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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

mPW1PW91/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0023 0.7620 0.0000   0.6458 -0.4043 0.0000
C2 -0.0023 -0.7620 0.0000   -0.6458 0.4043 0.0000
C3 -1.3940 1.3724 0.0000   0.4177 -1.9110 0.0000
C4 1.3940 -1.3724 0.0000   -0.4177 1.9110 0.0000
C5 -1.3940 2.8961 0.0000   1.7067 -2.7235 0.0000
C6 1.3940 -2.8961 0.0000   -1.7067 2.7235 0.0000
C7 -2.7911 3.5051 0.0000   1.4769 -4.2302 0.0000
C8 2.7911 -3.5051 0.0000   -1.4769 4.2302 0.0000
C9 -2.7810 5.0272 0.0000   2.7699 -5.0334 0.0000
C10 2.7810 -5.0272 0.0000   -2.7699 5.0334 0.0000
H11 0.5568 1.1234 0.8750   1.2473 -0.1280 0.8750
H12 0.5568 1.1234 -0.8750   1.2473 -0.1280 -0.8750
H13 -0.5568 -1.1234 0.8750   -1.2473 0.1280 0.8750
H14 -0.5568 -1.1234 -0.8750   -1.2473 0.1280 -0.8750
H15 -1.9481 1.0099 -0.8749   -0.1845 -2.1866 -0.8749
H16 -1.9481 1.0099 0.8749   -0.1845 -2.1866 0.8749
H17 1.9481 -1.0099 -0.8749   0.1845 2.1866 -0.8749
H18 1.9481 -1.0099 0.8749   0.1845 2.1866 0.8749
H19 -0.8405 3.2599 0.8749   2.3096 -2.4493 0.8749
H20 -0.8405 3.2599 -0.8749   2.3096 -2.4493 -0.8749
H21 0.8405 -3.2599 0.8749   -2.3096 2.4493 0.8749
H22 0.8405 -3.2599 -0.8749   -2.3096 2.4493 -0.8749
H23 -3.3436 3.1420 -0.8744   0.8751 -4.5040 -0.8744
H24 -3.3436 3.1420 0.8744   0.8751 -4.5040 0.8744
H25 3.3436 -3.1420 -0.8744   -0.8751 4.5040 -0.8744
H26 3.3436 -3.1420 0.8744   -0.8751 4.5040 0.8744
H27 -3.7935 5.4376 0.0000   2.5772 -6.1087 0.0000
H28 -2.2665 5.4209 0.8810   3.3773 -4.8080 0.8810
H29 -2.2665 5.4209 -0.8810   3.3773 -4.8080 -0.8810
H30 3.7935 -5.4376 0.0000   -2.5772 6.1087 0.0000
H31 2.2665 -5.4209 0.8810   -3.3773 4.8080 0.8810
H32 2.2665 -5.4209 -0.8810   -3.3773 4.8080 -0.8810
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 1.5239 1.5239 2.5479 2.5503 3.9138 3.9151 5.0975 5.0931 6.4215 1.0972 1.0972 2.1524 2.1524 2.1520 2.1520 2.7733 2.7733 2.7777 2.7777 4.2004 4.2004 4.1982 4.1982 5.2125 5.2125 6.0225 5.2563 5.2563 7.2669 6.6430 6.6430
C2 1.5239 2.5479 1.5239 3.9138 2.5503 5.0975 3.9151 6.4215 5.0931 2.1524 2.1524 1.0972 1.0972 2.7733 2.7733 2.1520 2.1520 4.2004 4.2004 2.7777 2.7777 5.2125 5.2125 4.1982 4.1982 7.2669 6.6430 6.6430 6.0225 5.2563 5.2563
C3 1.5239 2.5479 3.9123 1.5237 5.0982 2.5496 6.4268 3.9092 7.6410 2.1525 2.1525 2.7741 2.7741 1.0972 1.0972 4.1964 4.1964 2.1528 2.1528 5.2169 5.2169 2.7744 2.7744 6.6022 6.6022 4.7206 4.2341 4.2341 8.5607 7.7668 7.7668
C4 2.5479 1.5239 3.9123 5.0982 1.5237 6.4268 2.5496 7.6410 3.9092 2.7741 2.7741 2.1525 2.1525 4.1964 4.1964 1.0972 1.0972 5.2169 5.2169 2.1528 2.1528 6.6022 6.6022 2.7744 2.7744 8.5607 7.7668 7.7668 4.7206 4.2341 4.2341
C5 2.5503 3.9138 1.5237 5.0982 6.4282 1.5241 7.6479 2.5428 8.9560 2.7773 2.7773 4.1980 4.1980 2.1518 2.1518 5.2146 5.2146 1.0974 1.0974 6.6072 6.6072 2.1509 2.1509 7.7245 7.7245 3.4953 2.8128 2.8128 9.8163 9.1294 9.1294
C6 3.9138 2.5503 5.0982 1.5237 6.4282 7.6479 1.5241 8.9560 2.5428 4.1980 4.1980 2.7773 2.7773 5.2146 5.2146 2.1518 2.1518 6.6072 6.6072 1.0974 1.0974 7.7245 7.7245 2.1509 2.1509 9.8163 9.1294 9.1294 3.4953 2.8128 2.8128
C7 3.9151 5.0975 2.5496 6.4268 1.5241 7.6479 8.9612 1.5222 10.1906 4.2008 4.2008 5.2135 5.2135 2.7753 2.7753 6.6038 6.6038 2.1518 2.1518 7.7278 7.7278 1.0962 1.0962 9.0875 9.0875 2.1770 2.1729 2.1729 11.1054 10.2970 10.2970
C8 5.0975 3.9151 6.4268 2.5496 7.6479 1.5241 8.9612 10.1906 1.5222 5.2135 5.2135 4.2008 4.2008 6.6038 6.6038 2.7753 2.7753 7.7278 7.7278 2.1518 2.1518 9.0875 9.0875 1.0962 1.0962 11.1054 10.2970 10.2970 2.1770 2.1729 2.1729
C9 5.0931 6.4215 3.9092 7.6410 2.5428 8.9560 1.5222 10.1906 11.4904 5.2102 5.2102 6.5987 6.5987 4.1950 4.1950 7.7186 7.7186 2.7667 2.7667 9.0861 9.0861 2.1529 2.1529 10.2476 10.2476 1.0925 1.0936 1.0936 12.3587 11.6369 11.6369
C10 6.4215 5.0931 7.6410 3.9092 8.9560 2.5428 10.1906 1.5222 11.4904 6.5987 6.5987 5.2102 5.2102 7.7186 7.7186 4.1950 4.1950 9.0861 9.0861 2.7667 2.7667 10.2476 10.2476 2.1529 2.1529 12.3587 11.6369 11.6369 1.0925 1.0936 1.0936
H11 1.0972 2.1524 2.1525 2.7741 2.7773 4.1980 4.2008 5.2135 5.2102 6.5987 1.7500 2.5077 3.0580 3.0578 2.5075 3.0901 2.5469 2.5528 3.0950 4.3925 4.7283 4.7274 4.3918 5.3871 5.0951 6.1890 5.1419 5.4335 7.3681 6.7639 6.9882
H12 1.0972 2.1524 2.1525 2.7741 2.7773 4.1980 4.2008 5.2135 5.2102 6.5987 1.7500 3.0580 2.5077 2.5075 3.0578 2.5469 3.0901 3.0950 2.5528 4.7283 4.3925 4.3918 4.7274 5.0951 5.3871 6.1890 5.4335 5.1419 7.3681 6.9882 6.7639
H13 2.1524 1.0972 2.7741 2.1525 4.1980 2.7773 5.2135 4.2008 6.5987 5.2102 2.5077 3.0580 1.7500 3.0901 2.5469 3.0578 2.5075 4.3925 4.7283 2.5528 3.0950 5.3871 5.0951 4.7274 4.3918 7.3681 6.7639 6.9882 6.1890 5.1419 5.4335
H14 2.1524 1.0972 2.7741 2.1525 4.1980 2.7773 5.2135 4.2008 6.5987 5.2102 3.0580 2.5077 1.7500 2.5469 3.0901 2.5075 3.0578 4.7283 4.3925 3.0950 2.5528 5.0951 5.3871 4.3918 4.7274 7.3681 6.9882 6.7639 6.1890 5.4335 5.1419
H15 2.1520 2.7733 1.0972 4.1964 2.1518 5.2146 2.7753 6.6038 4.1950 7.7186 3.0578 2.5075 3.0901 2.5469 1.7498 4.3887 4.7246 3.0580 2.5079 5.3916 5.0998 2.5482 3.0908 6.7261 6.9499 4.8760 4.7583 4.4225 8.6777 7.8867 7.6888
H16 2.1520 2.7733 1.0972 4.1964 2.1518 5.2146 2.7753 6.6038 4.1950 7.7186 2.5075 3.0578 2.5469 3.0901 1.7498 4.7246 4.3887 2.5079 3.0580 5.0998 5.3916 3.0908 2.5482 6.9499 6.7261 4.8760 4.4225 4.7583 8.6777 7.6888 7.8867
H17 2.7733 2.1520 4.1964 1.0972 5.2146 2.1518 6.6038 2.7753 7.7186 4.1950 3.0901 2.5469 3.0578 2.5075 4.3887 4.7246 1.7498 5.3916 5.0998 3.0580 2.5079 6.7261 6.9499 2.5482 3.0908 8.6777 7.8867 7.6888 4.8760 4.7583 4.4225
H18 2.7733 2.1520 4.1964 1.0972 5.2146 2.1518 6.6038 2.7753 7.7186 4.1950 2.5469 3.0901 2.5075 3.0578 4.7246 4.3887 1.7498 5.0998 5.3916 2.5079 3.0580 6.9499 6.7261 3.0908 2.5482 8.6777 7.6888 7.8867 4.8760 4.4225 4.7583
H19 2.7777 4.2004 2.1528 5.2169 1.0974 6.6072 2.1518 7.7278 2.7667 9.0861 2.5528 3.0950 4.3925 4.7283 3.0580 2.5079 5.3916 5.0998 1.7498 6.7330 6.9567 3.0561 2.5059 7.8455 7.6480 3.7720 2.5891 3.1284 9.8938 9.2200 9.3858
H20 2.7777 4.2004 2.1528 5.2169 1.0974 6.6072 2.1518 7.7278 2.7667 9.0861 3.0950 2.5528 4.7283 4.3925 2.5079 3.0580 5.0998 5.3916 1.7498 6.9567 6.7330 2.5059 3.0561 7.6480 7.8455 3.7720 3.1284 2.5891 9.8938 9.3858 9.2200
H21 4.2004 2.7777 5.2169 2.1528 6.6072 1.0974 7.7278 2.1518 9.0861 2.7667 4.3925 4.7283 2.5528 3.0950 5.3916 5.0998 3.0580 2.5079 6.7330 6.9567 1.7498 7.8455 7.6480 3.0561 2.5059 9.8938 9.2200 9.3858 3.7720 2.5891 3.1284
H22 4.2004 2.7777 5.2169 2.1528 6.6072 1.0974 7.7278 2.1518 9.0861 2.7667 4.7283 4.3925 3.0950 2.5528 5.0998 5.3916 2.5079 3.0580 6.9567 6.7330 1.7498 7.6480 7.8455 2.5059 3.0561 9.8938 9.3858 9.2200 3.7720 3.1284 2.5891
H23 4.1982 5.2125 2.7744 6.6022 2.1509 7.7245 1.0962 9.0875 2.1529 10.2476 4.7274 4.3918 5.3871 5.0951 2.5482 3.0908 6.7261 6.9499 3.0561 2.5059 7.8455 7.6480 1.7487 9.1765 9.3416 2.4974 3.0716 2.5206 11.1943 10.3864 10.2370
H24 4.1982 5.2125 2.7744 6.6022 2.1509 7.7245 1.0962 9.0875 2.1529 10.2476 4.3918 4.7274 5.0951 5.3871 3.0908 2.5482 6.9499 6.7261 2.5059 3.0561 7.6480 7.8455 1.7487 9.3416 9.1765 2.4974 2.5206 3.0716 11.1943 10.2370 10.3864
H25 5.2125 4.1982 6.6022 2.7744 7.7245 2.1509 9.0875 1.0962 10.2476 2.1529 5.3871 5.0951 4.7274 4.3918 6.7261 6.9499 2.5482 3.0908 7.8455 7.6480 3.0561 2.5059 9.1765 9.3416 1.7487 11.1943 10.3864 10.2370 2.4974 3.0716 2.5206
H26 5.2125 4.1982 6.6022 2.7744 7.7245 2.1509 9.0875 1.0962 10.2476 2.1529 5.0951 5.3871 4.3918 4.7274 6.9499 6.7261 3.0908 2.5482 7.6480 7.8455 2.5059 3.0561 9.3416 9.1765 1.7487 11.1943 10.2370 10.3864 2.4974 2.5206 3.0716
H27 6.0225 7.2669 4.7206 8.5607 3.4953 9.8163 2.1770 11.1054 1.0925 12.3587 6.1890 6.1890 7.3681 7.3681 4.8760 4.8760 8.6777 8.6777 3.7720 3.7720 9.8938 9.8938 2.4974 2.4974 11.1943 11.1943 1.7630 1.7630 13.2602 12.4662 12.4662
H28 5.2563 6.6430 4.2341 7.7668 2.8128 9.1294 2.1729 10.2970 1.0936 11.6369 5.1419 5.4335 6.7639 6.9882 4.7583 4.4225 7.8867 7.6888 2.5891 3.1284 9.2200 9.3858 3.0716 2.5206 10.3864 10.2370 1.7630 1.7621 12.4662 11.7512 11.8826
H29 5.2563 6.6430 4.2341 7.7668 2.8128 9.1294 2.1729 10.2970 1.0936 11.6369 5.4335 5.1419 6.9882 6.7639 4.4225 4.7583 7.6888 7.8867 3.1284 2.5891 9.3858 9.2200 2.5206 3.0716 10.2370 10.3864 1.7630 1.7621 12.4662 11.8826 11.7512
H30 7.2669 6.0225 8.5607 4.7206 9.8163 3.4953 11.1054 2.1770 12.3587 1.0925 7.3681 7.3681 6.1890 6.1890 8.6777 8.6777 4.8760 4.8760 9.8938 9.8938 3.7720 3.7720 11.1943 11.1943 2.4974 2.4974 13.2602 12.4662 12.4662 1.7630 1.7630
H31 6.6430 5.2563 7.7668 4.2341 9.1294 2.8128 10.2970 2.1729 11.6369 1.0936 6.7639 6.9882 5.1419 5.4335 7.8867 7.6888 4.7583 4.4225 9.2200 9.3858 2.5891 3.1284 10.3864 10.2370 3.0716 2.5206 12.4662 11.7512 11.8826 1.7630 1.7621
H32 6.6430 5.2563 7.7668 4.2341 9.1294 2.8128 10.2970 2.1729 11.6369 1.0936 6.9882 6.7639 5.4335 5.1419 7.6888 7.8867 4.4225 4.7583 9.3858 9.2200 3.1284 2.5891 10.2370 10.3864 2.5206 3.0716 12.4662 11.8826 11.7512 1.7630 1.7621
Maximum atom distance is 13.2602Å 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 113.440 C1 C3 C5 113.614
C2 C1 C3 113.440 C2 C4 C6 113.614
C3 C5 C7 113.554 C4 C6 C8 113.554
C5 C7 C9 113.176 C6 C8 C10 113.176
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.329 C1 C2 H14 109.329
C1 C3 H15 109.296 C1 C3 H16 109.296
C2 C1 H11 109.329 C2 C1 H12 109.329
C2 C4 H17 109.296 C2 C4 H18 109.296
C3 C1 H11 109.337 C3 C1 H12 109.337
C3 C5 H19 109.363 C3 C5 H20 109.363
C4 C2 H13 109.337 C4 C2 H14 109.337
C4 C6 H21 109.363 C4 C6 H22 109.363
C5 C3 H15 109.290 C5 C3 H16 109.290
C5 C7 H23 109.251 C5 C7 H24 109.251
C6 C4 H17 109.290 C6 C4 H18 109.290
C6 C8 H25 109.251 C6 C8 H26 109.251
C7 C5 H19 109.260 C7 C5 H20 109.260
C7 C9 H27 111.688 C7 C9 H28 111.286
C7 C9 H29 111.286 C8 C6 H21 109.260
C8 C6 H22 109.260 C8 C10 H30 111.688
C8 C10 H31 111.286 C8 C10 H32 111.286
C9 C7 H23 109.546 C9 C7 H24 109.546
C10 C8 H25 109.546 C10 C8 H26 109.546
H11 C1 H12 105.785 H13 C2 H14 105.785
H15 C3 H16 105.757 H17 C4 H18 105.757
H19 C5 H20 105.746 H21 C6 H22 105.746
H23 C7 H24 105.806 H25 C8 H26 105.806
H27 C9 H28 107.508 H27 C9 H29 107.508
H28 C9 H29 107.344 H30 C10 H31 107.508
H30 C10 H32 107.508 H31 C10 H32 107.344

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