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 C5H10 (1-Butene, 2-methyl-) 1A C1

1910171554
InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3 INChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N

BLYP/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0168 1.3357 0.0198   -1.0363 1.3207 0.0214
H2 0.3870 1.9088 -0.6829   -0.4168 1.9024 -0.6835
H3 2.0625 1.4369 -0.3067   -2.0842 1.4061 -0.3024
H4 0.9149 1.8313 1.0025   -0.9391 1.8186 1.0035
C5 -1.9351 0.0863 -0.3986   1.9325 0.1144 -0.4038
H6 -1.8972 1.1763 -0.5528   1.8782 1.2036 -0.5588
H7 -2.9345 -0.1572 -0.0040   2.9365 -0.1140 -0.0116
H8 -1.8306 -0.3966 -1.3833   1.8326 -0.3709 -1.3878
C9 -0.8296 -0.3989 0.5755   0.8369 -0.3861 0.5737
H10 -0.9497 -1.4819 0.7454   0.9733 -1.4672 0.7441
H11 -0.9858 0.0919 1.5557   0.9884 0.1078 1.5530
C12 0.5916 -0.1206 0.0977   -0.5895 -0.1292 0.0994
C13 1.4317 -1.1212 -0.2325   -1.4156 -1.1423 -0.2278
H14 1.1289 -2.1702 -0.1693   -1.0974 -2.1867 -0.1645
H15 2.4515 -0.9276 -0.5766   -2.4392 -0.9640 -0.5693
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 C13 H14 H15
C1 1.1040 1.1001 1.1053 3.2326 2.9740 4.2240 3.6163 2.5936 3.5118 2.8136 1.5191 2.5044 3.5128 2.7453
H2 1.1040 1.7809 1.7679 2.9656 2.4023 3.9701 3.2747 2.8964 3.9146 3.1933 2.1840 3.2365 4.1776 3.5098
H3 1.1001 1.7809 1.7851 4.2205 3.9759 5.2538 4.4358 3.5373 4.3243 3.8170 2.1801 2.6357 3.7284 2.4114
H4 1.1053 1.7679 1.7851 3.6237 3.2797 4.4481 4.2654 2.8635 3.8106 2.6352 2.1756 3.2419 4.1750 3.5308
C5 3.2326 2.9656 4.2205 3.6237 1.1015 1.1018 1.1017 1.5512 2.1769 2.1727 2.5833 3.5805 3.8121 4.5057
H6 2.9740 2.4023 3.9759 3.2797 1.1015 1.7763 1.7799 2.2122 3.1063 2.5401 2.8809 4.0574 4.5280 4.8310
H7 4.2240 3.9701 5.2538 4.4481 1.1018 1.7763 1.7828 2.1966 2.5012 2.5085 3.5278 4.4772 4.5377 5.4709
H8 3.6163 3.2747 4.4358 4.2654 1.1017 1.7799 1.7828 2.1998 2.5466 3.0968 2.8525 3.5343 3.6576 4.3897
C9 2.5936 2.8964 3.5373 2.8635 1.5512 2.2122 2.1966 2.1998 1.1028 1.1073 1.5250 2.5076 2.7437 3.5175
H10 3.5118 3.9146 4.3243 3.8106 2.1769 3.1063 2.5012 2.5466 1.1028 1.7706 2.1560 2.5995 2.3730 3.6910
H11 2.8136 3.1933 3.8170 2.6352 2.1727 2.5401 2.5085 3.0968 1.1073 1.7706 2.1585 3.2424 3.5446 4.1715
C12 1.5191 2.1840 2.1801 2.1756 2.5833 2.8809 3.5278 2.8525 1.5250 2.1560 2.1585 1.3475 2.1355 2.1366
C13 2.5044 3.2365 2.6357 3.2419 3.5805 4.0574 4.4772 3.5343 2.5076 2.5995 3.2424 1.3475 1.0936 1.0936
H14 3.5128 4.1776 3.7284 4.1750 3.8121 4.5280 4.5377 3.6576 2.7437 2.3730 3.5446 2.1355 1.0936 1.8599
H15 2.7453 3.5098 2.4114 3.5308 4.5057 4.8310 5.4709 4.3897 3.5175 3.6910 4.1715 2.1366 1.0936 1.8599
Maximum atom distance is 5.4709Å between atoms H7 and H15.
picture of 1-Butene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C12 C9 116.860 C1 C12 C13 121.653
C5 C9 C12 114.225 C9 C12 C13 121.486
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 107.793 H2 C1 H4 106.295
H2 C1 C12 111.756 H3 C1 H4 108.074
H3 C1 C12 111.676 H4 C1 C12 111.005
C5 C9 H10 109.042 C5 C9 H11 108.467
H6 C5 H7 107.455 H6 C5 H8 107.783
H6 C5 C9 111.894 H7 C5 H8 108.016
H7 C5 C9 110.636 H8 C5 C9 110.893
H10 C9 H11 106.474 H10 C9 C12 109.204
H11 C9 C12 109.142 C12 C13 H14 121.698
C12 C13 H15 121.805 H14 C13 H15 116.496

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