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

B3LYP/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0467 1.3140 0.0010   -1.0644 1.2996 0.0013
H2 0.3983 1.8857 -0.6747   -0.4252 1.8791 -0.6766
H3 2.0723 1.3726 -0.3751   -2.0915 1.3437 -0.3727
H4 1.0066 1.8016 0.9844   -1.0289 1.7893 0.9839
C5 -1.9013 0.0850 -0.4266   1.8991 0.1102 -0.4307
H6 -1.8067 1.1458 -0.6805   1.7896 1.1692 -0.6859
H7 -2.9109 -0.0830 -0.0356   2.9117 -0.0435 -0.0416
H8 -1.7784 -0.5019 -1.3425   1.7823 -0.4797 -1.3455
C9 -0.8352 -0.3348 0.6196   0.8410 -0.3225 0.6183
H10 -0.9791 -1.3910 0.8744   0.9997 -1.3763 0.8744
H11 -0.9817 0.2516 1.5373   0.9814 0.2672 1.5348
C12 0.5835 -0.1273 0.1098   -0.5815 -0.1350 0.1112
C13 1.3684 -1.1531 -0.2280   -1.3531 -1.1719 -0.2234
H14 1.0322 -2.1818 -0.1370   -1.0028 -2.1958 -0.1316
H15 2.3752 -1.0029 -0.6060   -2.3626 -1.0359 -0.5995
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 C13 H14 H15
C1 1.0972 1.0940 1.0984 3.2224 2.9385 4.1970 3.6171 2.5773 3.4905 2.7573 1.5177 2.4985 3.4985 2.7388
H2 1.0972 1.7764 1.7691 2.9312 2.3259 3.9032 3.2992 2.8508 3.8773 3.0769 2.1683 3.2210 4.1515 3.5010
H3 1.0940 1.7764 1.7799 4.1773 3.8977 5.2025 4.3906 3.5154 4.3023 3.7737 2.1682 2.6260 3.7110 2.4058
H4 1.0984 1.7691 1.7799 3.6597 3.3341 4.4653 4.2985 2.8442 3.7614 2.5810 2.1597 3.2142 4.1383 3.5025
C5 3.2224 2.9312 4.1773 3.6597 1.0948 1.0957 1.0947 1.5515 2.1730 2.1749 2.5509 3.5019 3.7186 4.4163
H6 2.9385 2.3259 3.8977 3.3341 1.0948 1.7734 1.7759 2.1969 3.0884 2.5296 2.8211 3.9460 4.4077 4.7022
H7 4.1970 3.9032 5.2025 4.4653 1.0957 1.7734 1.7794 2.1912 2.5042 2.5115 3.4977 4.4153 4.4681 5.3958
H8 3.6171 3.2992 4.3906 4.2985 1.0947 1.7759 1.7794 2.1835 2.5188 3.0815 2.7979 3.4013 3.4893 4.2481
C9 2.5773 2.8508 3.5154 2.8442 1.5515 2.1969 2.1912 2.1835 1.0960 1.0988 1.5218 2.4988 2.7333 3.5008
H10 3.4905 3.8773 4.3023 3.7614 2.1730 3.0884 2.5042 2.5188 1.0960 1.7713 2.1502 2.6044 2.3861 3.6869
H11 2.7573 3.0769 3.7737 2.5810 2.1749 2.5296 2.5115 3.0815 1.0988 1.7713 2.1519 3.2576 3.5749 4.1756
C12 1.5177 2.1683 2.1682 2.1597 2.5509 2.8211 3.4977 2.7979 1.5218 2.1502 2.1519 1.3351 2.1174 2.1188
C13 2.4985 3.2210 2.6260 3.2142 3.5019 3.9460 4.4153 3.4013 2.4988 2.6044 3.2576 1.3351 1.0860 1.0858
H14 3.4985 4.1515 3.7110 4.1383 3.7186 4.4077 4.4681 3.4893 2.7333 2.3861 3.5749 2.1174 1.0860 1.8475
H15 2.7388 3.5010 2.4058 3.5025 4.4163 4.7022 5.3958 4.2481 3.5008 3.6869 4.1756 2.1188 1.0858 1.8475
Maximum atom distance is 5.3958Å 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 115.978 C1 C12 C13 122.145
C5 C9 C12 112.196 C9 C12 C13 121.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.321 H2 C1 H4 107.362
H2 C1 C12 111.015 H3 C1 H4 108.558
H3 C1 C12 111.200 H4 C1 C12 110.262
C5 C9 H10 109.106 C5 C9 H11 109.099
H6 C5 H7 108.112 H6 C5 H8 108.407
H6 C5 C9 111.050 H7 C5 H8 108.651
H7 C5 C9 110.548 H8 C5 C9 109.999
H10 C9 H11 107.615 H10 C9 C12 109.371
H11 C9 C12 109.344 C12 C13 H14 121.639
C12 C13 H15 121.796 H14 C13 H15 116.565

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