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 CH2CHCH2CH2CH3 (1-pentene) 1A C1

1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3 INChIKey=YWAKXRMUMFPDSH-UHFFFAOYSA-N

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.5064 -0.2305 -0.3086   2.5055 -0.1736 -0.3504
C2 1.4282 0.3570 0.2820   1.4287 0.3138 0.3274
C3 0.0707 -0.3061 0.4456   0.0733 -0.3704 0.3932
C4 -1.0624 0.4462 -0.3086   -1.0647 0.4851 -0.2324
C5 -2.4501 -0.1992 -0.0718   -2.4500 -0.1928 -0.0915
H6 3.4622 0.2983 -0.4089   3.4597 0.3671 -0.3724
H7 2.4590 -1.2531 -0.7011   2.4586 -1.1243 -0.8943
H8 1.5225 1.3853 0.6573   1.5224 1.2729 0.8552
H9 0.1222 -1.3529 0.0978   0.1256 -1.3516 -0.1107
H10 -0.1927 -0.3377 1.5221   -0.1852 -0.5669 1.4533
H11 -1.0803 1.5027 0.0184   -1.0835 1.4792 0.2522
H12 -0.8316 0.4553 -1.3895   -0.8387 0.6600 -1.3002
H13 -3.2438 0.3412 -0.6171   -3.2472 0.4223 -0.5446
H14 -2.4615 -1.2505 -0.4123   -2.4605 -1.1798 -0.5887
H15 -2.7126 -0.1927 1.0021   -2.7077 -0.3512 0.9719
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.3625 2.5509 3.6324 4.9622 1.0970 1.0964 2.1241 2.6663 3.2631 3.9969 3.5750 5.7868 5.0725 5.3812
C2 1.3625 1.5197 2.5612 3.9339 2.1489 2.1498 1.0987 2.1595 2.1559 2.7703 2.8125 4.7577 4.2656 4.2387
C3 2.5509 1.5197 1.5552 2.5756 3.5494 2.8135 2.2391 1.1043 1.1087 2.1861 2.1821 3.5403 2.8354 2.8406
C4 3.6324 2.5612 1.5552 1.5487 4.5281 3.9297 2.9149 2.1921 2.1731 1.1061 1.1054 2.2056 2.2016 2.2021
C5 4.9622 3.9339 2.5756 1.5487 5.9428 5.0603 4.3387 2.8243 2.7669 2.1865 2.1873 1.1042 1.1051 1.1056
H6 1.0970 2.1489 3.5494 4.5281 5.9428 1.8705 2.4659 3.7602 4.1823 4.7189 4.4072 6.7094 6.1228 6.3530
H7 1.0964 2.1498 2.8135 3.9297 5.0603 1.8705 3.1118 2.4716 3.5794 4.5430 3.7711 5.9221 4.9290 5.5472
H8 2.1241 1.0987 2.2391 2.9149 4.3387 2.4659 3.1118 3.1260 2.5804 2.6827 3.2552 5.0430 4.8953 4.5327
H9 2.6663 2.1595 1.1043 2.1921 2.8243 3.7602 2.4716 3.1260 1.7772 3.0995 2.5281 3.8355 2.6355 3.1938
H10 3.2631 2.1559 1.1087 2.1731 2.7669 4.1823 3.5794 2.5804 1.7772 2.5370 3.0846 3.7877 3.1181 2.5771
H11 3.9969 2.7703 2.1861 1.1061 2.1865 4.7189 4.5430 2.6827 3.0995 2.5370 1.7723 2.5365 3.1102 2.5508
H12 3.5750 2.8125 2.1821 1.1054 2.1873 4.4072 3.7711 3.2552 2.5281 3.0846 1.7723 2.5354 2.5537 3.1109
H13 5.7868 4.7577 3.5403 2.2056 1.1042 6.7094 5.9221 5.0430 3.8355 3.7877 2.5365 2.5354 1.7854 1.7858
H14 5.0725 4.2656 2.8354 2.2016 1.1051 6.1228 4.9290 4.8953 2.6355 3.1181 3.1102 2.5537 1.7854 1.7840
H15 5.3812 4.2387 2.8406 2.2021 1.1056 6.3530 5.5472 4.5327 3.1938 2.5771 2.5508 3.1109 1.7858 1.7840
Maximum atom distance is 6.7094Å between atoms H6 and H13.
picture of 1-pentene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.426 C2 C3 C4 112.801
C3 C4 C5 112.156
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.929 C2 C1 H6 121.414
C2 C1 H7 121.548 C2 C3 H9 109.760
C2 C3 H10 109.217 C3 C2 H8 116.638
C3 C4 H11 109.301 C3 C4 H12 109.030
C4 C3 H9 109.868 C4 C3 H10 108.153
C4 C5 H13 111.384 C4 C5 H14 111.011
C4 C5 H15 111.025 C5 C4 H11 109.778
C5 C4 H12 109.879 H6 C1 H7 117.038
H9 C3 H10 106.851 H11 C4 H12 106.534
H13 C5 H14 107.819 H13 C5 H15 107.829
H14 C5 H15 107.607

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