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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/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0005 0.7724 0.0000   0.6558 -0.4080 0.0000
C2 -0.0005 -0.7724 0.0000   -0.6558 0.4080 0.0000
C3 -1.4248 1.3677 0.0000   0.4074 -1.9326 0.0000
C4 1.4248 -1.3677 0.0000   -0.4074 1.9326 0.0000
C5 -1.4248 2.9122 0.0000   1.7182 -2.7494 0.0000
C6 1.4248 -2.9122 0.0000   -1.7182 2.7494 0.0000
C7 -2.8497 3.5086 0.0000   1.4709 -4.2740 0.0000
C8 2.8497 -3.5086 0.0000   -1.4709 4.2740 0.0000
C9 -2.8340 5.0531 0.0000   2.7900 -5.0775 0.0000
C10 2.8340 -5.0531 0.0000   -2.7900 5.0775 0.0000
H11 0.5422 1.1326 0.8836   1.2480 -0.1388 0.8836
H12 0.5422 1.1326 -0.8836   1.2480 -0.1388 -0.8836
H13 -0.5422 -1.1326 0.8836   -1.2480 0.1388 0.8836
H14 -0.5422 -1.1326 -0.8836   -1.2480 0.1388 -0.8836
H15 -1.9663 1.0070 -0.8836   -0.1851 -2.2014 -0.8836
H16 -1.9663 1.0070 0.8836   -0.1851 -2.2014 0.8836
H17 1.9663 -1.0070 -0.8836   0.1851 2.2014 -0.8836
H18 1.9663 -1.0070 0.8836   0.1851 2.2014 0.8836
H19 -0.8834 3.2734 0.8834   2.3111 -2.4808 0.8834
H20 -0.8834 3.2734 -0.8834   2.3111 -2.4808 -0.8834
H21 0.8834 -3.2734 0.8834   -2.3111 2.4808 0.8834
H22 0.8834 -3.2734 -0.8834   -2.3111 2.4808 -0.8834
H23 -3.3893 3.1459 -0.8826   0.8777 -4.5402 -0.8826
H24 -3.3893 3.1459 0.8826   0.8777 -4.5402 0.8826
H25 3.3893 -3.1459 -0.8826   -0.8777 4.5402 -0.8826
H26 3.3893 -3.1459 0.8826   -0.8777 4.5402 0.8826
H27 -3.8499 5.4588 0.0000   2.5972 -6.1543 0.0000
H28 -2.3136 5.4291 0.8863   3.3844 -4.8346 0.8863
H29 -2.3136 5.4291 -0.8863   3.3844 -4.8346 -0.8863
H30 3.8499 -5.4588 0.0000   -2.5972 6.1543 0.0000
H31 2.3136 -5.4291 0.8863   -3.3844 4.8346 0.8863
H32 2.3136 -5.4291 -0.8863   -3.3844 4.8346 -0.8863
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 1.5447 1.5447 2.5707 2.5711 3.9503 3.9510 5.1424 5.1341 6.4780 1.0972 1.0972 2.1689 2.1689 2.1689 2.1689 2.7949 2.7949 2.7959 2.7959 4.2342 4.2342 4.2312 4.2312 5.2550 5.2550 6.0654 5.2751 5.2751 7.3243 6.6779 6.6779
C2 1.5447 2.5707 1.5447 3.9503 2.5711 5.1424 3.9510 6.4780 5.1341 2.1689 2.1689 1.0972 1.0972 2.7949 2.7949 2.1689 2.1689 4.2342 4.2342 2.7959 2.7959 5.2550 5.2550 4.2312 4.2312 7.3243 6.6779 6.6779 6.0654 5.2751 5.2751
C3 1.5447 2.5707 3.9501 1.5445 5.1419 2.5717 6.4846 3.9456 7.7049 2.1691 2.1691 2.7949 2.7949 1.0973 1.0973 4.2332 4.2332 2.1692 2.1692 5.2582 5.2582 2.7928 2.7928 6.6579 6.6579 4.7558 4.2509 4.2509 8.6270 7.8076 7.8076
C4 2.5707 1.5447 3.9501 5.1419 1.5445 6.4846 2.5717 7.7049 3.9456 2.7949 2.7949 2.1691 2.1691 4.2332 4.2332 1.0973 1.0973 5.2582 5.2582 2.1692 2.1692 6.6579 6.6579 2.7928 2.7928 8.6270 7.8076 7.8076 4.7558 4.2509 4.2509
C5 2.5711 3.9503 1.5445 5.1419 6.4842 1.5446 7.7135 2.5630 9.0324 2.7959 2.7959 4.2333 4.2333 2.1688 2.1688 5.2575 5.2575 1.0973 1.0973 6.6611 6.6611 2.1662 2.1662 7.7881 7.7881 3.5165 2.8125 2.8125 9.8943 9.1837 9.1837
C6 3.9503 2.5711 5.1419 1.5445 6.4842 7.7135 1.5446 9.0324 2.5630 4.2333 4.2333 2.7959 2.7959 5.2575 5.2575 2.1688 2.1688 6.6611 6.6611 1.0973 1.0973 7.7881 7.7881 2.1662 2.1662 9.8943 9.1837 9.1837 3.5165 2.8125 2.8125
C7 3.9510 5.1424 2.5717 6.4846 1.5446 7.7135 9.0401 1.5446 10.2765 4.2345 4.2345 5.2580 5.2580 2.7962 2.7962 6.6607 6.6607 2.1684 2.1684 7.7918 7.7918 1.0962 1.0962 9.1644 9.1644 2.1917 2.1821 2.1821 11.1937 10.3599 10.3599
C8 5.1424 3.9510 6.4846 2.5717 7.7135 1.5446 9.0401 10.2765 1.5446 5.2580 5.2580 4.2345 4.2345 6.6607 6.6607 2.7962 2.7962 7.7918 7.7918 2.1684 2.1684 9.1644 9.1644 1.0962 1.0962 11.1937 10.3599 10.3599 2.1917 2.1821 2.1821
C9 5.1341 6.4780 3.9456 7.7049 2.5630 9.0324 1.5446 10.2765 11.5872 5.2488 5.2488 6.6555 6.6555 4.2313 4.2313 7.7813 7.7813 2.7843 2.7843 9.1614 9.1614 2.1737 2.1737 10.3311 10.3311 1.0939 1.0945 1.0945 12.4569 11.7116 11.7116
C10 6.4780 5.1341 7.7049 3.9456 9.0324 2.5630 10.2765 1.5446 11.5872 6.6555 6.6555 5.2488 5.2488 7.7813 7.7813 4.2313 4.2313 9.1614 9.1614 2.7843 2.7843 10.3311 10.3311 2.1737 2.1737 12.4569 11.7116 11.7116 1.0939 1.0945 1.0945
H11 1.0972 2.1689 2.1691 2.7949 2.7959 4.2333 4.2345 5.2580 5.2488 6.6555 1.7672 2.5113 3.0708 3.0710 2.5116 3.1191 2.5703 2.5721 3.1205 4.4192 4.7594 4.7570 4.4170 5.4342 5.1392 6.2279 5.1590 5.4542 7.4275 6.7966 7.0233
H12 1.0972 2.1689 2.1691 2.7949 2.7959 4.2333 4.2345 5.2580 5.2488 6.6555 1.7672 3.0708 2.5113 2.5116 3.0710 2.5703 3.1191 3.1205 2.5721 4.7594 4.4192 4.4170 4.7570 5.1392 5.4342 6.2279 5.4542 5.1590 7.4275 7.0233 6.7966
H13 2.1689 1.0972 2.7949 2.1691 4.2333 2.7959 5.2580 4.2345 6.6555 5.2488 2.5113 3.0708 1.7672 3.1191 2.5703 3.0710 2.5116 4.4192 4.7594 2.5721 3.1205 5.4342 5.1392 4.7570 4.4170 7.4275 6.7966 7.0233 6.2279 5.1590 5.4542
H14 2.1689 1.0972 2.7949 2.1691 4.2333 2.7959 5.2580 4.2345 6.6555 5.2488 3.0708 2.5113 1.7672 2.5703 3.1191 2.5116 3.0710 4.7594 4.4192 3.1205 2.5721 5.1392 5.4342 4.4170 4.7570 7.4275 7.0233 6.7966 6.2279 5.4542 5.1590
H15 2.1689 2.7949 1.0973 4.2332 2.1688 5.2575 2.7962 6.6607 4.2313 7.7813 3.0710 2.5116 3.1191 2.5703 1.7671 4.4184 4.7586 3.0711 2.5118 5.4374 5.1423 2.5689 3.1175 6.7771 7.0034 4.9140 4.7758 4.4357 8.7416 7.9293 7.7293
H16 2.1689 2.7949 1.0973 4.2332 2.1688 5.2575 2.7962 6.6607 4.2313 7.7813 2.5116 3.0710 2.5703 3.1191 1.7671 4.7586 4.4184 2.5118 3.0711 5.1423 5.4374 3.1175 2.5689 7.0034 6.7771 4.9140 4.4357 4.7758 8.7416 7.7293 7.9293
H17 2.7949 2.1689 4.2332 1.0973 5.2575 2.1688 6.6607 2.7962 7.7813 4.2313 3.1191 2.5703 3.0710 2.5116 4.4184 4.7586 1.7671 5.4374 5.1423 3.0711 2.5118 6.7771 7.0034 2.5689 3.1175 8.7416 7.9293 7.7293 4.9140 4.7758 4.4357
H18 2.7949 2.1689 4.2332 1.0973 5.2575 2.1688 6.6607 2.7962 7.7813 4.2313 2.5703 3.1191 2.5116 3.0710 4.7586 4.4184 1.7671 5.1423 5.4374 2.5118 3.0711 7.0034 6.7771 3.1175 2.5689 8.7416 7.7293 7.9293 4.9140 4.4357 4.7758
H19 2.7959 4.2342 2.1692 5.2582 1.0973 6.6611 2.1684 7.7918 2.7843 9.1614 2.5721 3.1205 4.4192 4.7594 3.0711 2.5118 5.4374 5.1423 1.7668 6.7811 7.0075 3.0683 2.5091 7.9109 7.7112 3.7890 2.5870 3.1344 9.9718 9.2712 9.4386
H20 2.7959 4.2342 2.1692 5.2582 1.0973 6.6611 2.1684 7.7918 2.7843 9.1614 3.1205 2.5721 4.7594 4.4192 2.5118 3.0711 5.1423 5.4374 1.7668 7.0075 6.7811 2.5091 3.0683 7.7112 7.9109 3.7890 3.1344 2.5870 9.9718 9.4386 9.2712
H21 4.2342 2.7959 5.2582 2.1692 6.6611 1.0973 7.7918 2.1684 9.1614 2.7843 4.4192 4.7594 2.5721 3.1205 5.4374 5.1423 3.0711 2.5118 6.7811 7.0075 1.7668 7.9109 7.7112 3.0683 2.5091 9.9718 9.2712 9.4386 3.7890 2.5870 3.1344
H22 4.2342 2.7959 5.2582 2.1692 6.6611 1.0973 7.7918 2.1684 9.1614 2.7843 4.7594 4.4192 3.1205 2.5721 5.1423 5.4374 2.5118 3.0711 7.0075 6.7811 1.7668 7.7112 7.9109 2.5091 3.0683 9.9718 9.4386 9.2712 3.7890 3.1344 2.5870
H23 4.2312 5.2550 2.7928 6.6579 2.1662 7.7881 1.0962 9.1644 2.1737 10.3311 4.7570 4.4170 5.4342 5.1392 2.5689 3.1175 6.7771 7.0034 3.0683 2.5091 7.9109 7.7112 1.7651 9.2485 9.4154 2.5181 3.0821 2.5240 11.2794 10.4490 10.2982
H24 4.2312 5.2550 2.7928 6.6579 2.1662 7.7881 1.0962 9.1644 2.1737 10.3311 4.4170 4.7570 5.1392 5.4342 3.1175 2.5689 7.0034 6.7771 2.5091 3.0683 7.7112 7.9109 1.7651 9.4154 9.2485 2.5181 2.5240 3.0821 11.2794 10.2982 10.4490
H25 5.2550 4.2312 6.6579 2.7928 7.7881 2.1662 9.1644 1.0962 10.3311 2.1737 5.4342 5.1392 4.7570 4.4170 6.7771 7.0034 2.5689 3.1175 7.9109 7.7112 3.0683 2.5091 9.2485 9.4154 1.7651 11.2794 10.4490 10.2982 2.5181 3.0821 2.5240
H26 5.2550 4.2312 6.6579 2.7928 7.7881 2.1662 9.1644 1.0962 10.3311 2.1737 5.1392 5.4342 4.4170 4.7570 7.0034 6.7771 3.1175 2.5689 7.7112 7.9109 2.5091 3.0683 9.4154 9.2485 1.7651 11.2794 10.2982 10.4490 2.5181 2.5240 3.0821
H27 6.0654 7.3243 4.7558 8.6270 3.5165 9.8943 2.1917 11.1937 1.0939 12.4569 6.2279 6.2279 7.4275 7.4275 4.9140 4.9140 8.7416 8.7416 3.7890 3.7890 9.9718 9.9718 2.5181 2.5181 11.2794 11.2794 1.7739 1.7739 13.3597 12.5428 12.5428
H28 5.2751 6.6779 4.2509 7.8076 2.8125 9.1837 2.1821 10.3599 1.0945 11.7116 5.1590 5.4542 6.7966 7.0233 4.7758 4.4357 7.9293 7.7293 2.5870 3.1344 9.2712 9.4386 3.0821 2.5240 10.4490 10.2982 1.7739 1.7726 12.5428 11.8031 11.9355
H29 5.2751 6.6779 4.2509 7.8076 2.8125 9.1837 2.1821 10.3599 1.0945 11.7116 5.4542 5.1590 7.0233 6.7966 4.4357 4.7758 7.7293 7.9293 3.1344 2.5870 9.4386 9.2712 2.5240 3.0821 10.2982 10.4490 1.7739 1.7726 12.5428 11.9355 11.8031
H30 7.3243 6.0654 8.6270 4.7558 9.8943 3.5165 11.1937 2.1917 12.4569 1.0939 7.4275 7.4275 6.2279 6.2279 8.7416 8.7416 4.9140 4.9140 9.9718 9.9718 3.7890 3.7890 11.2794 11.2794 2.5181 2.5181 13.3597 12.5428 12.5428 1.7739 1.7739
H31 6.6779 5.2751 7.8076 4.2509 9.1837 2.8125 10.3599 2.1821 11.7116 1.0945 6.7966 7.0233 5.1590 5.4542 7.9293 7.7293 4.7758 4.4357 9.2712 9.4386 2.5870 3.1344 10.4490 10.2982 3.0821 2.5240 12.5428 11.8031 11.9355 1.7739 1.7726
H32 6.6779 5.2751 7.8076 4.2509 9.1837 2.8125 10.3599 2.1821 11.7116 1.0945 7.0233 6.7966 5.4542 5.1590 7.7293 7.9293 4.4357 4.7758 9.4386 9.2712 3.1344 2.5870 10.2982 10.4490 2.5240 3.0821 12.5428 11.9355 11.8031 1.7739 1.7726
Maximum atom distance is 13.3597Å 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 112.632 C1 C3 C5 112.670
C2 C1 C3 112.632 C2 C4 C6 112.670
C3 C5 C7 112.712 C4 C6 C8 112.712
C5 C7 C9 112.132 C6 C8 C10 112.132
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.187 C1 C2 H14 109.187
C1 C3 H15 109.187 C1 C3 H16 109.187
C2 C1 H11 109.187 C2 C1 H12 109.187
C2 C4 H17 109.187 C2 C4 H18 109.187
C3 C1 H11 109.206 C3 C1 H12 109.206
C3 C5 H19 109.219 C3 C5 H20 109.219
C4 C2 H13 109.206 C4 C2 H14 109.206
C4 C6 H21 109.219 C4 C6 H22 109.219
C5 C3 H15 109.192 C5 C3 H16 109.192
C5 C7 H23 109.045 C5 C7 H24 109.045
C6 C4 H17 109.192 C6 C4 H18 109.192
C6 C8 H25 109.045 C6 C8 H26 109.045
C7 C5 H19 109.151 C7 C5 H20 109.151
C7 C9 H27 111.190 C7 C9 H28 110.389
C7 C9 H29 110.389 C8 C6 H21 109.151
C8 C6 H22 109.151 C8 C10 H30 111.190
C8 C10 H31 110.389 C8 C10 H32 110.389
C9 C7 H23 109.626 C9 C7 H24 109.626
C10 C8 H25 109.626 C10 C8 H26 109.626
H11 C1 H12 107.280 H13 C2 H14 107.280
H15 C3 H16 107.266 H17 C4 H18 107.266
H19 C5 H20 107.239 H21 C6 H22 107.239
H23 C7 H24 107.240 H25 C8 H26 107.240
H27 C9 H28 108.312 H27 C9 H29 108.312
H28 C9 H29 108.157 H30 C10 H31 108.312
H30 C10 H32 108.312 H31 C10 H32 108.157

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