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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

B3PW91/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0021 0.7646 0.0000   0.6471 -0.4073 0.0000
C2 0.0021 -0.7646 0.0000   -0.6471 0.4073 0.0000
C3 -1.4065 1.3696 0.0000   0.4151 -1.9188 0.0000
C4 1.4065 -1.3696 0.0000   -0.4151 1.9188 0.0000
C5 -1.4155 2.8986 0.0000   1.7066 -2.7373 0.0000
C6 1.4155 -2.8986 0.0000   -1.7066 2.7373 0.0000
C7 -2.8208 3.5016 0.0000   1.4724 -4.2485 0.0000
C8 2.8208 -3.5016 0.0000   -1.4724 4.2485 0.0000
C9 -2.8208 5.0286 0.0000   2.7670 -5.0584 0.0000
C10 2.8208 -5.0286 0.0000   -2.7670 5.0584 0.0000
H11 0.5512 1.1296 0.8783   1.2499 -0.1318 0.8783
H12 0.5512 1.1296 -0.8783   1.2499 -0.1318 -0.8783
H13 -0.5512 -1.1296 0.8783   -1.2499 0.1318 0.8783
H14 -0.5512 -1.1296 -0.8783   -1.2499 0.1318 -0.8783
H15 -1.9593 1.0035 -0.8782   -0.1885 -2.1932 -0.8782
H16 -1.9593 1.0035 0.8782   -0.1885 -2.1932 0.8782
H17 1.9593 -1.0035 -0.8782   0.1885 2.1932 -0.8782
H18 1.9593 -1.0035 0.8782   0.1885 2.1932 0.8782
H19 -0.8634 3.2660 0.8782   2.3109 -2.4642 0.8782
H20 -0.8634 3.2660 -0.8782   2.3109 -2.4642 -0.8782
H21 0.8634 -3.2660 0.8782   -2.3109 2.4642 0.8782
H22 0.8634 -3.2660 -0.8782   -2.3109 2.4642 -0.8782
H23 -3.3719 3.1345 -0.8777   0.8690 -4.5210 -0.8777
H24 -3.3719 3.1345 0.8777   0.8690 -4.5210 0.8777
H25 3.3719 -3.1345 -0.8777   -0.8690 4.5210 -0.8777
H26 3.3719 -3.1345 0.8777   -0.8690 4.5210 0.8777
H27 -3.8402 5.4312 0.0000   2.5677 -6.1361 0.0000
H28 -2.3066 5.4248 0.8844   3.3756 -4.8326 0.8844
H29 -2.3066 5.4248 -0.8844   3.3756 -4.8326 -0.8844
H30 3.8402 -5.4312 0.0000   -2.5677 6.1361 0.0000
H31 2.3066 -5.4248 0.8844   -3.3756 4.8326 0.8844
H32 2.3066 -5.4248 -0.8844   -3.3756 4.8326 -0.8844
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 1.5292 1.5292 2.5571 2.5596 3.9279 3.9289 5.1155 5.1115 6.4444 1.1003 1.1003 2.1589 2.1589 2.1585 2.1585 2.7828 2.7828 2.7875 2.7875 4.2150 4.2150 4.2122 4.2122 5.2304 5.2304 6.0422 5.2736 5.2736 7.2905 6.6649 6.6649
C2 1.5292 2.5571 1.5292 3.9279 2.5596 5.1155 3.9289 6.4444 5.1115 2.1589 2.1589 1.1003 1.1003 2.7828 2.7828 2.1585 2.1585 4.2150 4.2150 2.7875 2.7875 5.2304 5.2304 4.2122 4.2122 7.2905 6.6649 6.6649 6.0422 5.2736 5.2736
C3 1.5292 2.5571 3.9263 1.5290 5.1167 2.5584 6.4497 3.9229 7.6686 2.1590 2.1590 2.7836 2.7836 1.1004 1.1004 4.2108 4.2108 2.1593 2.1593 5.2357 5.2357 2.7835 2.7835 6.6250 6.6250 4.7349 4.2470 4.2470 8.5894 7.7931 7.7931
C4 2.5571 1.5292 3.9263 5.1167 1.5290 6.4497 2.5584 7.6686 3.9229 2.7836 2.7836 2.1590 2.1590 4.2108 4.2108 1.1004 1.1004 5.2357 5.2357 2.1593 2.1593 6.6250 6.6250 2.7835 2.7835 8.5894 7.7931 7.7931 4.7349 4.2470 4.2470
C5 2.5596 3.9279 1.5290 5.1167 6.4515 1.5292 7.6751 2.5519 8.9881 2.7872 2.7872 4.2124 4.2124 2.1583 2.1583 5.2332 5.2332 1.1005 1.1005 6.6308 6.6308 2.1572 2.1572 7.7516 7.7516 3.5062 2.8210 2.8210 9.8492 9.1605 9.1605
C6 3.9279 2.5596 5.1167 1.5290 6.4515 7.6751 1.5292 8.9881 2.5519 4.2124 4.2124 2.7872 2.7872 5.2332 5.2332 2.1583 2.1583 6.6308 6.6308 1.1005 1.1005 7.7516 7.7516 2.1572 2.1572 9.8492 9.1605 9.1605 3.5062 2.8210 2.8210
C7 3.9289 5.1155 2.5584 6.4497 1.5292 7.6751 8.9929 1.5271 10.2270 4.2152 4.2152 5.2316 5.2316 2.7846 2.7846 6.6269 6.6269 2.1583 2.1583 7.7553 7.7553 1.0994 1.0994 9.1191 9.1191 2.1824 2.1784 2.1784 11.1429 10.3321 10.3321
C8 5.1155 3.9289 6.4497 2.5584 7.6751 1.5292 8.9929 10.2270 1.5271 5.2316 5.2316 4.2152 4.2152 6.6269 6.6269 2.7846 2.7846 7.7553 7.7553 2.1583 2.1583 9.1191 9.1191 1.0994 1.0994 11.1429 10.3321 10.3321 2.1824 2.1784 2.1784
C9 5.1115 6.4444 3.9229 7.6686 2.5519 8.9881 1.5271 10.2270 11.5315 5.2292 5.2292 6.6216 6.6216 4.2089 4.2089 7.7464 7.7464 2.7766 2.7766 9.1184 9.1184 2.1591 2.1591 10.2838 10.2838 1.0960 1.0970 1.0970 12.4007 11.6768 11.6768
C10 6.4444 5.1115 7.6686 3.9229 8.9881 2.5519 10.2270 1.5271 11.5315 6.6216 6.6216 5.2292 5.2292 7.7464 7.7464 4.2089 4.2089 9.1184 9.1184 2.7766 2.7766 10.2838 10.2838 2.1591 2.1591 12.4007 11.6768 11.6768 1.0960 1.0970 1.0970
H11 1.1003 2.1589 2.1590 2.7836 2.7872 4.2124 4.2152 5.2316 5.2292 6.6216 1.7566 2.5138 3.0667 3.0665 2.5137 3.1012 2.5559 2.5623 3.1066 4.4067 4.7438 4.7428 4.4057 5.4058 5.1126 6.2097 5.1591 5.4519 7.3914 6.7854 7.0106
H12 1.1003 2.1589 2.1590 2.7836 2.7872 4.2124 4.2152 5.2316 5.2292 6.6216 1.7566 3.0667 2.5138 2.5137 3.0665 2.5559 3.1012 3.1066 2.5623 4.7438 4.4067 4.4057 4.7428 5.1126 5.4058 6.2097 5.4519 5.1591 7.3914 7.0106 6.7854
H13 2.1589 1.1003 2.7836 2.1590 4.2124 2.7872 5.2316 4.2152 6.6216 5.2292 2.5138 3.0667 1.7566 3.1012 2.5559 3.0665 2.5137 4.4067 4.7438 2.5623 3.1066 5.4058 5.1126 4.7428 4.4057 7.3914 6.7854 7.0106 6.2097 5.1591 5.4519
H14 2.1589 1.1003 2.7836 2.1590 4.2124 2.7872 5.2316 4.2152 6.6216 5.2292 3.0667 2.5138 1.7566 2.5559 3.1012 2.5137 3.0665 4.7438 4.4067 3.1066 2.5623 5.1126 5.4058 4.4057 4.7428 7.3914 7.0106 6.7854 6.2097 5.4519 5.1591
H15 2.1585 2.7828 1.1004 4.2108 2.1583 5.2332 2.7846 6.6269 4.2089 7.7464 3.0665 2.5137 3.1012 2.5559 1.7563 4.4026 4.7400 3.0667 2.5140 5.4112 5.1182 2.5567 3.1016 6.7487 6.9733 4.8902 4.7723 4.4349 8.7069 7.9137 7.7150
H16 2.1585 2.7828 1.1004 4.2108 2.1583 5.2332 2.7846 6.6269 4.2089 7.7464 2.5137 3.0665 2.5559 3.1012 1.7563 4.7400 4.4026 2.5140 3.0667 5.1182 5.4112 3.1016 2.5567 6.9733 6.7487 4.8902 4.4349 4.7723 8.7069 7.7150 7.9137
H17 2.7828 2.1585 4.2108 1.1004 5.2332 2.1583 6.6269 2.7846 7.7464 4.2089 3.1012 2.5559 3.0665 2.5137 4.4026 4.7400 1.7563 5.4112 5.1182 3.0667 2.5140 6.7487 6.9733 2.5567 3.1016 8.7069 7.9137 7.7150 4.8902 4.7723 4.4349
H18 2.7828 2.1585 4.2108 1.1004 5.2332 2.1583 6.6269 2.7846 7.7464 4.2089 2.5559 3.1012 2.5137 3.0665 4.7400 4.4026 1.7563 5.1182 5.4112 2.5140 3.0667 6.9733 6.7487 3.1016 2.5567 8.7069 7.7150 7.9137 4.8902 4.4349 4.7723
H19 2.7875 4.2150 2.1593 5.2357 1.1005 6.6308 2.1583 7.7553 2.7766 9.1184 2.5623 3.1066 4.4067 4.7438 3.0667 2.5140 5.4112 5.1182 1.7564 6.7564 6.9810 3.0648 2.5119 7.8732 7.6749 3.7842 2.5968 3.1385 9.9266 9.2509 9.4173
H20 2.7875 4.2150 2.1593 5.2357 1.1005 6.6308 2.1583 7.7553 2.7766 9.1184 3.1066 2.5623 4.7438 4.4067 2.5140 3.0667 5.1182 5.4112 1.7564 6.9810 6.7564 2.5119 3.0648 7.6749 7.8732 3.7842 3.1385 2.5968 9.9266 9.4173 9.2509
H21 4.2150 2.7875 5.2357 2.1593 6.6308 1.1005 7.7553 2.1583 9.1184 2.7766 4.4067 4.7438 2.5623 3.1066 5.4112 5.1182 3.0667 2.5140 6.7564 6.9810 1.7564 7.8732 7.6749 3.0648 2.5119 9.9266 9.2509 9.4173 3.7842 2.5968 3.1385
H22 4.2150 2.7875 5.2357 2.1593 6.6308 1.1005 7.7553 2.1583 9.1184 2.7766 4.7438 4.4067 3.1066 2.5623 5.1182 5.4112 2.5140 3.0667 6.9810 6.7564 1.7564 7.6749 7.8732 2.5119 3.0648 9.9266 9.4173 9.2509 3.7842 3.1385 2.5968
H23 4.2122 5.2304 2.7835 6.6250 2.1572 7.7516 1.0994 9.1191 2.1591 10.2838 4.7428 4.4057 5.4058 5.1126 2.5567 3.1016 6.7487 6.9733 3.0648 2.5119 7.8732 7.6749 1.7554 9.2076 9.3734 2.5029 3.0797 2.5259 11.2319 10.4217 10.2717
H24 4.2122 5.2304 2.7835 6.6250 2.1572 7.7516 1.0994 9.1191 2.1591 10.2838 4.4057 4.7428 5.1126 5.4058 3.1016 2.5567 6.9733 6.7487 2.5119 3.0648 7.6749 7.8732 1.7554 9.3734 9.2076 2.5029 2.5259 3.0797 11.2319 10.2717 10.4217
H25 5.2304 4.2122 6.6250 2.7835 7.7516 2.1572 9.1191 1.0994 10.2838 2.1591 5.4058 5.1126 4.7428 4.4057 6.7487 6.9733 2.5567 3.1016 7.8732 7.6749 3.0648 2.5119 9.2076 9.3734 1.7554 11.2319 10.4217 10.2717 2.5029 3.0797 2.5259
H26 5.2304 4.2122 6.6250 2.7835 7.7516 2.1572 9.1191 1.0994 10.2838 2.1591 5.1126 5.4058 4.4057 4.7428 6.9733 6.7487 3.1016 2.5567 7.6749 7.8732 2.5119 3.0648 9.3734 9.2076 1.7554 11.2319 10.2717 10.4217 2.5029 2.5259 3.0797
H27 6.0422 7.2905 4.7349 8.5894 3.5062 9.8492 2.1824 11.1429 1.0960 12.4007 6.2097 6.2097 7.3914 7.3914 4.8902 4.8902 8.7069 8.7069 3.7842 3.7842 9.9266 9.9266 2.5029 2.5029 11.2319 11.2319 1.7703 1.7703 13.3034 12.5067 12.5067
H28 5.2736 6.6649 4.2470 7.7931 2.8210 9.1605 2.1784 10.3321 1.0970 11.6768 5.1591 5.4519 6.7854 7.0106 4.7723 4.4349 7.9137 7.7150 2.5968 3.1385 9.2509 9.4173 3.0797 2.5259 10.4217 10.2717 1.7703 1.7687 12.5067 11.7896 11.9216
H29 5.2736 6.6649 4.2470 7.7931 2.8210 9.1605 2.1784 10.3321 1.0970 11.6768 5.4519 5.1591 7.0106 6.7854 4.4349 4.7723 7.7150 7.9137 3.1385 2.5968 9.4173 9.2509 2.5259 3.0797 10.2717 10.4217 1.7703 1.7687 12.5067 11.9216 11.7896
H30 7.2905 6.0422 8.5894 4.7349 9.8492 3.5062 11.1429 2.1824 12.4007 1.0960 7.3914 7.3914 6.2097 6.2097 8.7069 8.7069 4.8902 4.8902 9.9266 9.9266 3.7842 3.7842 11.2319 11.2319 2.5029 2.5029 13.3034 12.5067 12.5067 1.7703 1.7703
H31 6.6649 5.2736 7.7931 4.2470 9.1605 2.8210 10.3321 2.1784 11.6768 1.0970 6.7854 7.0106 5.1591 5.4519 7.9137 7.7150 4.7723 4.4349 9.2509 9.4173 2.5968 3.1385 10.4217 10.2717 3.0797 2.5259 12.5067 11.7896 11.9216 1.7703 1.7687
H32 6.6649 5.2736 7.7931 4.2470 9.1605 2.8210 10.3321 2.1784 11.6768 1.0970 7.0106 6.7854 5.4519 5.1591 7.7150 7.9137 4.4349 4.7723 9.4173 9.2509 3.1385 2.5968 10.2717 10.4217 2.5259 3.0797 12.5067 11.9216 11.7896 1.7703 1.7687
Maximum atom distance is 13.3034Å 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 113.461 C1 C3 C5 113.643
C2 C1 C3 113.461 C2 C4 C6 113.643
C3 C5 C7 113.559 C4 C6 C8 113.559
C5 C7 C9 113.222 C6 C8 C10 113.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.289 C1 C2 H14 109.289
C1 C3 H15 109.254 C1 C3 H16 109.254
C2 C1 H11 109.289 C2 C1 H12 109.289
C2 C4 H17 109.254 C2 C4 H18 109.254
C3 C1 H11 109.304 C3 C1 H12 109.304
C3 C5 H19 109.325 C3 C5 H20 109.325
C4 C2 H13 109.304 C4 C2 H14 109.304
C4 C6 H21 109.325 C4 C6 H22 109.325
C5 C3 H15 109.255 C5 C3 H16 109.255
C5 C7 H23 109.208 C5 C7 H24 109.208
C6 C4 H17 109.255 C6 C4 H18 109.255
C6 C8 H25 109.208 C6 C8 H26 109.208
C7 C5 H19 109.230 C7 C5 H20 109.230
C7 C9 H27 111.552 C7 C9 H28 111.170
C7 C9 H29 111.170 C8 C6 H21 109.230
C8 C6 H22 109.230 C8 C10 H30 111.552
C8 C10 H31 111.170 C8 C10 H32 111.170
C9 C7 H23 109.502 C9 C7 H24 109.502
C10 C8 H25 109.502 C10 C8 H26 109.502
H11 C1 H12 105.919 H13 C2 H14 105.919
H15 C3 H16 105.889 H17 C4 H18 105.889
H19 C5 H20 105.888 H21 C6 H22 105.888
H23 C7 H24 105.940 H25 C8 H26 105.940
H27 C9 H28 107.654 H27 C9 H29 107.654
H28 C9 H29 107.446 H30 C10 H31 107.654
H30 C10 H32 107.654 H31 C10 H32 107.446

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