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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

BLYP/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0014 0.7722 0.0000   0.6536 -0.4112 0.0000
C2 0.0014 -0.7722 0.0000   -0.6536 0.4112 0.0000
C3 -1.4188 1.3855 0.0000   0.4208 -1.9379 0.0000
C4 1.4188 -1.3855 0.0000   -0.4208 1.9379 0.0000
C5 -1.4265 2.9295 0.0000   1.7250 -2.7643 0.0000
C6 1.4265 -2.9295 0.0000   -1.7250 2.7643 0.0000
C7 -2.8446 3.5406 0.0000   1.4898 -4.2905 0.0000
C8 2.8446 -3.5406 0.0000   -1.4898 4.2905 0.0000
C9 -2.8446 5.0830 0.0000   2.7969 -5.1095 0.0000
C10 2.8446 -5.0830 0.0000   -2.7969 5.1095 0.0000
H11 0.5553 1.1384 0.8827   1.2596 -0.1339 0.8827
H12 0.5553 1.1384 -0.8827   1.2596 -0.1339 -0.8827
H13 -0.5553 -1.1384 0.8827   -1.2596 0.1339 0.8827
H14 -0.5553 -1.1384 -0.8827   -1.2596 0.1339 -0.8827
H15 -1.9751 1.0181 -0.8826   -0.1860 -2.2143 -0.8826
H16 -1.9751 1.0181 0.8826   -0.1860 -2.2143 0.8826
H17 1.9751 -1.0181 -0.8826   0.1860 2.2143 -0.8826
H18 1.9751 -1.0181 0.8826   0.1860 2.2143 0.8826
H19 -0.8708 3.2982 0.8826   2.3325 -2.4892 0.8826
H20 -0.8708 3.2982 -0.8826   2.3325 -2.4892 -0.8826
H21 0.8708 -3.2982 0.8826   -2.3325 2.4892 0.8826
H22 0.8708 -3.2982 -0.8826   -2.3325 2.4892 -0.8826
H23 -3.3993 3.1723 -0.8821   0.8832 -4.5649 -0.8821
H24 -3.3993 3.1723 0.8821   0.8832 -4.5649 0.8821
H25 3.3993 -3.1723 -0.8821   -0.8832 4.5649 -0.8821
H26 3.3993 -3.1723 0.8821   -0.8832 4.5649 0.8821
H27 -3.8696 5.4865 0.0000   2.5945 -6.1923 0.0000
H28 -2.3280 5.4817 0.8889   3.4091 -4.8834 0.8889
H29 -2.3280 5.4817 -0.8889   3.4091 -4.8834 -0.8889
H30 3.8696 -5.4865 0.0000   -2.5945 6.1923 0.0000
H31 2.3280 -5.4817 0.8889   -3.4091 4.8834 0.8889
H32 2.3280 -5.4817 -0.8889   -3.4091 4.8834 -0.8889
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 1.5444 1.5443 2.5832 2.5855 3.9676 3.9683 5.1672 5.1640 6.5103 1.1060 1.1060 2.1763 2.1763 2.1760 2.1760 2.8091 2.8091 2.8134 2.8134 4.2553 4.2553 4.2525 4.2525 5.2822 5.2822 6.0982 5.3275 5.3275 7.3591 6.7326 6.7326
C2 1.5444 2.5832 1.5443 3.9676 2.5855 5.1672 3.9683 6.5103 5.1640 2.1763 2.1763 1.1060 1.1060 2.8091 2.8091 2.1760 2.1760 4.2553 4.2553 2.8134 2.8134 5.2822 5.2822 4.2525 4.2525 7.3591 6.7326 6.7326 6.0982 5.3275 5.3275
C3 1.5443 2.5832 3.9662 1.5440 5.1687 2.5840 6.5149 3.9629 7.7472 2.1765 2.1765 2.8098 2.8098 1.1061 1.1061 4.2515 4.2515 2.1766 2.1766 5.2876 5.2876 2.8095 2.8095 6.6907 6.6907 4.7775 4.2890 4.2890 8.6714 7.8732 7.8732
C4 2.5832 1.5443 3.9662 5.1687 1.5440 6.5149 2.5840 7.7472 3.9629 2.8098 2.8098 2.1765 2.1765 4.2515 4.2515 1.1061 1.1061 5.2876 5.2876 2.1766 2.1766 6.6907 6.6907 2.8095 2.8095 8.6714 7.8732 7.8732 4.7775 4.2890 4.2890
C5 2.5855 3.9676 1.5440 5.1687 6.5168 1.5442 7.7527 2.5785 9.0799 2.8133 2.8133 4.2528 4.2528 2.1756 2.1756 5.2853 5.2853 1.1062 1.1062 6.6963 6.6963 2.1746 2.1746 7.8294 7.8294 3.5365 2.8489 2.8489 9.9438 9.2539 9.2539
C6 3.9676 2.5855 5.1687 1.5440 6.5168 7.7527 1.5442 9.0799 2.5785 4.2528 4.2528 2.8133 2.8133 5.2853 5.2853 2.1756 2.1756 6.6963 6.6963 1.1062 1.1062 7.8294 7.8294 2.1746 2.1746 9.9438 9.2539 9.2539 3.5365 2.8489 2.8489
C7 3.9683 5.1672 2.5840 6.5149 1.5442 7.7527 9.0835 1.5425 10.3312 4.2555 4.2555 5.2833 5.2833 2.8103 2.8103 6.6926 6.6926 2.1757 2.1757 7.8328 7.8328 1.1052 1.1052 9.2102 9.2102 2.1994 2.1966 2.1966 11.2503 10.4378 10.4378
C8 5.1672 3.9683 6.5149 2.5840 7.7527 1.5442 9.0835 10.3312 1.5425 5.2833 5.2833 4.2555 4.2555 6.6926 6.6926 2.8103 2.8103 7.8328 7.8328 2.1757 2.1757 9.2102 9.2102 1.1052 1.1052 11.2503 10.4378 10.4378 2.1994 2.1966 2.1966
C9 5.1640 6.5103 3.9629 7.7472 2.5785 9.0799 1.5425 10.3312 11.6498 5.2819 5.2819 6.6878 6.6878 4.2495 4.2495 7.8252 7.8252 2.8037 2.8037 9.2102 9.2102 2.1764 2.1764 10.3882 10.3882 1.1016 1.1027 1.1027 12.5219 11.7966 11.7966
C10 6.5103 5.1640 7.7472 3.9629 9.0799 2.5785 10.3312 1.5425 11.6498 6.6878 6.6878 5.2819 5.2819 7.8252 7.8252 4.2495 4.2495 9.2102 9.2102 2.8037 2.8037 10.3882 10.3882 2.1764 2.1764 12.5219 11.7966 11.7966 1.1016 1.1027 1.1027
H11 1.1060 2.1763 2.1765 2.8098 2.8133 4.2528 4.2555 5.2833 5.2819 6.6878 1.7654 2.5333 3.0878 3.0877 2.5333 3.1277 2.5820 2.5881 3.1328 4.4478 4.7853 4.7844 4.4470 5.4576 5.1644 6.2662 5.2132 5.5060 7.4602 6.8534 7.0787
H12 1.1060 2.1763 2.1765 2.8098 2.8133 4.2528 4.2555 5.2833 5.2819 6.6878 1.7654 3.0878 2.5333 2.5333 3.0877 2.5820 3.1277 3.1328 2.5881 4.7853 4.4478 4.4470 4.7844 5.1644 5.4576 6.2662 5.5060 5.2132 7.4602 7.0787 6.8534
H13 2.1763 1.1060 2.8098 2.1765 4.2528 2.8133 5.2833 4.2555 6.6878 5.2819 2.5333 3.0878 1.7654 3.1277 2.5820 3.0877 2.5333 4.4478 4.7853 2.5881 3.1328 5.4576 5.1644 4.7844 4.4470 7.4602 6.8534 7.0787 6.2662 5.2132 5.5060
H14 2.1763 1.1060 2.8098 2.1765 4.2528 2.8133 5.2833 4.2555 6.6878 5.2819 3.0878 2.5333 1.7654 2.5820 3.1277 2.5333 3.0877 4.7853 4.4478 3.1328 2.5881 5.1644 5.4576 4.4470 4.7844 7.4602 7.0787 6.8534 6.2662 5.5060 5.2132
H15 2.1760 2.8091 1.1061 4.2515 2.1756 5.2853 2.8103 6.6926 4.2495 7.8252 3.0877 2.5333 3.1277 2.5820 1.7651 4.4442 4.7819 3.0877 2.5334 5.4631 5.1701 2.5824 3.1277 6.8150 7.0398 4.9330 4.8152 4.4775 8.7892 7.9939 7.7952
H16 2.1760 2.8091 1.1061 4.2515 2.1756 5.2853 2.8103 6.6926 4.2495 7.8252 2.5333 3.0877 2.5820 3.1277 1.7651 4.7819 4.4442 2.5334 3.0877 5.1701 5.4631 3.1277 2.5824 7.0398 6.8150 4.9330 4.4775 4.8152 8.7892 7.7952 7.9939
H17 2.8091 2.1760 4.2515 1.1061 5.2853 2.1756 6.6926 2.8103 7.8252 4.2495 3.1277 2.5820 3.0877 2.5333 4.4442 4.7819 1.7651 5.4631 5.1701 3.0877 2.5334 6.8150 7.0398 2.5824 3.1277 8.7892 7.9939 7.7952 4.9330 4.8152 4.4775
H18 2.8091 2.1760 4.2515 1.1061 5.2853 2.1756 6.6926 2.8103 7.8252 4.2495 2.5820 3.1277 2.5333 3.0877 4.7819 4.4442 1.7651 5.1701 5.4631 2.5334 3.0877 7.0398 6.8150 3.1277 2.5824 8.7892 7.7952 7.9939 4.9330 4.4775 4.8152
H19 2.8134 4.2553 2.1766 5.2876 1.1062 6.6963 2.1757 7.8328 2.8037 9.2102 2.5881 3.1328 4.4478 4.7853 3.0877 2.5334 5.4631 5.1701 1.7651 6.8224 7.0471 3.0860 2.5316 7.9508 7.7525 3.8158 2.6251 3.1669 10.0211 9.3445 9.5109
H20 2.8134 4.2553 2.1766 5.2876 1.1062 6.6963 2.1757 7.8328 2.8037 9.2102 3.1328 2.5881 4.7853 4.4478 2.5334 3.0877 5.1701 5.4631 1.7651 7.0471 6.8224 2.5316 3.0860 7.7525 7.9508 3.8158 3.1669 2.6251 10.0211 9.5109 9.3445
H21 4.2553 2.8134 5.2876 2.1766 6.6963 1.1062 7.8328 2.1757 9.2102 2.8037 4.4478 4.7853 2.5881 3.1328 5.4631 5.1701 3.0877 2.5334 6.8224 7.0471 1.7651 7.9508 7.7525 3.0860 2.5316 10.0211 9.3445 9.5109 3.8158 2.6251 3.1669
H22 4.2553 2.8134 5.2876 2.1766 6.6963 1.1062 7.8328 2.1757 9.2102 2.8037 4.7853 4.4478 3.1328 2.5881 5.1701 5.4631 2.5334 3.0877 7.0471 6.8224 1.7651 7.7525 7.9508 2.5316 3.0860 10.0211 9.5109 9.3445 3.8158 3.1669 2.6251
H23 4.2525 5.2822 2.8095 6.6907 2.1746 7.8294 1.1052 9.2102 2.1764 10.3882 4.7844 4.4470 5.4576 5.1644 2.5824 3.1277 6.8150 7.0398 3.0860 2.5316 7.9508 7.7525 1.7642 9.2992 9.4651 2.5209 3.1013 2.5459 11.3398 10.5276 10.3776
H24 4.2525 5.2822 2.8095 6.6907 2.1746 7.8294 1.1052 9.2102 2.1764 10.3882 4.4470 4.7844 5.1644 5.4576 3.1277 2.5824 7.0398 6.8150 2.5316 3.0860 7.7525 7.9508 1.7642 9.4651 9.2992 2.5209 2.5459 3.1013 11.3398 10.3776 10.5276
H25 5.2822 4.2525 6.6907 2.8095 7.8294 2.1746 9.2102 1.1052 10.3882 2.1764 5.4576 5.1644 4.7844 4.4470 6.8150 7.0398 2.5824 3.1277 7.9508 7.7525 3.0860 2.5316 9.2992 9.4651 1.7642 11.3398 10.5276 10.3776 2.5209 3.1013 2.5459
H26 5.2822 4.2525 6.6907 2.8095 7.8294 2.1746 9.2102 1.1052 10.3882 2.1764 5.1644 5.4576 4.4470 4.7844 7.0398 6.8150 3.1277 2.5824 7.7525 7.9508 2.5316 3.0860 9.4651 9.2992 1.7642 11.3398 10.3776 10.5276 2.5209 2.5459 3.1013
H27 6.0982 7.3591 4.7775 8.6714 3.5365 9.9438 2.1994 11.2503 1.1016 12.5219 6.2662 6.2662 7.4602 7.4602 4.9330 4.9330 8.7892 8.7892 3.8158 3.8158 10.0211 10.0211 2.5209 2.5209 11.3398 11.3398 1.7796 1.7796 13.4278 12.6295 12.6295
H28 5.3275 6.7326 4.2890 7.8732 2.8489 9.2539 2.1966 10.4378 1.1027 11.7966 5.2132 5.5060 6.8534 7.0787 4.8152 4.4775 7.9939 7.7952 2.6251 3.1669 9.3445 9.5109 3.1013 2.5459 10.5276 10.3776 1.7796 1.7777 12.6295 11.9111 12.0431
H29 5.3275 6.7326 4.2890 7.8732 2.8489 9.2539 2.1966 10.4378 1.1027 11.7966 5.5060 5.2132 7.0787 6.8534 4.4775 4.8152 7.7952 7.9939 3.1669 2.6251 9.5109 9.3445 2.5459 3.1013 10.3776 10.5276 1.7796 1.7777 12.6295 12.0431 11.9111
H30 7.3591 6.0982 8.6714 4.7775 9.9438 3.5365 11.2503 2.1994 12.5219 1.1016 7.4602 7.4602 6.2662 6.2662 8.7892 8.7892 4.9330 4.9330 10.0211 10.0211 3.8158 3.8158 11.3398 11.3398 2.5209 2.5209 13.4278 12.6295 12.6295 1.7796 1.7796
H31 6.7326 5.3275 7.8732 4.2890 9.2539 2.8489 10.4378 2.1966 11.7966 1.1027 6.8534 7.0787 5.2132 5.5060 7.9939 7.7952 4.8152 4.4775 9.3445 9.5109 2.6251 3.1669 10.5276 10.3776 3.1013 2.5459 12.6295 11.9111 12.0431 1.7796 1.7777
H32 6.7326 5.3275 7.8732 4.2890 9.2539 2.8489 10.4378 2.1966 11.7966 1.1027 7.0787 6.8534 5.5060 5.2132 7.7952 7.9939 4.4775 4.8152 9.5109 9.3445 3.1669 2.6251 10.3776 10.5276 2.5459 3.1013 12.6295 12.0431 11.9111 1.7796 1.7777
Maximum atom distance is 13.4278Å 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 113.508 C1 C3 C5 113.689
C2 C1 C3 113.508 C2 C4 C6 113.689
C3 C5 C7 113.599 C4 C6 C8 113.599
C5 C7 C9 113.311 C6 C8 C10 113.311
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.281 C1 C2 H14 109.281
C1 C3 H15 109.250 C1 C3 H16 109.250
C2 C1 H11 109.281 C2 C1 H12 109.281
C2 C4 H17 109.250 C2 C4 H18 109.250
C3 C1 H11 109.297 C3 C1 H12 109.297
C3 C5 H19 109.315 C3 C5 H20 109.315
C4 C2 H13 109.297 C4 C2 H14 109.297
C4 C6 H21 109.315 C4 C6 H22 109.315
C5 C3 H15 109.247 C5 C3 H16 109.247
C5 C7 H23 109.211 C5 C7 H24 109.211
C6 C4 H17 109.247 C6 C4 H18 109.247
C6 C8 H25 109.211 C6 C8 H26 109.211
C7 C5 H19 109.236 C7 C5 H20 109.236
C7 C9 H27 111.488 C7 C9 H28 111.196
C7 C9 H29 111.196 C8 C6 H21 109.236
C8 C6 H22 109.236 C8 C10 H30 111.488
C8 C10 H31 111.196 C8 C10 H32 111.196
C9 C7 H23 109.466 C9 C7 H24 109.466
C10 C8 H25 109.466 C10 C8 H26 109.466
H11 C1 H12 105.896 H13 C2 H14 105.896
H15 C3 H16 105.861 H17 C4 H18 105.861
H19 C5 H20 105.849 H21 C6 H22 105.849
H23 C7 H24 105.910 H25 C8 H26 105.910
H27 C9 H28 107.671 H27 C9 H29 107.671
H28 C9 H29 107.425 H30 C10 H31 107.671
H30 C10 H32 107.671 H31 C10 H32 107.425

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