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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

LSDA/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0030 0.7553 0.0000   0.6406 -0.4002 0.0000
C2 -0.0030 -0.7553 0.0000   -0.6406 0.4002 0.0000
C3 -1.3801 1.3628 0.0000   0.4172 -1.8942 0.0000
C4 1.3801 -1.3628 0.0000   -0.4172 1.8942 0.0000
C5 -1.3801 2.8734 0.0000   1.6952 -2.6995 0.0000
C6 1.3801 -2.8734 0.0000   -1.6952 2.6995 0.0000
C7 -2.7652 3.4782 0.0000   1.4685 -4.1938 0.0000
C8 2.7652 -3.4782 0.0000   -1.4685 4.1938 0.0000
C9 -2.7460 4.9885 0.0000   2.7564 -4.9827 0.0000
C10 2.7460 -4.9885 0.0000   -2.7564 4.9827 0.0000
H11 0.5662 1.1213 0.8827   1.2506 -0.1188 0.8827
H12 0.5662 1.1213 -0.8827   1.2506 -0.1188 -0.8827
H13 -0.5662 -1.1213 0.8827   -1.2506 0.1188 0.8827
H14 -0.5662 -1.1213 -0.8827   -1.2506 0.1188 -0.8827
H15 -1.9428 0.9954 -0.8825   -0.1937 -2.1744 -0.8825
H16 -1.9428 0.9954 0.8825   -0.1937 -2.1744 0.8825
H17 1.9428 -0.9954 -0.8825   0.1937 2.1744 -0.8825
H18 1.9428 -0.9954 0.8825   0.1937 2.1744 0.8825
H19 -0.8181 3.2423 0.8826   2.3069 -2.4208 0.8826
H20 -0.8181 3.2423 -0.8826   2.3069 -2.4208 -0.8826
H21 0.8181 -3.2423 0.8826   -2.3069 2.4208 0.8826
H22 0.8181 -3.2423 -0.8826   -2.3069 2.4208 -0.8826
H23 -3.3223 3.1056 -0.8818   0.8562 -4.4664 -0.8818
H24 -3.3223 3.1056 0.8818   0.8562 -4.4664 0.8818
H25 3.3223 -3.1056 -0.8818   -0.8562 4.4664 -0.8818
H26 3.3223 -3.1056 0.8818   -0.8562 4.4664 0.8818
H27 -3.7600 5.4201 0.0000   2.5810 -6.0707 0.0000
H28 -2.2173 5.3771 0.8880   3.3671 -4.7426 0.8880
H29 -2.2173 5.3771 -0.8880   3.3671 -4.7426 -0.8880
H30 3.7600 -5.4201 0.0000   -2.5810 6.0707 0.0000
H31 2.2173 -5.3771 0.8880   -3.3671 4.7426 0.8880
H32 2.2173 -5.3771 -0.8880   -3.3671 4.7426 -0.8880
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 1.5107 1.5106 2.5265 2.5296 3.8813 3.8829 5.0550 5.0474 6.3652 1.1092 1.1092 2.1506 2.1506 2.1500 2.1500 2.7581 2.7581 2.7637 2.7637 4.1743 4.1743 4.1663 4.1663 5.1674 5.1674 5.9933 5.2037 5.2037 7.2285 6.5802 6.5802
C2 1.5107 2.5265 1.5106 3.8813 2.5296 5.0550 3.8829 6.3652 5.0474 2.1506 2.1506 1.1092 1.1092 2.7581 2.7581 2.1500 2.1500 4.1743 4.1743 2.7637 2.7637 5.1674 5.1674 4.1663 4.1663 7.2285 6.5802 6.5802 5.9933 5.2037 5.2037
C3 1.5106 2.5265 3.8792 1.5106 5.0561 2.5285 6.3733 3.8744 7.5739 2.1507 2.1507 2.7591 2.7591 1.1093 1.1093 4.1692 4.1692 2.1511 2.1511 5.1787 5.1787 2.7544 2.7544 6.5465 6.5465 4.7037 4.1957 4.1957 8.5105 7.6913 7.6913
C4 2.5265 1.5106 3.8792 5.0561 1.5106 6.3733 2.5285 7.5739 3.8744 2.7591 2.7591 2.1507 2.1507 4.1692 4.1692 1.1093 1.1093 5.1787 5.1787 2.1511 2.1511 6.5465 6.5465 2.7544 2.7544 8.5105 7.6913 7.6913 4.7037 4.1957 4.1957
C5 2.5296 3.8813 1.5106 5.0561 6.3753 1.5114 7.5846 2.5178 8.8788 2.7635 2.7635 4.1713 4.1713 2.1500 2.1500 5.1757 5.1757 1.1094 1.1094 6.5585 6.5585 2.1456 2.1456 7.6575 7.6575 3.4856 2.7853 2.7853 9.7572 9.0444 9.0444
C6 3.8813 2.5296 5.0561 1.5106 6.3753 7.5846 1.5114 8.8788 2.5178 4.1713 4.1713 2.7635 2.7635 5.1757 5.1757 2.1500 2.1500 6.5585 6.5585 1.1094 1.1094 7.6575 7.6575 2.1456 2.1456 9.7572 9.0444 9.0444 3.4856 2.7853 2.7853
C7 3.8829 5.0550 2.5285 6.3733 1.5114 7.5846 8.8869 1.5104 10.1023 4.1752 4.1752 5.1740 5.1740 2.7604 2.7604 6.5542 6.5542 2.1507 2.1507 7.6671 7.6671 1.1076 1.1076 9.0100 9.0100 2.1819 2.1667 2.1667 11.0344 10.1995 10.1995
C8 5.0550 3.8829 6.3733 2.5285 7.5846 1.5114 8.8869 10.1023 1.5104 5.1740 5.1740 4.1752 4.1752 6.5542 6.5542 2.7604 2.7604 7.6671 7.6671 2.1507 2.1507 9.0100 9.0100 1.1076 1.1076 11.0344 10.1995 10.1995 2.1819 2.1667 2.1667
C9 5.0474 6.3652 3.8744 7.5739 2.5178 8.8788 1.5104 10.1023 11.3886 5.1677 5.1677 6.5468 6.5468 4.1676 4.1676 7.6531 7.6531 2.7467 2.7467 9.0127 9.0127 2.1576 2.1576 10.1545 10.1545 1.1021 1.1041 1.1041 12.2746 11.5268 11.5268
C10 6.3652 5.0474 7.5739 3.8744 8.8788 2.5178 10.1023 1.5104 11.3886 6.5468 6.5468 5.1677 5.1677 7.6531 7.6531 4.1676 4.1676 9.0127 9.0127 2.7467 2.7467 10.1545 10.1545 2.1576 2.1576 12.2746 11.5268 11.5268 1.1021 1.1041 1.1041
H11 1.1092 2.1506 2.1507 2.7591 2.7635 4.1713 4.1752 5.1740 5.1677 6.5468 1.7654 2.5124 3.0706 3.0704 2.5122 3.0808 2.5250 2.5328 3.0873 4.3709 4.7139 4.7086 4.3655 5.3457 5.0460 6.1624 5.0852 5.3847 7.3328 6.7049 6.9348
H12 1.1092 2.1506 2.1507 2.7591 2.7635 4.1713 4.1752 5.1740 5.1677 6.5468 1.7654 3.0706 2.5124 2.5122 3.0704 2.5250 3.0808 3.0873 2.5328 4.7139 4.3709 4.3655 4.7086 5.0460 5.3457 6.1624 5.3847 5.0852 7.3328 6.9348 6.7049
H13 2.1506 1.1092 2.7591 2.1507 4.1713 2.7635 5.1740 4.1752 6.5468 5.1677 2.5124 3.0706 1.7654 3.0808 2.5250 3.0704 2.5122 4.3709 4.7139 2.5328 3.0873 5.3457 5.0460 4.7086 4.3655 7.3328 6.7049 6.9348 6.1624 5.0852 5.3847
H14 2.1506 1.1092 2.7591 2.1507 4.1713 2.7635 5.1740 4.1752 6.5468 5.1677 3.0706 2.5124 1.7654 2.5250 3.0808 2.5122 3.0704 4.7139 4.3709 3.0873 2.5328 5.0460 5.3457 4.3655 4.7086 7.3328 6.9348 6.7049 6.1624 5.3847 5.0852
H15 2.1500 2.7581 1.1093 4.1692 2.1500 5.1757 2.7604 6.5542 4.1676 7.6531 3.0704 2.5122 3.0808 2.5250 1.7651 4.3659 4.7092 3.0707 2.5127 5.3569 5.0578 2.5211 3.0771 6.6738 6.9030 4.8641 4.7339 4.3903 8.6290 7.8134 7.6102
H16 2.1500 2.7581 1.1093 4.1692 2.1500 5.1757 2.7604 6.5542 4.1676 7.6531 2.5122 3.0704 2.5250 3.0808 1.7651 4.7092 4.3659 2.5127 3.0707 5.0578 5.3569 3.0771 2.5211 6.9030 6.6738 4.8641 4.3903 4.7339 8.6290 7.6102 7.8134
H17 2.7581 2.1500 4.1692 1.1093 5.1757 2.1500 6.5542 2.7604 7.6531 4.1676 3.0808 2.5250 3.0704 2.5122 4.3659 4.7092 1.7651 5.3569 5.0578 3.0707 2.5127 6.6738 6.9030 2.5211 3.0771 8.6290 7.8134 7.6102 4.8641 4.7339 4.3903
H18 2.7581 2.1500 4.1692 1.1093 5.1757 2.1500 6.5542 2.7604 7.6531 4.1676 2.5250 3.0808 2.5122 3.0704 4.7092 4.3659 1.7651 5.0578 5.3569 2.5127 3.0707 6.9030 6.6738 3.0771 2.5211 8.6290 7.6102 7.8134 4.8641 4.3903 4.7339
H19 2.7637 4.1743 2.1511 5.1787 1.1094 6.5585 2.1507 7.6671 2.7467 9.0127 2.5328 3.0873 4.3709 4.7139 3.0707 2.5127 5.3569 5.0578 1.7651 6.6879 6.9169 3.0664 2.5079 7.7815 7.5788 3.7651 2.5524 3.1064 9.8375 9.1383 9.3082
H20 2.7637 4.1743 2.1511 5.1787 1.1094 6.5585 2.1507 7.6671 2.7467 9.0127 3.0873 2.5328 4.7139 4.3709 2.5127 3.0707 5.0578 5.3569 1.7651 6.9169 6.6879 2.5079 3.0664 7.5788 7.7815 3.7651 3.1064 2.5524 9.8375 9.3082 9.1383
H21 4.1743 2.7637 5.1787 2.1511 6.5585 1.1094 7.6671 2.1507 9.0127 2.7467 4.3709 4.7139 2.5328 3.0873 5.3569 5.0578 3.0707 2.5127 6.6879 6.9169 1.7651 7.7815 7.5788 3.0664 2.5079 9.8375 9.1383 9.3082 3.7651 2.5524 3.1064
H22 4.1743 2.7637 5.1787 2.1511 6.5585 1.1094 7.6671 2.1507 9.0127 2.7467 4.7139 4.3709 3.0873 2.5328 5.0578 5.3569 2.5127 3.0707 6.9169 6.6879 1.7651 7.5788 7.7815 2.5079 3.0664 9.8375 9.3082 9.1383 3.7651 3.1064 2.5524
H23 4.1663 5.1674 2.7544 6.5465 2.1456 7.6575 1.1076 9.0100 2.1576 10.1545 4.7086 4.3655 5.3457 5.0460 2.5211 3.0771 6.6738 6.9030 3.0664 2.5079 7.7815 7.5788 1.7637 9.0955 9.2649 2.5152 3.0844 2.5261 11.1186 10.2847 10.1313
H24 4.1663 5.1674 2.7544 6.5465 2.1456 7.6575 1.1076 9.0100 2.1576 10.1545 4.3655 4.7086 5.0460 5.3457 3.0771 2.5211 6.9030 6.6738 2.5079 3.0664 7.5788 7.7815 1.7637 9.2649 9.0955 2.5152 2.5261 3.0844 11.1186 10.1313 10.2847
H25 5.1674 4.1663 6.5465 2.7544 7.6575 2.1456 9.0100 1.1076 10.1545 2.1576 5.3457 5.0460 4.7086 4.3655 6.6738 6.9030 2.5211 3.0771 7.7815 7.5788 3.0664 2.5079 9.0955 9.2649 1.7637 11.1186 10.2847 10.1313 2.5152 3.0844 2.5261
H26 5.1674 4.1663 6.5465 2.7544 7.6575 2.1456 9.0100 1.1076 10.1545 2.1576 5.0460 5.3457 4.3655 4.7086 6.9030 6.6738 3.0771 2.5211 7.5788 7.7815 2.5079 3.0664 9.2649 9.0955 1.7637 11.1186 10.1313 10.2847 2.5152 2.5261 3.0844
H27 5.9933 7.2285 4.7037 8.5105 3.4856 9.7572 2.1819 11.0344 1.1021 12.2746 6.1624 6.1624 7.3328 7.3328 4.8641 4.8641 8.6290 8.6290 3.7651 3.7651 9.8375 9.8375 2.5152 2.5152 11.1186 11.1186 1.7806 1.7806 13.1932 12.3732 12.3732
H28 5.2037 6.5802 4.1957 7.6913 2.7853 9.0444 2.1667 10.1995 1.1041 11.5268 5.0852 5.3847 6.7049 6.9348 4.7339 4.3903 7.8134 7.6102 2.5524 3.1064 9.1383 9.3082 3.0844 2.5261 10.2847 10.1313 1.7806 1.7759 12.3732 11.6327 11.7674
H29 5.2037 6.5802 4.1957 7.6913 2.7853 9.0444 2.1667 10.1995 1.1041 11.5268 5.3847 5.0852 6.9348 6.7049 4.3903 4.7339 7.6102 7.8134 3.1064 2.5524 9.3082 9.1383 2.5261 3.0844 10.1313 10.2847 1.7806 1.7759 12.3732 11.7674 11.6327
H30 7.2285 5.9933 8.5105 4.7037 9.7572 3.4856 11.0344 2.1819 12.2746 1.1021 7.3328 7.3328 6.1624 6.1624 8.6290 8.6290 4.8641 4.8641 9.8375 9.8375 3.7651 3.7651 11.1186 11.1186 2.5152 2.5152 13.1932 12.3732 12.3732 1.7806 1.7806
H31 6.5802 5.2037 7.6913 4.1957 9.0444 2.7853 10.1995 2.1667 11.5268 1.1041 6.7049 6.9348 5.0852 5.3847 7.8134 7.6102 4.7339 4.3903 9.1383 9.3082 2.5524 3.1064 10.2847 10.1313 3.0844 2.5261 12.3732 11.6327 11.7674 1.7806 1.7759
H32 6.5802 5.2037 7.6913 4.1957 9.0444 2.7853 10.1995 2.1667 11.5268 1.1041 6.9348 6.7049 5.3847 5.0852 7.6102 7.8134 4.3903 4.7339 9.3082 9.1383 3.1064 2.5524 10.1313 10.2847 2.5261 3.0844 12.3732 11.7674 11.6327 1.7806 1.7759
Maximum atom distance is 13.1932Å 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 113.489 C1 C3 C5 113.714
C2 C1 C3 113.489 C2 C4 C6 113.714
C3 C5 C7 113.588 C4 C6 C8 113.588
C5 C7 C9 112.861 C6 C8 C10 112.861
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.387 C1 C2 H14 109.387
C1 C3 H15 109.343 C1 C3 H16 109.343
C2 C1 H11 109.387 C2 C1 H12 109.387
C2 C4 H17 109.343 C2 C4 H18 109.343
C3 C1 H11 109.404 C3 C1 H12 109.404
C3 C5 H19 109.423 C3 C5 H20 109.423
C4 C2 H13 109.404 C4 C2 H14 109.404
C4 C6 H21 109.423 C4 C6 H22 109.423
C5 C3 H15 109.345 C5 C3 H16 109.345
C5 C7 H23 109.045 C5 C7 H24 109.045
C6 C4 H17 109.345 C6 C4 H18 109.345
C6 C8 H25 109.045 C6 C8 H26 109.045
C7 C5 H19 109.338 C7 C5 H20 109.338
C7 C9 H27 112.329 C7 C9 H28 110.981
C7 C9 H29 110.981 C8 C6 H21 109.338
C8 C6 H22 109.338 C8 C10 H30 112.329
C8 C10 H31 110.981 C8 C10 H32 110.981
C9 C7 H23 110.047 C9 C7 H24 110.047
C10 C8 H25 110.047 C10 C8 H26 110.047
H11 C1 H12 105.456 H13 C2 H14 105.456
H15 C3 H16 105.420 H17 C4 H18 105.420
H19 C5 H20 105.408 H21 C6 H22 105.408
H23 C7 H24 105.526 H25 C8 H26 105.526
H27 C9 H28 107.623 H27 C9 H29 107.623
H28 C9 H29 107.070 H30 C10 H31 107.623
H30 C10 H32 107.623 H31 C10 H32 107.070

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