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 C10H22 (Decane) 1AG C2H

1910171554
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 INChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N

MP2=FULL/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.7621 0.0000   0.6441 -0.4073 0.0000
C2 0.0001 -0.7621 0.0000   -0.6441 0.4073 0.0000
C3 -1.3999 1.3649 0.0000   0.4057 -1.9127 0.0000
C4 1.3999 -1.3649 0.0000   -0.4057 1.9127 0.0000
C5 -1.3999 2.8889 0.0000   1.6938 -2.7270 0.0000
C6 1.3999 -2.8889 0.0000   -1.6938 2.7270 0.0000
C7 -2.7987 3.4934 0.0000   1.4574 -4.2324 0.0000
C8 2.7987 -3.4934 0.0000   -1.4574 4.2324 0.0000
C9 -2.7850 5.0163 0.0000   2.7519 -5.0345 0.0000
C10 2.7850 -5.0163 0.0000   -2.7519 5.0345 0.0000
H11 0.5476 1.1225 0.8751   1.2414 -0.1370 0.8751
H12 0.5476 1.1225 -0.8751   1.2414 -0.1370 -0.8751
H13 -0.5476 -1.1225 0.8751   -1.2414 0.1370 0.8751
H14 -0.5476 -1.1225 -0.8751   -1.2414 0.1370 -0.8751
H15 -1.9475 1.0044 -0.8751   -0.1917 -2.1828 -0.8751
H16 -1.9475 1.0044 0.8751   -0.1917 -2.1828 0.8751
H17 1.9475 -1.0044 -0.8751   0.1917 2.1828 -0.8751
H18 1.9475 -1.0044 0.8751   0.1917 2.1828 0.8751
H19 -0.8521 3.2495 0.8749   2.2914 -2.4566 0.8749
H20 -0.8521 3.2495 -0.8749   2.2914 -2.4566 -0.8749
H21 0.8521 -3.2495 0.8749   -2.2914 2.4566 0.8749
H22 0.8521 -3.2495 -0.8749   -2.2914 2.4566 -0.8749
H23 -3.3444 3.1315 -0.8741   0.8598 -4.5002 -0.8741
H24 -3.3444 3.1315 0.8741   0.8598 -4.5002 0.8741
H25 3.3444 -3.1315 -0.8741   -0.8598 4.5002 -0.8741
H26 3.3444 -3.1315 0.8741   -0.8598 4.5002 0.8741
H27 -3.7938 5.4249 0.0000   2.5582 -6.1056 0.0000
H28 -2.2690 5.3984 0.8796   3.3507 -4.8025 0.8796
H29 -2.2690 5.3984 -0.8796   3.3507 -4.8025 -0.8796
H30 3.7938 -5.4249 0.0000   -2.5582 6.1056 0.0000
H31 2.2690 -5.3984 0.8796   -3.3507 4.8025 0.8796
H32 2.2690 -5.3984 -0.8796   -3.3507 4.8025 -0.8796
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30 H31 H32
C1 1.5242 1.5242 2.5464 2.5461 3.9102 3.9106 5.0934 5.0847 6.4145 1.0934 1.0934 2.1488 2.1488 2.1487 2.1487 2.7711 2.7711 2.7711 2.7711 4.1934 4.1934 4.1907 4.1907 5.2066 5.2066 6.0112 5.2361 5.2361 7.2576 6.6237 6.6237
C2 1.5242 2.5464 1.5242 3.9102 2.5461 5.0934 3.9106 6.4145 5.0847 2.1488 2.1488 1.0934 1.0934 2.7711 2.7711 2.1487 2.1487 4.1934 4.1934 2.7711 2.7711 5.2066 5.2066 4.1907 4.1907 7.2576 6.6237 6.6237 6.0112 5.2361 5.2361
C3 1.5242 2.5464 3.9104 1.5239 5.0926 2.5470 6.4213 3.9052 7.6311 2.1488 2.1488 2.7713 2.7713 1.0934 1.0934 4.1934 4.1934 2.1488 2.1488 5.2087 5.2087 2.7686 2.7686 6.5947 6.5947 4.7132 4.2188 4.2188 8.5485 7.7445 7.7445
C4 2.5464 1.5242 3.9104 5.0926 1.5239 6.4213 2.5470 7.6311 3.9052 2.7713 2.7713 2.1488 2.1488 4.1934 4.1934 1.0934 1.0934 5.2087 5.2087 2.1488 2.1488 6.5947 6.5947 2.7686 2.7686 8.5485 7.7445 7.7445 4.7132 4.2188 4.2188
C5 2.5461 3.9102 1.5239 5.0926 6.4204 1.5239 7.6395 2.5386 8.9446 2.7710 2.7710 4.1933 4.1933 2.1487 2.1487 5.2085 5.2085 1.0935 1.0935 6.5967 6.5967 2.1456 2.1456 7.7147 7.7147 3.4874 2.7976 2.7976 9.8027 9.1057 9.1057
C6 3.9102 2.5461 5.0926 1.5239 6.4204 7.6395 1.5239 8.9446 2.5386 4.1933 4.1933 2.7710 2.7710 5.2085 5.2085 2.1487 2.1487 6.5967 6.5967 1.0935 1.0935 7.7147 7.7147 2.1456 2.1456 9.8027 9.1057 9.1057 3.4874 2.7976 2.7976
C7 3.9106 5.0934 2.5470 6.4213 1.5239 7.6395 8.9525 1.5229 10.1781 4.1934 4.1934 5.2097 5.2097 2.7723 2.7723 6.5972 6.5972 2.1481 2.1481 7.7176 7.7176 1.0921 1.0921 9.0769 9.0769 2.1727 2.1641 2.1641 11.0905 10.2723 10.2723
C8 5.0934 3.9106 6.4213 2.5470 7.6395 1.5239 8.9525 10.1781 1.5229 5.2097 5.2097 4.1934 4.1934 6.5972 6.5972 2.7723 2.7723 7.7176 7.7176 2.1481 2.1481 9.0769 9.0769 1.0921 1.0921 11.0905 10.2723 10.2723 2.1727 2.1641 2.1641
C9 5.0847 6.4145 3.9052 7.6311 2.5386 8.9446 1.5229 10.1781 11.4751 5.1993 5.1993 6.5922 6.5922 4.1908 4.1908 7.7078 7.7078 2.7610 2.7610 9.0729 9.0729 2.1516 2.1516 10.2333 10.2333 1.0884 1.0891 1.0891 12.3410 11.6096 11.6096
C10 6.4145 5.0847 7.6311 3.9052 8.9446 2.5386 10.1781 1.5229 11.4751 6.5922 6.5922 5.1993 5.1993 7.7078 7.7078 4.1908 4.1908 9.0729 9.0729 2.7610 2.7610 10.2333 10.2333 2.1516 2.1516 12.3410 11.6096 11.6096 1.0884 1.0891 1.0891
H11 1.0934 2.1488 2.1488 2.7713 2.7710 4.1933 4.1934 5.2097 5.1993 6.5922 1.7502 2.4979 3.0500 3.0500 2.4979 3.0898 2.5463 2.5462 3.0896 4.3827 4.7191 4.7162 4.3798 5.3831 5.0910 6.1744 5.1201 5.4125 7.3602 6.7443 6.9689
H12 1.0934 2.1488 2.1488 2.7713 2.7710 4.1933 4.1934 5.2097 5.1993 6.5922 1.7502 3.0500 2.4979 2.4979 3.0500 2.5463 3.0898 3.0896 2.5462 4.7191 4.3827 4.3798 4.7162 5.0910 5.3831 6.1744 5.4125 5.1201 7.3602 6.9689 6.7443
H13 2.1488 1.0934 2.7713 2.1488 4.1933 2.7710 5.2097 4.1934 6.5922 5.1993 2.4979 3.0500 1.7502 3.0898 2.5463 3.0500 2.4979 4.3827 4.7191 2.5462 3.0896 5.3831 5.0910 4.7162 4.3798 7.3602 6.7443 6.9689 6.1744 5.1201 5.4125
H14 2.1488 1.0934 2.7713 2.1488 4.1933 2.7710 5.2097 4.1934 6.5922 5.1993 3.0500 2.4979 1.7502 2.5463 3.0898 2.4979 3.0500 4.7191 4.3827 3.0896 2.5462 5.0910 5.3831 4.3798 4.7162 7.3602 6.9689 6.7443 6.1744 5.4125 5.1201
H15 2.1487 2.7711 1.0934 4.1934 2.1487 5.2085 2.7723 6.5972 4.1908 7.7078 3.0500 2.4979 3.0898 2.5463 1.7502 4.3825 4.7190 3.0501 2.4981 5.3848 5.0925 2.5448 3.0879 6.7163 6.9403 4.8699 4.7424 4.4058 8.6639 7.8647 7.6664
H16 2.1487 2.7711 1.0934 4.1934 2.1487 5.2085 2.7723 6.5972 4.1908 7.7078 2.4979 3.0500 2.5463 3.0898 1.7502 4.7190 4.3825 2.4981 3.0501 5.0925 5.3848 3.0879 2.5448 6.9403 6.7163 4.8699 4.4058 4.7424 8.6639 7.6664 7.8647
H17 2.7711 2.1487 4.1934 1.0934 5.2085 2.1487 6.5972 2.7723 7.7078 4.1908 3.0898 2.5463 3.0500 2.4979 4.3825 4.7190 1.7502 5.3848 5.0925 3.0501 2.4981 6.7163 6.9403 2.5448 3.0879 8.6639 7.8647 7.6664 4.8699 4.7424 4.4058
H18 2.7711 2.1487 4.1934 1.0934 5.2085 2.1487 6.5972 2.7723 7.7078 4.1908 2.5463 3.0898 2.4979 3.0500 4.7190 4.3825 1.7502 5.0925 5.3848 2.4981 3.0501 6.9403 6.7163 3.0879 2.5448 8.6639 7.6664 7.8647 4.8699 4.4058 4.7424
H19 2.7711 4.1934 2.1488 5.2087 1.0935 6.5967 2.1481 7.7176 2.7610 9.0729 2.5462 3.0896 4.3827 4.7191 3.0501 2.4981 5.3848 5.0925 1.7498 6.7188 6.9429 3.0470 2.4951 7.8349 7.6372 3.7619 2.5740 3.1151 9.8790 9.1939 9.3598
H20 2.7711 4.1934 2.1488 5.2087 1.0935 6.5967 2.1481 7.7176 2.7610 9.0729 3.0896 2.5462 4.7191 4.3827 2.4981 3.0501 5.0925 5.3848 1.7498 6.9429 6.7188 2.4951 3.0470 7.6372 7.8349 3.7619 3.1151 2.5740 9.8790 9.3598 9.1939
H21 4.1934 2.7711 5.2087 2.1488 6.5967 1.0935 7.7176 2.1481 9.0729 2.7610 4.3827 4.7191 2.5462 3.0896 5.3848 5.0925 3.0501 2.4981 6.7188 6.9429 1.7498 7.8349 7.6372 3.0470 2.4951 9.8790 9.1939 9.3598 3.7619 2.5740 3.1151
H22 4.1934 2.7711 5.2087 2.1488 6.5967 1.0935 7.7176 2.1481 9.0729 2.7610 4.7191 4.3827 3.0896 2.5462 5.0925 5.3848 2.4981 3.0501 6.9429 6.7188 1.7498 7.6372 7.8349 2.4951 3.0470 9.8790 9.3598 9.1939 3.7619 3.1151 2.5740
H23 4.1907 5.2066 2.7686 6.5947 2.1456 7.7147 1.0921 9.0769 2.1516 10.2333 4.7162 4.3798 5.3831 5.0910 2.5448 3.0879 6.7163 6.9403 3.0470 2.4951 7.8349 7.6372 1.7481 9.1631 9.3284 2.4952 3.0612 2.5091 11.1772 10.3607 10.2112
H24 4.1907 5.2066 2.7686 6.5947 2.1456 7.7147 1.0921 9.0769 2.1516 10.2333 4.3798 4.7162 5.0910 5.3831 3.0879 2.5448 6.9403 6.7163 2.4951 3.0470 7.6372 7.8349 1.7481 9.3284 9.1631 2.4952 2.5091 3.0612 11.1772 10.2112 10.3607
H25 5.2066 4.1907 6.5947 2.7686 7.7147 2.1456 9.0769 1.0921 10.2333 2.1516 5.3831 5.0910 4.7162 4.3798 6.7163 6.9403 2.5448 3.0879 7.8349 7.6372 3.0470 2.4951 9.1631 9.3284 1.7481 11.1772 10.3607 10.2112 2.4952 3.0612 2.5091
H26 5.2066 4.1907 6.5947 2.7686 7.7147 2.1456 9.0769 1.0921 10.2333 2.1516 5.0910 5.3831 4.3798 4.7162 6.9403 6.7163 3.0879 2.5448 7.6372 7.8349 2.4951 3.0470 9.3284 9.1631 1.7481 11.1772 10.2112 10.3607 2.4952 2.5091 3.0612
H27 6.0112 7.2576 4.7132 8.5485 3.4874 9.8027 2.1727 11.0905 1.0884 12.3410 6.1744 6.1744 7.3602 7.3602 4.8699 4.8699 8.6639 8.6639 3.7619 3.7619 9.8790 9.8790 2.4952 2.4952 11.1772 11.1772 1.7606 1.7606 13.2397 12.4368 12.4368
H28 5.2361 6.6237 4.2188 7.7445 2.7976 9.1057 2.1641 10.2723 1.0891 11.6096 5.1201 5.4125 6.7443 6.9689 4.7424 4.4058 7.8647 7.6664 2.5740 3.1151 9.1939 9.3598 3.0612 2.5091 10.3607 10.2112 1.7606 1.7592 12.4368 11.7117 11.8431
H29 5.2361 6.6237 4.2188 7.7445 2.7976 9.1057 2.1641 10.2723 1.0891 11.6096 5.4125 5.1201 6.9689 6.7443 4.4058 4.7424 7.6664 7.8647 3.1151 2.5740 9.3598 9.1939 2.5091 3.0612 10.2112 10.3607 1.7606 1.7592 12.4368 11.8431 11.7117
H30 7.2576 6.0112 8.5485 4.7132 9.8027 3.4874 11.0905 2.1727 12.3410 1.0884 7.3602 7.3602 6.1744 6.1744 8.6639 8.6639 4.8699 4.8699 9.8790 9.8790 3.7619 3.7619 11.1772 11.1772 2.4952 2.4952 13.2397 12.4368 12.4368 1.7606 1.7606
H31 6.6237 5.2361 7.7445 4.2188 9.1057 2.7976 10.2723 2.1641 11.6096 1.0891 6.7443 6.9689 5.1201 5.4125 7.8647 7.6664 4.7424 4.4058 9.1939 9.3598 2.5740 3.1151 10.3607 10.2112 3.0612 2.5091 12.4368 11.7117 11.8431 1.7606 1.7592
H32 6.6237 5.2361 7.7445 4.2188 9.1057 2.7976 10.2723 2.1641 11.6096 1.0891 6.9689 6.7443 5.4125 5.1201 7.6664 7.8647 4.4058 4.7424 9.3598 9.1939 3.1151 2.5740 10.2112 10.3607 2.5091 3.0612 12.4368 11.8431 11.7117 1.7606 1.7592
Maximum atom distance is 13.2397Å between atoms H27 and H30.
picture of Decane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.304 C1 C3 C5 113.299
C2 C1 C3 113.304 C2 C4 C6 113.299
C3 C5 C7 113.374 C4 C6 C8 113.374
C5 C7 C9 112.858 C6 C8 C10 112.858
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.246 C1 C2 H14 109.246
C1 C3 H15 109.239 C1 C3 H16 109.239
C2 C1 H11 109.246 C2 C1 H12 109.246
C2 C4 H17 109.239 C2 C4 H18 109.239
C3 C1 H11 109.245 C3 C1 H12 109.245
C3 C5 H19 109.258 C3 C5 H20 109.258
C4 C2 H13 109.245 C4 C2 H14 109.245
C4 C6 H21 109.258 C4 C6 H22 109.258
C5 C3 H15 109.254 C5 C3 H16 109.254
C5 C7 H23 109.093 C5 C7 H24 109.093
C6 C4 H17 109.254 C6 C4 H18 109.254
C6 C8 H25 109.093 C6 C8 H26 109.093
C7 C5 H19 109.212 C7 C5 H20 109.212
C7 C9 H27 111.533 C7 C9 H28 110.801
C7 C9 H29 110.801 C8 C6 H21 109.212
C8 C6 H22 109.212 C8 C10 H30 111.533
C8 C10 H31 110.801 C8 C10 H32 110.801
C9 C7 H23 109.629 C9 C7 H24 109.629
C10 C8 H25 109.629 C10 C8 H26 109.629
H11 C1 H12 106.319 H13 C2 H14 106.319
H15 C3 H16 106.319 H17 C4 H18 106.319
H19 C5 H20 106.282 H21 C6 H22 106.282
H23 C7 H24 106.326 H25 C8 H26 106.326
H27 C9 H28 107.908 H27 C9 H29 107.908
H28 C9 H29 107.739 H30 C10 H31 107.908
H30 C10 H32 107.908 H31 C10 H32 107.739

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