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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

B2PLYP=FULL/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0012 0.7652 0.0000   0.6492 -0.4051 0.0000
C2 -0.0012 -0.7652 0.0000   -0.6492 0.4051 0.0000
C3 -1.4029 1.3742 0.0000   0.4201 -1.9184 0.0000
C4 1.4029 -1.3742 0.0000   -0.4201 1.9184 0.0000
C5 -1.4029 2.9045 0.0000   1.7171 -2.7305 0.0000
C6 1.4029 -2.9045 0.0000   -1.7171 2.7305 0.0000
C7 -2.8069 3.5130 0.0000   1.4876 -4.2434 0.0000
C8 2.8069 -3.5130 0.0000   -1.4876 4.2434 0.0000
C9 -2.7963 5.0419 0.0000   2.7891 -5.0459 0.0000
C10 2.7963 -5.0419 0.0000   -2.7891 5.0459 0.0000
H11 0.5530 1.1267 0.8777   1.2484 -0.1293 0.8777
H12 0.5530 1.1267 -0.8777   1.2484 -0.1293 -0.8777
H13 -0.5530 -1.1267 0.8777   -1.2484 0.1293 0.8777
H14 -0.5530 -1.1267 -0.8777   -1.2484 0.1293 -0.8777
H15 -1.9545 1.0122 -0.8777   -0.1794 -2.1938 -0.8777
H16 -1.9545 1.0122 0.8777   -0.1794 -2.1938 0.8777
H17 1.9545 -1.0122 -0.8777   0.1794 2.1938 -0.8777
H18 1.9545 -1.0122 0.8777   0.1794 2.1938 0.8777
H19 -0.8517 3.2674 0.8777   2.3172 -2.4560 0.8777
H20 -0.8517 3.2674 -0.8777   2.3172 -2.4560 -0.8777
H21 0.8517 -3.2674 0.8777   -2.3172 2.4560 0.8777
H22 0.8517 -3.2674 -0.8777   -2.3172 2.4560 -0.8777
H23 -3.3570 3.1504 -0.8771   0.8884 -4.5172 -0.8771
H24 -3.3570 3.1504 0.8771   0.8884 -4.5172 0.8771
H25 3.3570 -3.1504 -0.8771   -0.8884 4.5172 -0.8771
H26 3.3570 -3.1504 0.8771   -0.8884 4.5172 0.8771
H27 -3.8113 5.4496 0.0000   2.5959 -6.1225 0.0000
H28 -2.2799 5.4307 0.8833   3.3927 -4.8145 0.8833
H29 -2.2799 5.4307 -0.8833   3.3927 -4.8145 -0.8833
H30 3.8113 -5.4496 0.0000   -2.5959 6.1225 0.0000
H31 2.2799 -5.4307 0.8833   -3.3927 4.8145 0.8833
H32 2.2799 -5.4307 -0.8833   -3.3927 4.8145 -0.8833
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 1.5305 1.5305 2.5578 2.5589 3.9283 3.9288 5.1162 5.1103 6.4448 1.0980 1.0980 2.1580 2.1580 2.1578 2.1578 2.7830 2.7830 2.7854 2.7854 4.2138 4.2138 4.2114 4.2114 5.2310 5.2310 6.0397 5.2678 5.2678 7.2898 6.6605 6.6605
C2 1.5305 2.5578 1.5305 3.9283 2.5589 5.1162 3.9288 6.4448 5.1103 2.1580 2.1580 1.0980 1.0980 2.7830 2.7830 2.1578 2.1578 4.2138 4.2138 2.7854 2.7854 5.2310 5.2310 4.2114 4.2114 7.2898 6.6605 6.6605 6.0397 5.2678 5.2678
C3 1.5305 2.5578 3.9277 1.5302 5.1166 2.5584 6.4504 3.9234 7.6681 2.1581 2.1581 2.7834 2.7834 1.0980 1.0980 4.2116 4.2116 2.1583 2.1583 5.2343 5.2343 2.7826 2.7826 6.6256 6.6256 4.7338 4.2431 4.2431 8.5879 7.7878 7.7878
C4 2.5578 1.5305 3.9277 5.1166 1.5302 6.4504 2.5584 7.6681 3.9234 2.7834 2.7834 2.1581 2.1581 4.2116 4.2116 1.0980 1.0980 5.2343 5.2343 2.1583 2.1583 6.6256 6.6256 2.7826 2.7826 8.5879 7.7878 7.7878 4.7338 4.2431 4.2431
C5 2.5589 3.9283 1.5302 5.1166 6.4511 1.5302 7.6750 2.5515 8.9876 2.7850 2.7850 4.2123 4.2123 2.1576 2.1576 5.2329 5.2329 1.0981 1.0981 6.6291 6.6291 2.1560 2.1560 7.7516 7.7516 3.5040 2.8162 2.8162 9.8477 9.1552 9.1552
C6 3.9283 2.5589 5.1166 1.5302 6.4511 7.6750 1.5302 8.9876 2.5515 4.2123 4.2123 2.7850 2.7850 5.2329 5.2329 2.1576 2.1576 6.6291 6.6291 1.0981 1.0981 7.7516 7.7516 2.1560 2.1560 9.8477 9.1552 9.1552 3.5040 2.8162 2.8162
C7 3.9288 5.1162 2.5584 6.4504 1.5302 7.6750 8.9933 1.5289 10.2265 4.2135 4.2135 5.2323 5.2323 2.7840 2.7840 6.6272 6.6272 2.1572 2.1572 7.7543 7.7543 1.0970 1.0970 9.1194 9.1194 2.1816 2.1762 2.1762 11.1413 10.3269 10.3269
C8 5.1162 3.9288 6.4504 2.5584 7.6750 1.5302 8.9933 10.2265 1.5289 5.2323 5.2323 4.2135 4.2135 6.6272 6.6272 2.7840 2.7840 7.7543 7.7543 2.1572 2.1572 9.1194 9.1194 1.0970 1.0970 11.1413 10.3269 10.3269 2.1816 2.1762 2.1762
C9 5.1103 6.4448 3.9234 7.6681 2.5515 8.9876 1.5289 10.2265 11.5308 5.2265 5.2265 6.6222 6.6222 4.2091 4.2091 7.7455 7.7455 2.7750 2.7750 9.1171 9.1171 2.1590 2.1590 10.2833 10.2833 1.0938 1.0946 1.0946 12.3988 11.6714 11.6714
C10 6.4448 5.1103 7.6681 3.9234 8.9876 2.5515 10.2265 1.5289 11.5308 6.6222 6.6222 5.2265 5.2265 7.7455 7.7455 4.2091 4.2091 9.1171 9.1171 2.7750 2.7750 10.2833 10.2833 2.1590 2.1590 12.3988 11.6714 11.6714 1.0938 1.0946 1.0946
H11 1.0980 2.1580 2.1581 2.7834 2.7850 4.2123 4.2135 5.2323 5.2265 6.6222 1.7555 2.5102 3.0631 3.0630 2.5101 3.1017 2.5572 2.5604 3.1044 4.4042 4.7412 4.7395 4.4027 5.4070 5.1143 6.2052 5.1526 5.4452 7.3915 6.7810 7.0059
H12 1.0980 2.1580 2.1581 2.7834 2.7850 4.2123 4.2135 5.2323 5.2265 6.6222 1.7555 3.0631 2.5102 2.5101 3.0630 2.5572 3.1017 3.1044 2.5604 4.7412 4.4042 4.4027 4.7395 5.1143 5.4070 6.2052 5.4452 5.1526 7.3915 7.0059 6.7810
H13 2.1580 1.0980 2.7834 2.1581 4.2123 2.7850 5.2323 4.2135 6.6222 5.2265 2.5102 3.0631 1.7555 3.1017 2.5572 3.0630 2.5101 4.4042 4.7412 2.5604 3.1044 5.4070 5.1143 4.7395 4.4027 7.3915 6.7810 7.0059 6.2052 5.1526 5.4452
H14 2.1580 1.0980 2.7834 2.1581 4.2123 2.7850 5.2323 4.2135 6.6222 5.2265 3.0631 2.5102 1.7555 2.5572 3.1017 2.5101 3.0630 4.7412 4.4042 3.1044 2.5604 5.1143 5.4070 4.4027 4.7395 7.3915 7.0059 6.7810 6.2052 5.4452 5.1526
H15 2.1578 2.7830 1.0980 4.2116 2.1576 5.2329 2.7840 6.6272 4.2091 7.7455 3.0630 2.5101 3.1017 2.5572 1.7554 4.4022 4.7392 3.0632 2.5104 5.4103 5.1176 2.5571 3.1013 6.7483 6.9727 4.8896 4.7676 4.4304 8.7046 7.9084 7.7098
H16 2.1578 2.7830 1.0980 4.2116 2.1576 5.2329 2.7840 6.6272 4.2091 7.7455 2.5101 3.0630 2.5572 3.1017 1.7554 4.7392 4.4022 2.5104 3.0632 5.1176 5.4103 3.1013 2.5571 6.9727 6.7483 4.8896 4.4304 4.7676 8.7046 7.7098 7.9084
H17 2.7830 2.1578 4.2116 1.0980 5.2329 2.1576 6.6272 2.7840 7.7455 4.2091 3.1017 2.5572 3.0630 2.5101 4.4022 4.7392 1.7554 5.4103 5.1176 3.0632 2.5104 6.7483 6.9727 2.5571 3.1013 8.7046 7.9084 7.7098 4.8896 4.7676 4.4304
H18 2.7830 2.1578 4.2116 1.0980 5.2329 2.1576 6.6272 2.7840 7.7455 4.2091 2.5572 3.1017 2.5101 3.0630 4.7392 4.4022 1.7554 5.1176 5.4103 2.5104 3.0632 6.9727 6.7483 3.1013 2.5571 8.7046 7.7098 7.9084 4.8896 4.4304 4.7676
H19 2.7854 4.2138 2.1583 5.2343 1.0981 6.6291 2.1572 7.7543 2.7750 9.1171 2.5604 3.1044 4.4042 4.7412 3.0632 2.5104 5.4103 5.1176 1.7554 6.7531 6.9776 3.0610 2.5081 7.8728 7.6747 3.7804 2.5922 3.1338 9.9247 9.2447 9.4109
H20 2.7854 4.2138 2.1583 5.2343 1.0981 6.6291 2.1572 7.7543 2.7750 9.1171 3.1044 2.5604 4.7412 4.4042 2.5104 3.0632 5.1176 5.4103 1.7554 6.9776 6.7531 2.5081 3.0610 7.6747 7.8728 3.7804 3.1338 2.5922 9.9247 9.4109 9.2447
H21 4.2138 2.7854 5.2343 2.1583 6.6291 1.0981 7.7543 2.1572 9.1171 2.7750 4.4042 4.7412 2.5604 3.1044 5.4103 5.1176 3.0632 2.5104 6.7531 6.9776 1.7554 7.8728 7.6747 3.0610 2.5081 9.9247 9.2447 9.4109 3.7804 2.5922 3.1338
H22 4.2138 2.7854 5.2343 2.1583 6.6291 1.0981 7.7543 2.1572 9.1171 2.7750 4.7412 4.4042 3.1044 2.5604 5.1176 5.4103 2.5104 3.0632 6.9776 6.7531 1.7554 7.6747 7.8728 2.5081 3.0610 9.9247 9.4109 9.2447 3.7804 3.1338 2.5922
H23 4.2114 5.2310 2.7826 6.6256 2.1560 7.7516 1.0970 9.1194 2.1590 10.2833 4.7395 4.4027 5.4070 5.1143 2.5571 3.1013 6.7483 6.9727 3.0610 2.5081 7.8728 7.6747 1.7542 9.2075 9.3731 2.5024 3.0756 2.5219 11.2300 10.4167 10.2669
H24 4.2114 5.2310 2.7826 6.6256 2.1560 7.7516 1.0970 9.1194 2.1590 10.2833 4.4027 4.7395 5.1143 5.4070 3.1013 2.5571 6.9727 6.7483 2.5081 3.0610 7.6747 7.8728 1.7542 9.3731 9.2075 2.5024 2.5219 3.0756 11.2300 10.2669 10.4167
H25 5.2310 4.2114 6.6256 2.7826 7.7516 2.1560 9.1194 1.0970 10.2833 2.1590 5.4070 5.1143 4.7395 4.4027 6.7483 6.9727 2.5571 3.1013 7.8728 7.6747 3.0610 2.5081 9.2075 9.3731 1.7542 11.2300 10.4167 10.2669 2.5024 3.0756 2.5219
H26 5.2310 4.2114 6.6256 2.7826 7.7516 2.1560 9.1194 1.0970 10.2833 2.1590 5.1143 5.4070 4.4027 4.7395 6.9727 6.7483 3.1013 2.5571 7.6747 7.8728 2.5081 3.0610 9.3731 9.2075 1.7542 11.2300 10.2669 10.4167 2.5024 2.5219 3.0756
H27 6.0397 7.2898 4.7338 8.5879 3.5040 9.8477 2.1816 11.1413 1.0938 12.3988 6.2052 6.2052 7.3915 7.3915 4.8896 4.8896 8.7046 8.7046 3.7804 3.7804 9.9247 9.9247 2.5024 2.5024 11.2300 11.2300 1.7680 1.7680 13.3002 12.5005 12.5005
H28 5.2678 6.6605 4.2431 7.7878 2.8162 9.1552 2.1762 10.3269 1.0946 11.6714 5.1526 5.4452 6.7810 7.0059 4.7676 4.4304 7.9084 7.7098 2.5922 3.1338 9.2447 9.4109 3.0756 2.5219 10.4167 10.2669 1.7680 1.7666 12.5005 11.7797 11.9114
H29 5.2678 6.6605 4.2431 7.7878 2.8162 9.1552 2.1762 10.3269 1.0946 11.6714 5.4452 5.1526 7.0059 6.7810 4.4304 4.7676 7.7098 7.9084 3.1338 2.5922 9.4109 9.2447 2.5219 3.0756 10.2669 10.4167 1.7680 1.7666 12.5005 11.9114 11.7797
H30 7.2898 6.0397 8.5879 4.7338 9.8477 3.5040 11.1413 2.1816 12.3988 1.0938 7.3915 7.3915 6.2052 6.2052 8.7046 8.7046 4.8896 4.8896 9.9247 9.9247 3.7804 3.7804 11.2300 11.2300 2.5024 2.5024 13.3002 12.5005 12.5005 1.7680 1.7680
H31 6.6605 5.2678 7.7878 4.2431 9.1552 2.8162 10.3269 2.1762 11.6714 1.0946 6.7810 7.0059 5.1526 5.4452 7.9084 7.7098 4.7676 4.4304 9.2447 9.4109 2.5922 3.1338 10.4167 10.2669 3.0756 2.5219 12.5005 11.7797 11.9114 1.7680 1.7666
H32 6.6605 5.2678 7.7878 4.2431 9.1552 2.8162 10.3269 2.1762 11.6714 1.0946 7.0059 6.7810 5.4452 5.1526 7.7098 7.9084 4.4304 4.7676 9.4109 9.2447 3.1338 2.5922 10.2669 10.4167 2.5219 3.0756 12.5005 11.9114 11.7797 1.7680 1.7666
Maximum atom distance is 13.3002Å 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 113.358 C1 C3 C5 113.447
C2 C1 C3 113.358 C2 C4 C6 113.447
C3 C5 C7 113.432 C4 C6 C8 113.432
C5 C7 C9 113.034 C6 C8 C10 113.034
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.268 C1 C2 H14 109.268
C1 C3 H15 109.252 C1 C3 H16 109.252
C2 C1 H11 109.268 C2 C1 H12 109.268
C2 C4 H17 109.252 C2 C4 H18 109.252
C3 C1 H11 109.274 C3 C1 H12 109.274
C3 C5 H19 109.298 C3 C5 H20 109.298
C4 C2 H13 109.274 C4 C2 H14 109.274
C4 C6 H21 109.298 C4 C6 H22 109.298
C5 C3 H15 109.249 C5 C3 H16 109.249
C5 C7 H23 109.188 C5 C7 H24 109.188
C6 C4 H17 109.249 C6 C4 H18 109.249
C6 C8 H25 109.188 C6 C8 H26 109.188
C7 C5 H19 109.216 C7 C5 H20 109.216
C7 C9 H27 111.485 C7 C9 H28 111.008
C7 C9 H29 111.008 C8 C6 H21 109.216
C8 C6 H22 109.216 C8 C10 H30 111.485
C8 C10 H31 111.008 C8 C10 H32 111.008
C9 C7 H23 109.513 C9 C7 H24 109.513
C10 C8 H25 109.513 C10 C8 H26 109.513
H11 C1 H12 106.146 H13 C2 H14 106.146
H15 C3 H16 106.133 H17 C4 H18 106.133
H19 C5 H20 106.121 H21 C6 H22 106.121
H23 C7 H24 106.173 H25 C8 H26 106.173
H27 C9 H28 107.783 H27 C9 H29 107.783
H28 C9 H29 107.602 H30 C10 H31 107.783
H30 C10 H32 107.783 H31 C10 H32 107.602

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