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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

B1B95/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0024 0.7607 0.0000   0.6428 -0.4068 0.0000
C2 -0.0024 -0.7607 0.0000   -0.6428 0.4068 0.0000
C3 -1.3920 1.3693 0.0000   0.4065 -1.9098 0.0000
C4 1.3920 -1.3693 0.0000   -0.4065 1.9098 0.0000
C5 -1.3920 2.8905 0.0000   1.6894 -2.7274 0.0000
C6 1.3920 -2.8905 0.0000   -1.6894 2.7274 0.0000
C7 -2.7876 3.4971 0.0000   1.4508 -4.2303 0.0000
C8 2.7876 -3.4971 0.0000   -1.4508 4.2303 0.0000
C9 -2.7767 5.0174 0.0000   2.7387 -5.0382 0.0000
C10 2.7767 -5.0174 0.0000   -2.7387 5.0382 0.0000
H11 0.5546 1.1208 0.8747   1.2433 -0.1347 0.8747
H12 0.5546 1.1208 -0.8747   1.2433 -0.1347 -0.8747
H13 -0.5546 -1.1208 0.8747   -1.2433 0.1347 0.8747
H14 -0.5546 -1.1208 -0.8747   -1.2433 0.1347 -0.8747
H15 -1.9438 1.0080 -0.8746   -0.1947 -2.1810 -0.8746
H16 -1.9438 1.0080 0.8746   -0.1947 -2.1810 0.8746
H17 1.9438 -1.0080 -0.8746   0.1947 2.1810 -0.8746
H18 1.9438 -1.0080 0.8746   0.1947 2.1810 0.8746
H19 -0.8409 3.2530 0.8746   2.2912 -2.4575 0.8746
H20 -0.8409 3.2530 -0.8746   2.2912 -2.4575 -0.8746
H21 0.8409 -3.2530 0.8746   -2.2912 2.4575 0.8746
H22 0.8409 -3.2530 -0.8746   -2.2912 2.4575 -0.8746
H23 -3.3367 3.1335 -0.8739   0.8491 -4.4980 -0.8739
H24 -3.3367 3.1335 0.8739   0.8491 -4.4980 0.8739
H25 3.3367 -3.1335 -0.8739   -0.8491 4.4980 -0.8739
H26 3.3367 -3.1335 0.8739   -0.8491 4.4980 0.8739
H27 -3.7872 5.4276 0.0000   2.5415 -6.1109 0.0000
H28 -2.2608 5.4061 0.8804   3.3438 -4.8121 0.8804
H29 -2.2608 5.4061 -0.8804   3.3438 -4.8121 -0.8804
H30 3.7872 -5.4276 0.0000   -2.5415 6.1109 0.0000
H31 2.2608 -5.4061 0.8804   -3.3438 4.8121 0.8804
H32 2.2608 -5.4061 -0.8804   -3.3438 4.8121 -0.8804
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 1.5215 1.5214 2.5432 2.5457 3.9067 3.9079 5.0879 5.0835 6.4096 1.0953 1.0953 2.1484 2.1484 2.1480 2.1480 2.7681 2.7681 2.7726 2.7726 4.1926 4.1926 4.1885 4.1885 5.2006 5.2006 6.0117 5.2418 5.2418 7.2540 6.6261 6.6261
C2 1.5215 2.5432 1.5214 3.9067 2.5457 5.0879 3.9079 6.4096 5.0835 2.1484 2.1484 1.0953 1.0953 2.7681 2.7681 2.1480 2.1480 4.1926 4.1926 2.7726 2.7726 5.2006 5.2006 4.1885 4.1885 7.2540 6.6261 6.6261 6.0117 5.2418 5.2418
C3 1.5214 2.5432 3.9052 1.5213 5.0889 2.5447 6.4149 3.9020 7.6267 2.1485 2.1485 2.7689 2.7689 1.0954 1.0954 4.1886 4.1886 2.1487 2.1487 5.2073 5.2073 2.7674 2.7674 6.5879 6.5879 4.7125 4.2221 4.2221 8.5453 7.7475 7.7475
C4 2.5432 1.5214 3.9052 5.0889 1.5213 6.4149 2.5447 7.6267 3.9020 2.7689 2.7689 2.1485 2.1485 4.1886 4.1886 1.0954 1.0954 5.2073 5.2073 2.1487 2.1487 6.5879 6.5879 2.7674 2.7674 8.5453 7.7475 7.7475 4.7125 4.2221 4.2221
C5 2.5457 3.9067 1.5213 5.0889 6.4165 1.5217 7.6335 2.5378 8.9394 2.7724 2.7724 4.1902 4.1902 2.1478 2.1478 5.2049 5.2049 1.0955 1.0955 6.5949 6.5949 2.1458 2.1458 7.7081 7.7081 3.4891 2.8032 2.8032 9.7988 9.1078 9.1078
C6 3.9067 2.5457 5.0889 1.5213 6.4165 7.6335 1.5217 8.9394 2.5378 4.1902 4.1902 2.7724 2.7724 5.2049 5.2049 2.1478 2.1478 6.5949 6.5949 1.0955 1.0955 7.7081 7.7081 2.1458 2.1458 9.7988 9.1078 9.1078 3.4891 2.8032 2.8032
C7 3.9079 5.0879 2.5447 6.4149 1.5217 7.6335 8.9444 1.5203 10.1714 4.1931 4.1931 5.2035 5.2035 2.7699 2.7699 6.5915 6.5915 2.1481 2.1481 7.7132 7.7132 1.0943 1.0943 9.0684 9.0684 2.1740 2.1673 2.1673 11.0851 10.2727 10.2727
C8 5.0879 3.9079 6.4149 2.5447 7.6335 1.5217 8.9444 10.1714 1.5203 5.2035 5.2035 4.1931 4.1931 6.5915 6.5915 2.7699 2.7699 7.7132 7.7132 2.1481 2.1481 9.0684 9.0684 1.0943 1.0943 11.0851 10.2727 10.2727 2.1740 2.1673 2.1673
C9 5.0835 6.4096 3.9020 7.6267 2.5378 8.9394 1.5203 10.1714 11.4689 5.2005 5.2005 6.5864 6.5864 4.1873 4.1873 7.7041 7.7041 2.7614 2.7614 9.0692 9.0692 2.1509 2.1509 10.2262 10.2262 1.0906 1.0919 1.0919 12.3362 11.6103 11.6103
C10 6.4096 5.0835 7.6267 3.9020 8.9394 2.5378 10.1714 1.5203 11.4689 6.5864 6.5864 5.2005 5.2005 7.7041 7.7041 4.1873 4.1873 9.0692 9.0692 2.7614 2.7614 10.2262 10.2262 2.1509 2.1509 12.3362 11.6103 11.6103 1.0906 1.0919 1.0919
H11 1.0953 2.1484 2.1485 2.7689 2.7724 4.1902 4.1931 5.2035 5.2005 6.5864 1.7494 2.5011 3.0522 3.0520 2.5010 3.0858 2.5420 2.5482 3.0909 4.3832 4.7193 4.7171 4.3810 5.3756 5.0833 6.1778 5.1274 5.4194 7.3551 6.7462 6.9708
H12 1.0953 2.1484 2.1485 2.7689 2.7724 4.1902 4.1931 5.2035 5.2005 6.5864 1.7494 3.0522 2.5011 2.5010 3.0520 2.5420 3.0858 3.0909 2.5482 4.7193 4.3832 4.3810 4.7171 5.0833 5.3756 6.1778 5.4194 5.1274 7.3551 6.9708 6.7462
H13 2.1484 1.0953 2.7689 2.1485 4.1902 2.7724 5.2035 4.1931 6.5864 5.2005 2.5011 3.0522 1.7494 3.0858 2.5420 3.0520 2.5010 4.3832 4.7193 2.5482 3.0909 5.3756 5.0833 4.7171 4.3810 7.3551 6.7462 6.9708 6.1778 5.1274 5.4194
H14 2.1484 1.0953 2.7689 2.1485 4.1902 2.7724 5.2035 4.1931 6.5864 5.2005 3.0522 2.5011 1.7494 2.5420 3.0858 2.5010 3.0520 4.7193 4.3832 3.0909 2.5482 5.0833 5.3756 4.3810 4.7171 7.3551 6.9708 6.7462 6.1778 5.4194 5.1274
H15 2.1480 2.7681 1.0954 4.1886 2.1478 5.2049 2.7699 6.5915 4.1873 7.7041 3.0520 2.5010 3.0858 2.5420 1.7492 4.3793 4.7157 3.0522 2.5012 5.3824 5.0902 2.5413 3.0847 6.7109 6.9350 4.8678 4.7459 4.4095 8.6618 7.8676 7.6694
H16 2.1480 2.7681 1.0954 4.1886 2.1478 5.2049 2.7699 6.5915 4.1873 7.7041 2.5010 3.0520 2.5420 3.0858 1.7492 4.7157 4.3793 2.5012 3.0522 5.0902 5.3824 3.0847 2.5413 6.9350 6.7109 4.8678 4.4095 4.7459 8.6618 7.6694 7.8676
H17 2.7681 2.1480 4.1886 1.0954 5.2049 2.1478 6.5915 2.7699 7.7041 4.1873 3.0858 2.5420 3.0520 2.5010 4.3793 4.7157 1.7492 5.3824 5.0902 3.0522 2.5012 6.7109 6.9350 2.5413 3.0847 8.6618 7.8676 7.6694 4.8678 4.7459 4.4095
H18 2.7681 2.1480 4.1886 1.0954 5.2049 2.1478 6.5915 2.7699 7.7041 4.1873 2.5420 3.0858 2.5010 3.0520 4.7157 4.3793 1.7492 5.0902 5.3824 2.5012 3.0522 6.9350 6.7109 3.0847 2.5413 8.6618 7.6694 7.8676 4.8678 4.4095 4.7459
H19 2.7726 4.1926 2.1487 5.2073 1.0955 6.5949 2.1481 7.7132 2.7614 9.0692 2.5482 3.0909 4.3832 4.7193 3.0522 2.5012 5.3824 5.0902 1.7492 6.7198 6.9437 3.0497 2.4987 7.8292 7.6315 3.7650 2.5792 3.1196 9.8761 9.1978 9.3637
H20 2.7726 4.1926 2.1487 5.2073 1.0955 6.5949 2.1481 7.7132 2.7614 9.0692 3.0909 2.5482 4.7193 4.3832 2.5012 3.0522 5.0902 5.3824 1.7492 6.9437 6.7198 2.4987 3.0497 7.6315 7.8292 3.7650 3.1196 2.5792 9.8761 9.3637 9.1978
H21 4.1926 2.7726 5.2073 2.1487 6.5949 1.0955 7.7132 2.1481 9.0692 2.7614 4.3832 4.7193 2.5482 3.0909 5.3824 5.0902 3.0522 2.5012 6.7198 6.9437 1.7492 7.8292 7.6315 3.0497 2.4987 9.8761 9.1978 9.3637 3.7650 2.5792 3.1196
H22 4.1926 2.7726 5.2073 2.1487 6.5949 1.0955 7.7132 2.1481 9.0692 2.7614 4.7193 4.3832 3.0909 2.5482 5.0902 5.3824 2.5012 3.0522 6.9437 6.7198 1.7492 7.6315 7.8292 2.4987 3.0497 9.8761 9.3637 9.1978 3.7650 3.1196 2.5792
H23 4.1885 5.2006 2.7674 6.5879 2.1458 7.7081 1.0943 9.0684 2.1509 10.2262 4.7171 4.3810 5.3756 5.0833 2.5413 3.0847 6.7109 6.9350 3.0497 2.4987 7.8292 7.6315 1.7479 9.1548 9.3202 2.4959 3.0659 2.5144 11.1717 10.3602 10.2106
H24 4.1885 5.2006 2.7674 6.5879 2.1458 7.7081 1.0943 9.0684 2.1509 10.2262 4.3810 4.7171 5.0833 5.3756 3.0847 2.5413 6.9350 6.7109 2.4987 3.0497 7.6315 7.8292 1.7479 9.3202 9.1548 2.4959 2.5144 3.0659 11.1717 10.2106 10.3602
H25 5.2006 4.1885 6.5879 2.7674 7.7081 2.1458 9.0684 1.0943 10.2262 2.1509 5.3756 5.0833 4.7171 4.3810 6.7109 6.9350 2.5413 3.0847 7.8292 7.6315 3.0497 2.4987 9.1548 9.3202 1.7479 11.1717 10.3602 10.2106 2.4959 3.0659 2.5144
H26 5.2006 4.1885 6.5879 2.7674 7.7081 2.1458 9.0684 1.0943 10.2262 2.1509 5.0833 5.3756 4.3810 4.7171 6.9350 6.7109 3.0847 2.5413 7.6315 7.8292 2.4987 3.0497 9.3202 9.1548 1.7479 11.1717 10.2106 10.3602 2.4959 2.5144 3.0659
H27 6.0117 7.2540 4.7125 8.5453 3.4891 9.7988 2.1740 11.0851 1.0906 12.3362 6.1778 6.1778 7.3551 7.3551 4.8678 4.8678 8.6618 8.6618 3.7650 3.7650 9.8761 9.8761 2.4959 2.4959 11.1717 11.1717 1.7622 1.7622 13.2366 12.4388 12.4388
H28 5.2418 6.6261 4.2221 7.7475 2.8032 9.1078 2.1673 10.2727 1.0919 11.6103 5.1274 5.4194 6.7462 6.9708 4.7459 4.4095 7.8676 7.6694 2.5792 3.1196 9.1978 9.3637 3.0659 2.5144 10.3602 10.2106 1.7622 1.7607 12.4388 11.7195 11.8511
H29 5.2418 6.6261 4.2221 7.7475 2.8032 9.1078 2.1673 10.2727 1.0919 11.6103 5.4194 5.1274 6.9708 6.7462 4.4095 4.7459 7.6694 7.8676 3.1196 2.5792 9.3637 9.1978 2.5144 3.0659 10.2106 10.3602 1.7622 1.7607 12.4388 11.8511 11.7195
H30 7.2540 6.0117 8.5453 4.7125 9.7988 3.4891 11.0851 2.1740 12.3362 1.0906 7.3551 7.3551 6.1778 6.1778 8.6618 8.6618 4.8678 4.8678 9.8761 9.8761 3.7650 3.7650 11.1717 11.1717 2.4959 2.4959 13.2366 12.4388 12.4388 1.7622 1.7622
H31 6.6261 5.2418 7.7475 4.2221 9.1078 2.8032 10.2727 2.1673 11.6103 1.0919 6.7462 6.9708 5.1274 5.4194 7.8676 7.6694 4.7459 4.4095 9.1978 9.3637 2.5792 3.1196 10.3602 10.2106 3.0659 2.5144 12.4388 11.7195 11.8511 1.7622 1.7607
H32 6.6261 5.2418 7.7475 4.2221 9.1078 2.8032 10.2727 2.1673 11.6103 1.0919 6.9708 6.7462 5.4194 5.1274 7.6694 7.8676 4.4095 4.7459 9.3637 9.1978 3.1196 2.5792 10.2106 10.3602 2.5144 3.0659 12.4388 11.8511 11.7195 1.7622 1.7607
Maximum atom distance is 13.2366Å 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 113.396 C1 C3 C5 113.577
C2 C1 C3 113.396 C2 C4 C6 113.577
C3 C5 C7 113.490 C4 C6 C8 113.490
C5 C7 C9 113.076 C6 C8 C10 113.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.291 C1 C2 H14 109.291
C1 C3 H15 109.256 C1 C3 H16 109.256
C2 C1 H11 109.291 C2 C1 H12 109.291
C2 C4 H17 109.256 C2 C4 H18 109.256
C3 C1 H11 109.303 C3 C1 H12 109.303
C3 C5 H19 109.319 C3 C5 H20 109.319
C4 C2 H13 109.303 C4 C2 H14 109.303
C4 C6 H21 109.319 C4 C6 H22 109.319
C5 C3 H15 109.255 C5 C3 H16 109.255
C5 C7 H23 109.134 C5 C7 H24 109.134
C6 C4 H17 109.255 C6 C4 H18 109.255
C6 C8 H25 109.134 C6 C8 H26 109.134
C7 C5 H19 109.242 C7 C5 H20 109.242
C7 C9 H27 111.683 C7 C9 H28 111.063
C7 C9 H29 111.063 C8 C6 H21 109.242
C8 C6 H22 109.242 C8 C10 H30 111.683
C8 C10 H31 111.063 C8 C10 H32 111.063
C9 C7 H23 109.623 C9 C7 H24 109.623
C10 C8 H25 109.623 C10 C8 H26 109.623
H11 C1 H12 105.991 H13 C2 H14 105.991
H15 C3 H16 105.961 H17 C4 H18 105.961
H19 C5 H20 105.954 H21 C6 H22 105.954
H23 C7 H24 106.004 H25 C8 H26 106.004
H27 C9 H28 107.688 H27 C9 H29 107.688
H28 C9 H29 107.463 H30 C10 H31 107.688
H30 C10 H32 107.688 H31 C10 H32 107.463

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