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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

B3LYP/SDD


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0018 0.7721 0.0000   0.6557 -0.4076 0.0000
C2 -0.0018 -0.7721 0.0000   -0.6557 0.4076 0.0000
C3 -1.4153 1.3855 0.0000   0.4252 -1.9344 0.0000
C4 1.4153 -1.3855 0.0000   -0.4252 1.9344 0.0000
C5 -1.4153 2.9296 0.0000   1.7348 -2.7525 0.0000
C6 1.4153 -2.9296 0.0000   -1.7348 2.7525 0.0000
C7 -2.8338 3.5406 0.0000   1.5015 -4.2793 0.0000
C8 2.8338 -3.5406 0.0000   -1.5015 4.2793 0.0000
C9 -2.8260 5.0838 0.0000   2.8144 -5.0902 0.0000
C10 2.8260 -5.0838 0.0000   -2.8144 5.0902 0.0000
H11 0.5546 1.1341 0.8820   1.2557 -0.1305 0.8820
H12 0.5546 1.1341 -0.8820   1.2557 -0.1305 -0.8820
H13 -0.5546 -1.1341 0.8820   -1.2557 0.1305 0.8820
H14 -0.5546 -1.1341 -0.8820   -1.2557 0.1305 -0.8820
H15 -1.9679 1.0227 -0.8819   -0.1752 -2.2109 -0.8819
H16 -1.9679 1.0227 0.8819   -0.1752 -2.2109 0.8819
H17 1.9679 -1.0227 -0.8819   0.1752 2.2109 -0.8819
H18 1.9679 -1.0227 0.8819   0.1752 2.2109 0.8819
H19 -0.8639 3.2941 0.8820   2.3360 -2.4779 0.8820
H20 -0.8639 3.2941 -0.8820   2.3360 -2.4779 -0.8820
H21 0.8639 -3.2941 0.8820   -2.3360 2.4779 0.8820
H22 0.8639 -3.2941 -0.8820   -2.3360 2.4779 -0.8820
H23 -3.3845 3.1765 -0.8814   0.9009 -4.5534 -0.8814
H24 -3.3845 3.1765 0.8814   0.9009 -4.5534 0.8814
H25 3.3845 -3.1765 -0.8814   -0.9009 4.5534 -0.8814
H26 3.3845 -3.1765 0.8814   -0.9009 4.5534 0.8814
H27 -3.8459 5.4912 0.0000   2.6196 -6.1710 0.0000
H28 -2.3078 5.4742 0.8870   3.4201 -4.8575 0.8870
H29 -2.3078 5.4742 -0.8870   3.4201 -4.8575 -0.8870
H30 3.8459 -5.4912 0.0000   -2.6196 6.1710 0.0000
H31 2.3078 -5.4742 0.8870   -3.4201 4.8575 0.8870
H32 2.3078 -5.4742 -0.8870   -3.4201 4.8575 -0.8870
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 1.5441 1.5442 2.5794 2.5813 3.9623 3.9630 5.1594 5.1563 6.5013 1.1021 1.1021 2.1728 2.1728 2.1726 2.1726 2.8044 2.8044 2.8085 2.8085 4.2491 4.2491 4.2456 4.2456 5.2736 5.2736 6.0889 5.3132 5.3132 7.3488 6.7171 6.7171
C2 1.5441 2.5794 1.5442 3.9623 2.5813 5.1594 3.9630 6.5013 5.1563 2.1728 2.1728 1.1021 1.1021 2.8044 2.8044 2.1726 2.1726 4.2491 4.2491 2.8085 2.8085 5.2736 5.2736 4.2456 4.2456 7.3488 6.7171 6.7171 6.0889 5.3132 5.3132
C3 1.5442 2.5794 3.9612 1.5440 5.1607 2.5800 6.5055 3.9582 7.7357 2.1730 2.1730 2.8049 2.8049 1.1022 1.1022 4.2455 4.2455 2.1736 2.1736 5.2793 5.2793 2.8040 2.8040 6.6804 6.6804 4.7711 4.2779 4.2779 8.6585 7.8552 7.8552
C4 2.5794 1.5442 3.9612 5.1607 1.5440 6.5055 2.5800 7.7357 3.9582 2.8049 2.8049 2.1730 2.1730 4.2455 4.2455 1.1022 1.1022 5.2793 5.2793 2.1736 2.1736 6.6804 6.6804 2.8040 2.8040 8.6585 7.8552 7.8552 4.7711 4.2779 4.2779
C5 2.5813 3.9623 1.5440 5.1607 6.5071 1.5445 7.7407 2.5750 9.0666 2.8075 2.8075 4.2464 4.2464 2.1724 2.1724 5.2768 5.2768 1.1022 1.1022 6.6863 6.6863 2.1715 2.1715 7.8166 7.8166 3.5312 2.8387 2.8387 9.9292 9.2342 9.2342
C6 3.9623 2.5813 5.1607 1.5440 6.5071 7.7407 1.5445 9.0666 2.5750 4.2464 4.2464 2.8075 2.8075 5.2768 5.2768 2.1724 2.1724 6.6863 6.6863 1.1022 1.1022 7.8166 7.8166 2.1715 2.1715 9.9292 9.2342 9.2342 3.5312 2.8387 2.8387
C7 3.9630 5.1594 2.5800 6.5055 1.5445 7.7407 9.0701 1.5432 10.3157 4.2486 4.2486 5.2750 5.2750 2.8049 2.8049 6.6827 6.6827 2.1724 2.1724 7.8208 7.8208 1.1012 1.1012 9.1959 9.1959 2.1975 2.1914 2.1914 11.2335 10.4158 10.4158
C8 5.1594 3.9630 6.5055 2.5800 7.7407 1.5445 9.0701 10.3157 1.5432 5.2750 5.2750 4.2486 4.2486 6.6827 6.6827 2.8049 2.8049 7.8208 7.8208 2.1724 2.1724 9.1959 9.1959 1.1012 1.1012 11.2335 10.4158 10.4158 2.1975 2.1914 2.1914
C9 5.1563 6.5013 3.9582 7.7357 2.5750 9.0666 1.5432 10.3157 11.6329 5.2732 5.2732 6.6783 6.6783 4.2434 4.2434 7.8134 7.8134 2.7983 2.7983 9.1969 9.1969 2.1741 2.1741 10.3721 10.3721 1.0982 1.0989 1.0989 12.5037 11.7734 11.7734
C10 6.5013 5.1563 7.7357 3.9582 9.0666 2.5750 10.3157 1.5432 11.6329 6.6783 6.6783 5.2732 5.2732 7.8134 7.8134 4.2434 4.2434 9.1969 9.1969 2.7983 2.7983 10.3721 10.3721 2.1741 2.1741 12.5037 11.7734 11.7734 1.0982 1.0989 1.0989
H11 1.1021 2.1728 2.1730 2.8049 2.8075 4.2464 4.2486 5.2750 5.2732 6.6783 1.7640 2.5249 3.0801 3.0801 2.5250 3.1242 2.5786 2.5841 3.1288 4.4390 4.7766 4.7747 4.4372 5.4497 5.1565 6.2551 5.1990 5.4917 7.4501 6.8369 7.0620
H12 1.1021 2.1728 2.1730 2.8049 2.8075 4.2464 4.2486 5.2750 5.2732 6.6783 1.7640 3.0801 2.5249 2.5250 3.0801 2.5786 3.1242 3.1288 2.5841 4.7766 4.4390 4.4372 4.7747 5.1565 5.4497 6.2551 5.4917 5.1990 7.4501 7.0620 6.8369
H13 2.1728 1.1021 2.8049 2.1730 4.2464 2.8075 5.2750 4.2486 6.6783 5.2732 2.5249 3.0801 1.7640 3.1242 2.5786 3.0801 2.5250 4.4390 4.7766 2.5841 3.1288 5.4497 5.1565 4.7747 4.4372 7.4501 6.8369 7.0620 6.2551 5.1990 5.4917
H14 2.1728 1.1021 2.8049 2.1730 4.2464 2.8075 5.2750 4.2486 6.6783 5.2732 3.0801 2.5249 1.7640 2.5786 3.1242 2.5250 3.0801 4.7766 4.4390 3.1288 2.5841 5.1565 5.4497 4.4372 4.7747 7.4501 7.0620 6.8369 6.2551 5.4917 5.1990
H15 2.1726 2.8044 1.1022 4.2455 2.1724 5.2768 2.8049 6.6827 4.2434 7.8134 3.0801 2.5250 3.1242 2.5786 1.7639 4.4356 4.7735 3.0805 2.5254 5.4558 5.1628 2.5779 3.1233 6.8031 7.0279 4.9266 4.8021 4.4644 8.7755 7.9762 7.7776
H16 2.1726 2.8044 1.1022 4.2455 2.1724 5.2768 2.8049 6.6827 4.2434 7.8134 2.5250 3.0801 2.5786 3.1242 1.7639 4.7735 4.4356 2.5254 3.0805 5.1628 5.4558 3.1233 2.5779 7.0279 6.8031 4.9266 4.4644 4.8021 8.7755 7.7776 7.9762
H17 2.8044 2.1726 4.2455 1.1022 5.2768 2.1724 6.6827 2.8049 7.8134 4.2434 3.1242 2.5786 3.0801 2.5250 4.4356 4.7735 1.7639 5.4558 5.1628 3.0805 2.5254 6.8031 7.0279 2.5779 3.1233 8.7755 7.9762 7.7776 4.9266 4.8021 4.4644
H18 2.8044 2.1726 4.2455 1.1022 5.2768 2.1724 6.6827 2.8049 7.8134 4.2434 2.5786 3.1242 2.5250 3.0801 4.7735 4.4356 1.7639 5.1628 5.4558 2.5254 3.0805 7.0279 6.8031 3.1233 2.5779 8.7755 7.7776 7.9762 4.9266 4.4644 4.8021
H19 2.8085 4.2491 2.1736 5.2793 1.1022 6.6863 2.1724 7.8208 2.7983 9.1969 2.5841 3.1288 4.4390 4.7766 3.0805 2.5254 5.4558 5.1628 1.7640 6.8110 7.0357 3.0784 2.5234 7.9390 7.7406 3.8075 2.6149 3.1570 10.0070 9.3243 9.4906
H20 2.8085 4.2491 2.1736 5.2793 1.1022 6.6863 2.1724 7.8208 2.7983 9.1969 3.1288 2.5841 4.7766 4.4390 2.5254 3.0805 5.1628 5.4558 1.7640 7.0357 6.8110 2.5234 3.0784 7.7406 7.9390 3.8075 3.1570 2.6149 10.0070 9.4906 9.3243
H21 4.2491 2.8085 5.2793 2.1736 6.6863 1.1022 7.8208 2.1724 9.1969 2.7983 4.4390 4.7766 2.5841 3.1288 5.4558 5.1628 3.0805 2.5254 6.8110 7.0357 1.7640 7.9390 7.7406 3.0784 2.5234 10.0070 9.3243 9.4906 3.8075 2.6149 3.1570
H22 4.2491 2.8085 5.2793 2.1736 6.6863 1.1022 7.8208 2.1724 9.1969 2.7983 4.7766 4.4390 3.1288 2.5841 5.1628 5.4558 2.5254 3.0805 7.0357 6.8110 1.7640 7.7406 7.9390 2.5234 3.0784 10.0070 9.4906 9.3243 3.8075 3.1570 2.6149
H23 4.2456 5.2736 2.8040 6.6804 2.1715 7.8166 1.1012 9.1959 2.1741 10.3721 4.7747 4.4372 5.4497 5.1565 2.5779 3.1233 6.8031 7.0279 3.0784 2.5234 7.9390 7.7406 1.7628 9.2833 9.4492 2.5194 3.0929 2.5375 11.3218 10.5054 10.3555
H24 4.2456 5.2736 2.8040 6.6804 2.1715 7.8166 1.1012 9.1959 2.1741 10.3721 4.4372 4.7747 5.1565 5.4497 3.1233 2.5779 7.0279 6.8031 2.5234 3.0784 7.7406 7.9390 1.7628 9.4492 9.2833 2.5194 2.5375 3.0929 11.3218 10.3555 10.5054
H25 5.2736 4.2456 6.6804 2.8040 7.8166 2.1715 9.1959 1.1012 10.3721 2.1741 5.4497 5.1565 4.7747 4.4372 6.8031 7.0279 2.5779 3.1233 7.9390 7.7406 3.0784 2.5234 9.2833 9.4492 1.7628 11.3218 10.5054 10.3555 2.5194 3.0929 2.5375
H26 5.2736 4.2456 6.6804 2.8040 7.8166 2.1715 9.1959 1.1012 10.3721 2.1741 5.1565 5.4497 4.4372 4.7747 7.0279 6.8031 3.1233 2.5779 7.7406 7.9390 2.5234 3.0784 9.4492 9.2833 1.7628 11.3218 10.3555 10.5054 2.5194 2.5375 3.0929
H27 6.0889 7.3488 4.7711 8.6585 3.5312 9.9292 2.1975 11.2335 1.0982 12.5037 6.2551 6.2551 7.4501 7.4501 4.9266 4.9266 8.7755 8.7755 3.8075 3.8075 10.0070 10.0070 2.5194 2.5194 11.3218 11.3218 1.7756 1.7756 13.4080 12.6053 12.6053
H28 5.3132 6.7171 4.2779 7.8552 2.8387 9.2342 2.1914 10.4158 1.0989 11.7734 5.1990 5.4917 6.8369 7.0620 4.8021 4.4644 7.9762 7.7776 2.6149 3.1570 9.3243 9.4906 3.0929 2.5375 10.5054 10.3555 1.7756 1.7739 12.6053 11.8815 12.0132
H29 5.3132 6.7171 4.2779 7.8552 2.8387 9.2342 2.1914 10.4158 1.0989 11.7734 5.4917 5.1990 7.0620 6.8369 4.4644 4.8021 7.7776 7.9762 3.1570 2.6149 9.4906 9.3243 2.5375 3.0929 10.3555 10.5054 1.7756 1.7739 12.6053 12.0132 11.8815
H30 7.3488 6.0889 8.6585 4.7711 9.9292 3.5312 11.2335 2.1975 12.5037 1.0982 7.4501 7.4501 6.2551 6.2551 8.7755 8.7755 4.9266 4.9266 10.0070 10.0070 3.8075 3.8075 11.3218 11.3218 2.5194 2.5194 13.4080 12.6053 12.6053 1.7756 1.7756
H31 6.7171 5.3132 7.8552 4.2779 9.2342 2.8387 10.4158 2.1914 11.7734 1.0989 6.8369 7.0620 5.1990 5.4917 7.9762 7.7776 4.8021 4.4644 9.3243 9.4906 2.6149 3.1570 10.5054 10.3555 3.0929 2.5375 12.6053 11.8815 12.0132 1.7756 1.7739
H32 6.7171 5.3132 7.8552 4.2779 9.2342 2.8387 10.4158 2.1914 11.7734 1.0989 7.0620 6.8369 5.4917 5.1990 7.7776 7.9762 4.4644 4.8021 9.4906 9.3243 3.1570 2.6149 10.3555 10.5054 2.5375 3.0929 12.6053 12.0132 11.8815 1.7756 1.7739
Maximum atom distance is 13.4080Å 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 113.278 C1 C3 C5 113.408
C2 C1 C3 113.278 C2 C4 C6 113.408
C3 C5 C7 113.305 C4 C6 C8 113.305
C5 C7 C9 113.014 C6 C8 C10 113.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.247 C1 C2 H14 109.247
C1 C3 H15 109.228 C1 C3 H16 109.228
C2 C1 H11 109.247 C2 C1 H12 109.247
C2 C4 H17 109.228 C2 C4 H18 109.228
C3 C1 H11 109.260 C3 C1 H12 109.260
C3 C5 H19 109.312 C3 C5 H20 109.312
C4 C2 H13 109.260 C4 C2 H14 109.260
C4 C6 H21 109.312 C4 C6 H22 109.312
C5 C3 H15 109.218 C5 C3 H16 109.218
C5 C7 H23 109.176 C5 C7 H24 109.176
C6 C4 H17 109.218 C6 C4 H18 109.218
C6 C8 H25 109.176 C6 C8 H26 109.176
C7 C5 H19 109.185 C7 C5 H20 109.185
C7 C9 H27 111.482 C7 C9 H28 110.954
C7 C9 H29 110.954 C8 C6 H21 109.185
C8 C6 H22 109.185 C8 C10 H30 111.482
C8 C10 H31 110.954 C8 C10 H32 110.954
C9 C7 H23 109.463 C9 C7 H24 109.463
C10 C8 H25 109.463 C10 C8 H26 109.463
H11 C1 H12 106.311 H13 C2 H14 106.311
H15 C3 H16 106.295 H17 C4 H18 106.295
H19 C5 H20 106.302 H21 C6 H22 106.302
H23 C7 H24 106.328 H25 C8 H26 106.328
H27 C9 H28 107.827 H27 C9 H29 107.827
H28 C9 H29 107.631 H30 C10 H31 107.827
H30 C10 H32 107.827 H31 C10 H32 107.631

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