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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

QCISD/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0001 0.7751 0.0000   0.6549 -0.4144 0.0000
C2 -0.0001 -0.7751 0.0000   -0.6549 0.4144 0.0000
C3 -1.4236 1.3882 0.0000   0.4116 -1.9454 0.0000
C4 1.4236 -1.3882 0.0000   -0.4116 1.9454 0.0000
C5 -1.4236 2.9382 0.0000   1.7212 -2.7744 0.0000
C6 1.4236 -2.9382 0.0000   -1.7212 2.7744 0.0000
C7 -2.8473 3.5524 0.0000   1.4788 -4.3058 0.0000
C8 2.8473 -3.5524 0.0000   -1.4788 4.3058 0.0000
C9 -2.8380 5.1019 0.0000   2.7930 -5.1267 0.0000
C10 2.8380 -5.1019 0.0000   -2.7930 5.1267 0.0000
H11 0.5542 1.1396 0.8876   1.2593 -0.1413 0.8876
H12 0.5542 1.1396 -0.8876   1.2593 -0.1413 -0.8876
H13 -0.5542 -1.1396 0.8876   -1.2593 0.1413 0.8876
H14 -0.5542 -1.1396 -0.8876   -1.2593 0.1413 -0.8876
H15 -1.9776 1.0235 -0.8876   -0.1929 -2.2183 -0.8876
H16 -1.9776 1.0235 0.8876   -0.1929 -2.2183 0.8876
H17 1.9776 -1.0235 -0.8876   0.1929 2.2183 -0.8876
H18 1.9776 -1.0235 0.8876   0.1929 2.2183 0.8876
H19 -0.8696 3.3032 0.8875   2.3259 -2.5015 0.8875
H20 -0.8696 3.3032 -0.8875   2.3259 -2.5015 -0.8875
H21 0.8696 -3.3032 0.8875   -2.3259 2.5015 0.8875
H22 0.8696 -3.3032 -0.8875   -2.3259 2.5015 -0.8875
H23 -3.3987 3.1849 -0.8866   0.8733 -4.5751 -0.8866
H24 -3.3987 3.1849 0.8866   0.8733 -4.5751 0.8866
H25 3.3987 -3.1849 -0.8866   -0.8733 4.5751 -0.8866
H26 3.3987 -3.1849 0.8866   -0.8733 4.5751 0.8866
H27 -3.8635 5.5088 0.0000   2.5882 -6.2108 0.0000
H28 -2.3164 5.4898 0.8927   3.3996 -4.8934 0.8927
H29 -2.3164 5.4898 -0.8927   3.3996 -4.8934 -0.8927
H30 3.8635 -5.5088 0.0000   -2.5882 6.2108 0.0000
H31 2.3164 -5.4898 0.8927   -3.3996 4.8934 0.8927
H32 2.3164 -5.4898 -0.8927   -3.3996 4.8934 -0.8927
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 1.5501 1.5502 2.5896 2.5897 3.9768 3.9776 5.1801 5.1746 6.5262 1.1080 1.1080 2.1820 2.1820 2.1819 2.1819 2.8165 2.8165 2.8170 2.8170 4.2633 4.2633 4.2597 4.2597 5.2932 5.2932 6.1103 5.3284 5.3284 7.3765 6.7387 6.7387
C2 1.5501 2.5896 1.5502 3.9768 2.5897 5.1801 3.9776 6.5262 5.1746 2.1820 2.1820 1.1080 1.1080 2.8165 2.8165 2.1819 2.1819 4.2633 4.2633 2.8170 2.8170 5.2932 5.2932 4.2597 4.2597 7.3765 6.7387 6.7387 6.1103 5.3284 5.3284
C3 1.5502 2.5896 3.9769 1.5500 5.1793 2.5905 6.5308 3.9739 7.7642 2.1820 2.1820 2.8167 2.8167 1.1080 1.1080 4.2629 4.2629 2.1821 2.1821 5.2968 5.2968 2.8133 2.8133 6.7048 6.7048 4.7887 4.2914 4.2914 8.6904 7.8798 7.8798
C4 2.5896 1.5502 3.9769 5.1793 1.5500 6.5308 2.5905 7.7642 3.9739 2.8167 2.8167 2.1820 2.1820 4.2629 4.2629 1.1080 1.1080 5.2968 5.2968 2.1821 2.1821 6.7048 6.7048 2.8133 2.8133 8.6904 7.8798 7.8798 4.7887 4.2914 4.2914
C5 2.5897 3.9768 1.5500 5.1793 6.5299 1.5505 7.7698 2.5849 9.0997 2.8168 2.8168 4.2629 4.2629 2.1820 2.1820 5.2963 5.2963 1.1081 1.1081 6.7084 6.7084 2.1790 2.1790 7.8443 7.8443 3.5441 2.8468 2.8468 9.9652 9.2637 9.2637
C6 3.9768 2.5897 5.1793 1.5500 6.5299 7.7698 1.5505 9.0997 2.5849 4.2629 4.2629 2.8168 2.8168 5.2963 5.2963 2.1820 2.1820 6.7084 6.7084 1.1081 1.1081 7.8443 7.8443 2.1790 2.1790 9.9652 9.2637 9.2637 3.5441 2.8468 2.8468
C7 3.9776 5.1801 2.5905 6.5308 1.5505 7.7698 9.1054 1.5495 10.3547 4.2637 4.2637 5.2973 5.2973 2.8178 2.8178 6.7086 6.7086 2.1820 2.1820 7.8487 7.8487 1.1069 1.1069 9.2298 9.2298 2.2045 2.1982 2.1982 11.2756 10.4509 10.4509
C8 5.1801 3.9776 6.5308 2.5905 7.7698 1.5505 9.1054 10.3547 1.5495 5.2973 5.2973 4.2637 4.2637 6.7086 6.7086 2.8178 2.8178 7.8487 7.8487 2.1820 2.1820 9.2298 9.2298 1.1069 1.1069 11.2756 10.4509 10.4509 2.2045 2.1982 2.1982
C9 5.1746 6.5262 3.9739 7.7642 2.5849 9.0997 1.5495 10.3547 11.6762 5.2909 5.2909 6.7052 6.7052 4.2617 4.2617 7.8420 7.8420 2.8102 2.8102 9.2293 9.2293 2.1853 2.1853 10.4093 10.4093 1.1033 1.1042 1.1042 12.5497 11.8130 11.8130
C10 6.5262 5.1746 7.7642 3.9739 9.0997 2.5849 10.3547 1.5495 11.6762 6.7052 6.7052 5.2909 5.2909 7.8420 7.8420 4.2617 4.2617 9.2293 9.2293 2.8102 2.8102 10.4093 10.4093 2.1853 2.1853 12.5497 11.8130 11.8130 1.1033 1.1042 1.1042
H11 1.1080 2.1820 2.1820 2.8167 2.8168 4.2629 4.2637 5.2973 5.2909 6.7052 1.7752 2.5345 3.0943 3.0943 2.5344 3.1394 2.5894 2.5900 3.1399 4.4540 4.7947 4.7912 4.4506 5.4718 5.1762 6.2764 5.2119 5.5076 7.4793 6.8596 7.0869
H12 1.1080 2.1820 2.1820 2.8167 2.8168 4.2629 4.2637 5.2973 5.2909 6.7052 1.7752 3.0943 2.5345 2.5344 3.0943 2.5894 3.1394 3.1399 2.5900 4.7947 4.4540 4.4506 4.7912 5.1762 5.4718 6.2764 5.5076 5.2119 7.4793 7.0869 6.8596
H13 2.1820 1.1080 2.8167 2.1820 4.2629 2.8168 5.2973 4.2637 6.7052 5.2909 2.5345 3.0943 1.7752 3.1394 2.5894 3.0943 2.5344 4.4540 4.7947 2.5900 3.1399 5.4718 5.1762 4.7912 4.4506 7.4793 6.8596 7.0869 6.2764 5.2119 5.5076
H14 2.1820 1.1080 2.8167 2.1820 4.2629 2.8168 5.2973 4.2637 6.7052 5.2909 3.0943 2.5345 1.7752 2.5894 3.1394 2.5344 3.0943 4.7947 4.4540 3.1399 2.5900 5.1762 5.4718 4.4506 4.7912 7.4793 7.0869 6.8596 6.2764 5.5076 5.2119
H15 2.1819 2.8165 1.1080 4.2629 2.1820 5.2963 2.8178 6.7086 4.2617 7.8420 3.0943 2.5344 3.1394 2.5894 1.7751 4.4534 4.7942 3.0945 2.5347 5.4751 5.1794 2.5868 3.1367 6.8275 7.0542 4.9460 4.8200 4.4791 8.8077 8.0019 7.8013
H16 2.1819 2.8165 1.1080 4.2629 2.1820 5.2963 2.8178 6.7086 4.2617 7.8420 2.5344 3.0943 2.5894 3.1394 1.7751 4.7942 4.4534 2.5347 3.0945 5.1794 5.4751 3.1367 2.5868 7.0542 6.8275 4.9460 4.4791 4.8200 8.8077 7.8013 8.0019
H17 2.8165 2.1819 4.2629 1.1080 5.2963 2.1820 6.7086 2.8178 7.8420 4.2617 3.1394 2.5894 3.0943 2.5344 4.4534 4.7942 1.7751 5.4751 5.1794 3.0945 2.5347 6.8275 7.0542 2.5868 3.1367 8.8077 8.0019 7.8013 4.9460 4.8200 4.4791
H18 2.8165 2.1819 4.2629 1.1080 5.2963 2.1820 6.7086 2.8178 7.8420 4.2617 2.5894 3.1394 2.5344 3.0943 4.7942 4.4534 1.7751 5.1794 5.4751 2.5347 3.0945 7.0542 6.8275 3.1367 2.5868 8.8077 7.8013 8.0019 4.9460 4.4791 4.8200
H19 2.8170 4.2633 2.1821 5.2968 1.1081 6.7084 2.1820 7.8487 2.8102 9.2293 2.5900 3.1399 4.4540 4.7947 3.0945 2.5347 5.4751 5.1794 1.7750 6.8315 7.0583 3.0916 2.5318 7.9662 7.7662 3.8230 2.6219 3.1691 10.0419 9.3524 9.5203
H20 2.8170 4.2633 2.1821 5.2968 1.1081 6.7084 2.1820 7.8487 2.8102 9.2293 3.1399 2.5900 4.7947 4.4540 2.5347 3.0945 5.1794 5.4751 1.7750 7.0583 6.8315 2.5318 3.0916 7.7662 7.9662 3.8230 3.1691 2.6219 10.0419 9.5203 9.3524
H21 4.2633 2.8170 5.2968 2.1821 6.7084 1.1081 7.8487 2.1820 9.2293 2.8102 4.4540 4.7947 2.5900 3.1399 5.4751 5.1794 3.0945 2.5347 6.8315 7.0583 1.7750 7.9662 7.7662 3.0916 2.5318 10.0419 9.3524 9.5203 3.8230 2.6219 3.1691
H22 4.2633 2.8170 5.2968 2.1821 6.7084 1.1081 7.8487 2.1820 9.2293 2.8102 4.7947 4.4540 3.1399 2.5900 5.1794 5.4751 2.5347 3.0945 7.0583 6.8315 1.7750 7.7662 7.9662 2.5318 3.0916 10.0419 9.5203 9.3524 3.8230 3.1691 2.6219
H23 4.2597 5.2932 2.8133 6.7048 2.1790 7.8443 1.1069 9.2298 2.1853 10.4093 4.7912 4.4506 5.4718 5.1762 2.5868 3.1367 6.8275 7.0542 3.0916 2.5318 7.9662 7.7662 1.7732 9.3155 9.4828 2.5303 3.1064 2.5463 11.3624 10.5393 10.3881
H24 4.2597 5.2932 2.8133 6.7048 2.1790 7.8443 1.1069 9.2298 2.1853 10.4093 4.4506 4.7912 5.1762 5.4718 3.1367 2.5868 7.0542 6.8275 2.5318 3.0916 7.7662 7.9662 1.7732 9.4828 9.3155 2.5303 2.5463 3.1064 11.3624 10.3881 10.5393
H25 5.2932 4.2597 6.7048 2.8133 7.8443 2.1790 9.2298 1.1069 10.4093 2.1853 5.4718 5.1762 4.7912 4.4506 6.8275 7.0542 2.5868 3.1367 7.9662 7.7662 3.0916 2.5318 9.3155 9.4828 1.7732 11.3624 10.5393 10.3881 2.5303 3.1064 2.5463
H26 5.2932 4.2597 6.7048 2.8133 7.8443 2.1790 9.2298 1.1069 10.4093 2.1853 5.1762 5.4718 4.4506 4.7912 7.0542 6.8275 3.1367 2.5868 7.7662 7.9662 2.5318 3.0916 9.4828 9.3155 1.7732 11.3624 10.3881 10.5393 2.5303 2.5463 3.1064
H27 6.1103 7.3765 4.7887 8.6904 3.5441 9.9652 2.2045 11.2756 1.1033 12.5497 6.2764 6.2764 7.4793 7.4793 4.9460 4.9460 8.8077 8.8077 3.8230 3.8230 10.0419 10.0419 2.5303 2.5303 11.3624 11.3624 1.7863 1.7863 13.4571 12.6474 12.6474
H28 5.3284 6.7387 4.2914 7.8798 2.8468 9.2637 2.1982 10.4509 1.1042 11.8130 5.2119 5.5076 6.8596 7.0869 4.8200 4.4791 8.0019 7.8013 2.6219 3.1691 9.3524 9.5203 3.1064 2.5463 10.5393 10.3881 1.7863 1.7854 12.6474 11.9169 12.0499
H29 5.3284 6.7387 4.2914 7.8798 2.8468 9.2637 2.1982 10.4509 1.1042 11.8130 5.5076 5.2119 7.0869 6.8596 4.4791 4.8200 7.8013 8.0019 3.1691 2.6219 9.5203 9.3524 2.5463 3.1064 10.3881 10.5393 1.7863 1.7854 12.6474 12.0499 11.9169
H30 7.3765 6.1103 8.6904 4.7887 9.9652 3.5441 11.2756 2.2045 12.5497 1.1033 7.4793 7.4793 6.2764 6.2764 8.8077 8.8077 4.9460 4.9460 10.0419 10.0419 3.8230 3.8230 11.3624 11.3624 2.5303 2.5303 13.4571 12.6474 12.6474 1.7863 1.7863
H31 6.7387 5.3284 7.8798 4.2914 9.2637 2.8468 10.4509 2.1982 11.8130 1.1042 6.8596 7.0869 5.2119 5.5076 8.0019 7.8013 4.8200 4.4791 9.3524 9.5203 2.6219 3.1691 10.5393 10.3881 3.1064 2.5463 12.6474 11.9169 12.0499 1.7863 1.7854
H32 6.7387 5.3284 7.8798 4.2914 9.2637 2.8468 10.4509 2.1982 11.8130 1.1042 7.0869 6.8596 5.5076 5.2119 7.8013 8.0019 4.4791 4.8200 9.5203 9.3524 3.1691 2.6219 10.3881 10.5393 2.5463 3.1064 12.6474 12.0499 11.9169 1.7863 1.7854
Maximum atom distance is 13.4571Å 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 113.292 C1 C3 C5 113.301
C2 C1 C3 113.292 C2 C4 C6 113.301
C3 C5 C7 113.336 C4 C6 C8 113.336
C5 C7 C9 112.991 C6 C8 C10 112.991
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.215 C1 C2 H14 109.215
C1 C3 H15 109.205 C1 C3 H16 109.205
C2 C1 H11 109.215 C2 C1 H12 109.215
C2 C4 H17 109.205 C2 C4 H18 109.205
C3 C1 H11 109.215 C3 C1 H12 109.215
C3 C5 H19 109.230 C3 C5 H20 109.230
C4 C2 H13 109.215 C4 C2 H14 109.215
C4 C6 H21 109.230 C4 C6 H22 109.230
C5 C3 H15 109.222 C5 C3 H16 109.222
C5 C7 H23 109.017 C5 C7 H24 109.017
C6 C4 H17 109.222 C6 C4 H18 109.222
C6 C8 H25 109.017 C6 C8 H26 109.017
C7 C5 H19 109.184 C7 C5 H20 109.184
C7 C9 H27 111.294 C7 C9 H28 110.737
C7 C9 H29 110.737 C8 C6 H21 109.184
C8 C6 H22 109.184 C8 C10 H30 111.294
C8 C10 H31 110.737 C8 C10 H32 110.737
C9 C7 H23 109.576 C9 C7 H24 109.576
C10 C8 H25 109.576 C10 C8 H26 109.576
H11 C1 H12 106.461 H13 C2 H14 106.461
H15 C3 H16 106.458 H17 C4 H18 106.458
H19 C5 H20 106.445 H21 C6 H22 106.445
H23 C7 H24 106.451 H25 C8 H26 106.451
H27 C9 H28 108.029 H27 C9 H29 108.029
H28 C9 H29 107.886 H30 C10 H31 108.029
H30 C10 H32 108.029 H31 C10 H32 107.886

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