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Geometry for C7H16 (2-methylhexane) 1A C1

1910171554
InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 INChIKey=GXDHCNNESPLIKD-UHFFFAOYSA-N

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8458 -0.9106 -0.0428   2.8480 -0.9038 0.0377
C2 -1.6559 0.0312 -0.3570   1.6567 0.0358 0.3529
C3 -0.3348 -0.5720 0.1939   0.3357 -0.5715 -0.1937
C4 0.9526 0.1932 -0.2029   -0.9525 0.1913 0.2048
C5 2.2441 -0.5226 0.2655   -2.2434 -0.5284 -0.2591
C6 3.5283 0.2494 -0.1249   -3.5286 0.2413 0.1329
C7 -1.9348 1.4450 0.2140   1.9308 1.4492 -0.2213
H8 -3.7928 -0.5121 -0.4485   3.7950 -0.5023 0.4403
H9 -2.6890 -1.9161 -0.4733   2.6947 -1.9088 0.4704
H10 -2.9734 -1.0295 1.0491   2.9733 -1.0244 -1.0543
H11 -1.5621 0.1145 -1.4570   1.5653 0.1209 1.4530
H12 -0.4001 -0.6352 1.2979   0.3985 -0.6366 -1.2977
H13 -0.2465 -1.6142 -0.1706   0.2507 -1.6133 0.1730
H14 0.9827 0.3165 -1.3032   -0.9803 0.3166 1.3050
H15 0.9355 1.2129 0.2246   -0.9389 1.2102 -0.2246
H16 2.2116 -0.6552 1.3634   -2.2133 -0.6630 -1.3569
H17 2.2774 -1.5392 -0.1702   -2.2734 -1.5443 0.1786
H18 4.4373 -0.2761 0.2178   -4.4371 -0.2870 -0.2066
H19 3.6006 0.3693 -1.2214   -3.5985 0.3631 1.2293
H20 3.5340 1.2604 0.3220   -3.5378 1.2514 -0.3159
H21 -2.0080 1.4131 1.3174   2.0015 1.4154 -1.3248
H22 -1.1403 2.1635 -0.0504   1.1353 2.1663 0.0437
H23 -2.8890 1.8464 -0.1724   2.8850 1.8535 0.1620
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23
C1 1.5497 2.5447 3.9587 5.1139 6.4793 2.5386 1.1046 1.1049 1.1057 2.1676 2.8026 2.6958 4.2132 4.3450 5.2555 5.1632 7.3153 6.6770 6.7489 2.8198 3.5155 2.7604
C2 1.5497 1.5532 2.6180 3.9880 5.1940 1.5500 2.2068 2.2074 2.1995 1.1071 2.1816 2.1745 2.8176 2.9069 4.2882 4.2393 6.1279 5.3378 5.3765 2.1993 2.2151 2.2021
C3 2.5447 1.5532 1.5493 2.5803 3.9623 2.5746 3.5176 2.7918 2.8112 2.1686 1.1077 1.1077 2.1833 2.1910 2.8034 2.8093 4.7813 4.2868 4.2827 2.8288 2.8621 3.5364
C4 3.9587 2.6180 1.5493 1.5491 2.5776 3.1745 4.8037 4.2170 4.2983 2.8111 2.1837 2.1692 1.1076 1.1058 2.1814 2.1812 3.5412 2.8426 2.8423 3.5446 2.8784 4.1823
C5 5.1139 3.9880 2.5803 1.5491 1.5485 4.6192 6.0789 5.1791 5.3002 4.2260 2.8408 2.7540 2.1809 2.1739 1.1064 1.1065 2.2075 2.2015 2.2014 4.7889 4.3323 5.6703
C6 6.4793 5.1940 3.9623 2.5776 1.5485 5.6027 7.3677 6.5929 6.7295 5.2635 4.2708 4.2100 2.8059 2.7880 2.1834 2.1831 1.1044 1.1054 1.1054 5.8383 5.0463 6.6132
C7 2.5386 1.5500 2.5746 3.1745 4.6192 5.6027 2.7787 3.5125 2.8105 2.1682 2.8030 3.5153 3.4766 2.8797 4.7880 5.1765 6.6004 5.8187 5.4730 1.1062 1.1034 1.1049
H8 1.1046 2.2068 3.5176 4.8037 6.0789 7.3677 2.7787 1.7860 1.7838 2.5270 3.8177 3.7240 4.9216 5.0779 6.2735 6.1628 8.2603 7.4857 7.5774 3.1639 3.7886 2.5408
H9 1.1049 2.2074 2.7918 4.2170 5.1791 6.5929 3.5125 1.7860 1.7845 2.5221 3.1649 2.4797 4.3766 4.8389 5.3833 4.9899 7.3451 6.7337 7.0320 3.8410 4.3841 3.7797
H10 1.1057 2.1995 2.8112 4.2983 5.3002 6.7295 2.8105 1.7838 1.7845 3.0953 2.6151 3.0439 4.7954 4.5812 5.2080 5.4145 7.4951 7.0943 6.9367 2.6401 3.8425 3.1257
H11 2.1676 1.1071 2.1686 2.8111 4.2260 5.2635 2.1682 2.5270 2.5221 3.0953 3.0824 2.5247 2.5574 3.2050 4.7737 4.3740 6.2410 5.1743 5.5180 3.0955 2.5209 2.5318
H12 2.8026 2.1816 1.1077 2.1837 2.8408 4.2708 2.8030 3.8177 3.1649 2.6151 3.0824 1.7716 3.0958 2.5202 2.6127 3.1847 4.9695 4.8334 4.4747 2.6040 3.1935 3.8097
H13 2.6958 2.1745 1.1077 2.1692 2.7540 4.2100 3.5153 3.7240 2.4797 3.0439 2.5247 1.7716 2.5538 3.0896 3.0521 2.5250 4.8866 4.4541 4.7748 3.8054 3.8839 4.3541
H14 4.2132 2.8176 2.1833 1.1076 2.1809 2.8059 3.4766 4.9216 4.3766 4.7954 2.5574 3.0958 2.5538 1.7720 3.0929 2.5306 3.8209 2.6197 3.1689 4.1248 3.0802 4.3138
H15 4.3450 2.9069 2.1910 1.1058 2.1739 2.7880 2.8797 5.0779 4.8389 4.5812 3.2050 2.5202 3.0896 1.7720 2.5329 3.0872 3.8052 3.1472 2.6008 3.1462 2.2996 3.8969
H16 5.2555 4.2882 2.8034 2.1814 1.1064 2.1834 4.7880 6.2735 5.3833 5.2080 4.7737 2.6127 3.0521 3.0929 2.5329 1.7714 2.5317 3.1081 2.5501 4.6995 4.6022 5.8850
H17 5.1632 4.2393 2.8093 2.1812 1.1065 2.1831 5.1765 6.1628 4.9899 5.4145 4.3740 3.1847 2.5250 2.5306 3.0872 1.7714 2.5320 2.5492 3.1079 5.4124 5.0404 6.1769
H18 7.3153 6.1279 4.7813 3.5412 2.2075 1.1044 6.6004 8.2603 7.3451 7.4951 6.2410 4.9695 4.8866 3.8209 3.8052 2.5317 2.5320 1.7854 1.7854 6.7531 6.0937 7.6375
H19 6.6770 5.3378 4.2868 2.8426 2.2015 1.1054 5.8187 7.4857 6.7337 7.0943 5.1743 4.8334 4.4541 2.6197 3.1472 3.1081 2.5492 1.7854 1.7834 6.2443 5.2025 6.7377
H20 6.7489 5.3765 4.2827 2.8423 2.2014 1.1054 5.4730 7.5774 7.0320 6.9367 5.5180 4.4747 4.7748 3.1689 2.6008 2.5501 3.1079 1.7854 1.7834 5.6328 4.7753 6.4686
H21 2.8198 2.1993 2.8288 3.5446 4.7889 5.8383 1.1062 3.1639 3.8410 2.6401 3.0955 2.6040 3.8054 4.1248 3.1462 4.6995 5.4124 6.7531 6.2443 5.6328 1.7852 1.7841
H22 3.5155 2.2151 2.8621 2.8784 4.3323 5.0463 1.1034 3.7886 4.3841 3.8425 2.5209 3.1935 3.8839 3.0802 2.2996 4.6022 5.0404 6.0937 5.2025 4.7753 1.7852 1.7814
H23 2.7604 2.2021 3.5364 4.1823 5.6703 6.6132 1.1049 2.5408 3.7797 3.1257 2.5318 3.8097 4.3541 4.3138 3.8969 5.8850 6.1769 7.6375 6.7377 6.4686 1.7841 1.7814
Maximum atom distance is 8.2603Å between atoms H8 and H18.
picture of 2-methylhexane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 110.190 C1 C2 C7 109.968
C2 C3 C4 115.094 C3 C2 C7 112.123
C3 C4 C5 112.774 C4 C5 C6 112.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 108.193 C2 C1 H8 111.381
C2 C1 H9 111.417 C2 C1 H10 110.741
C2 C3 H12 108.994 C2 C3 H13 108.452
C2 C7 H21 110.669 C2 C7 H22 112.094
C2 C7 H23 110.972 C3 C2 H11 108.032
C3 C4 H14 109.392 C3 C4 H15 110.097
C4 C3 H12 109.418 C4 C3 H13 108.312
C4 C5 H16 109.330 C4 C5 H17 109.305
C5 C4 H14 109.217 C5 C4 H15 108.788
C5 C6 H18 111.539 C5 C6 H19 111.003
C5 C6 H20 110.996 C6 C5 H16 109.527
C6 C5 H17 109.497 C7 C2 H11 108.216
H8 C1 H9 107.866 H8 C1 H10 107.609
H9 C1 H10 107.653 H12 C3 H13 106.198
H14 C4 H15 106.365 H16 C5 H17 106.351
H18 C6 H19 107.797 H18 C6 H20 107.785
H19 C6 H20 107.547 H21 C7 H22 107.787
H21 C7 H23 107.584 H22 C7 H23 107.546

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