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Geometry for C5H10 (2-Butene, 2-methyl-) 1A' CS

1910171554
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 INChIKey=BKOOMYPCSUNDGP-UHFFFAOYSA-N

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5028 0.4850 0.0000   0.3339 -1.5435 0.0000
H2 -1.9534 -0.5053 0.0000   -0.6962 -1.8938 0.0000
H3 -1.8648 1.0241 0.8790   0.8344 -1.9570 0.8790
H4 -1.8648 1.0241 -0.8790   0.8344 -1.9570 -0.8790
C5 0.2728 -2.0892 0.0000   -2.0520 0.4783 0.0000
H6 0.6517 -2.6148 -0.8791   -2.5374 0.9074 -0.8791
H7 0.6517 -2.6148 0.8791   -2.5374 0.9074 0.8791
H8 -0.8122 -2.1762 0.0000   -2.2459 -0.5927 0.0000
C9 0.7433 -0.6660 0.0000   -0.5892 0.8055 0.0000
H10 1.8245 -0.5468 0.0000   -0.3635 1.8697 0.0000
C11 0.0000 0.4487 0.0000   0.4465 -0.0444 0.0000
C12 0.6459 1.8076 0.0000   1.8627 0.4637 0.0000
H13 1.7335 1.7335 0.0000   1.8966 1.5534 0.0000
H14 0.3397 2.3797 0.8796   2.4016 0.1024 0.8796
H15 0.3397 2.3797 -0.8796   2.4016 0.1024 -0.8796
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 C11 C12 H13 H14 H15
C1 1.0880 1.0928 1.0928 3.1272 3.8760 3.8760 2.7494 2.5238 3.4837 1.5033 2.5231 3.4688 2.7854 2.7854
H2 1.0880 1.7662 1.7662 2.7322 3.4655 3.4655 2.0235 2.7015 3.7782 2.1739 3.4793 4.3134 3.7888 3.7888
H3 1.0928 1.7662 1.7581 3.8774 4.7608 4.4243 3.4817 3.2297 4.1050 2.1404 2.7731 3.7714 2.5879 3.1289
H4 1.0928 1.7662 1.7581 3.8774 4.4243 4.7608 3.4817 3.2297 4.1050 2.1404 2.7731 3.7714 3.1289 2.5879
C5 3.1272 2.7322 3.8774 3.8774 1.0920 1.0920 1.0884 1.4990 2.1880 2.5526 3.9147 4.0923 4.5552 4.5552
H6 3.8760 3.4655 4.7608 4.4243 1.0920 1.7581 1.7630 2.1398 2.5347 3.2531 4.5089 4.5663 5.3043 5.0042
H7 3.8760 3.4655 4.4243 4.7608 1.0920 1.7581 1.7630 2.1398 2.5347 3.2531 4.5089 4.5663 5.0042 5.3043
H8 2.7494 2.0235 3.4817 3.4817 1.0884 1.7630 1.7630 2.1680 3.0996 2.7477 4.2423 4.6655 4.7809 4.7809
C9 2.5238 2.7015 3.2297 3.2297 1.4990 2.1398 2.1398 2.1680 1.0878 1.3398 2.4755 2.5958 3.1958 3.1958
H10 3.4837 3.7782 4.1050 4.1050 2.1880 2.5347 2.5347 3.0996 1.0878 2.0785 2.6330 2.2821 3.3975 3.3975
C11 1.5033 2.1739 2.1404 2.1404 2.5526 3.2531 3.2531 2.7477 1.3398 2.0785 1.5046 2.1577 2.1489 2.1489
C12 2.5231 3.4793 2.7731 2.7731 3.9147 4.5089 4.5089 4.2423 2.4755 2.6330 1.5046 1.0902 1.0930 1.0930
H13 3.4688 4.3134 3.7714 3.7714 4.0923 4.5663 4.5663 4.6655 2.5958 2.2821 2.1577 1.0902 1.7703 1.7703
H14 2.7854 3.7888 2.5879 3.1289 4.5552 5.3043 5.0042 4.7809 3.1958 3.3975 2.1489 1.0930 1.7703 1.7592
H15 2.7854 3.7888 3.1289 2.5879 4.5552 5.0042 5.3043 4.7809 3.1958 3.3975 2.1489 1.0930 1.7703 1.7592
Maximum atom distance is 5.3043Å between atoms H6 and H14.
picture of 2-Butene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C11 C9 125.078 C1 C11 C12 114.036
C5 C9 C11 128.013 C9 C11 C12 120.885
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.167 H2 C1 H4 108.167
H2 C1 C11 113.082 H3 C1 H4 107.099
H3 C1 C11 110.061 H4 C1 C11 110.061
C5 C9 H10 114.585 H6 C5 H7 107.215
H6 C5 H8 107.905 H6 C5 C9 110.366
H7 C5 H8 107.905 H7 C5 C9 110.366
H8 C5 C9 112.877 H10 C9 C11 117.402
C11 C12 H13 111.523 C11 C12 H14 110.638
C11 C12 H15 110.638 H13 C12 H14 108.364
H13 C12 H15 108.364 H14 C12 H15 107.169

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