9 2.1540 3.2507 1.0963 3.8988 2.5531 4.1258 1.7723 3.4853 1.7672 4.7846 4.4463
H10 2.1540 3.2507 1.0963 3.8988 2.5531 4.1258 1.7723 3.4853 1.7672 4.4463 4.7846
H11 3.2507 2.1540 3.8988 1.0963 4.1258 2.5531 3.4853 1.7723 4.7846 4.4463 1.7672
H12 3.2507 2.1540 3.8988 1.0963 4.1258 2.5531 3.4853 1.7723 4.4463 4.7846 1.7672
Maximum atom distance is 4.7846Å between atoms H9 and H11.
picture of 2-Butene, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 126.909 C2 C1 C3 126.909
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.228 C1 C3 H7 112.136
C1 C3 H9 110.368 C1 C3 H10 110.368
C2 C1 H5 118.228 C2 C4 H8 112.136
C2 C4 H11 110.368 C2 C4 H12 110.368
C3 C1 H5 114.863 C4 C2 H6 114.863
H7 C3 H9 108.207 H7 C3 H10 108.207
H8 C4 H11 108.207 H8 C4 H12 108.207
H9 C3 H10 107.401 H11 C4 H12 107.401

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.