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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

MP2/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8238 -0.8803 -0.0207   2.8257 -0.8740 0.0158
C2 -1.6372 0.0269 -0.3539   1.6379 0.0311 0.3502
C3 -0.3347 -0.5849 0.1754   0.3356 -0.5844 -0.1752
C4 0.9319 0.1995 -0.1707   -0.9320 0.1977 0.1724
C5 2.2121 -0.5433 0.2150   -2.2114 -0.5485 -0.2092
C6 3.4764 0.2568 -0.0998   -3.4767 0.2493 0.1071
C7 -1.8724 1.4350 0.1971   1.8688 1.4388 -0.2036
H8 -3.7551 -0.4831 -0.4377   3.7571 -0.4741 0.4301
H9 -2.6733 -1.8894 -0.4182   2.6783 -1.8828 0.4153
H10 -2.9462 -0.9581 1.0661   2.9459 -0.9534 -1.0711
H11 -1.5533 0.0944 -1.4484   1.5563 0.1001 1.4448
H12 -0.4122 -0.6875 1.2682   0.4109 -0.6886 -1.2680
H13 -0.2377 -1.6029 -0.2273   0.2418 -1.6020 0.2294
H14 0.9453 0.4053 -1.2505   -0.9434 0.4053 1.2519
H15 0.9229 1.1725 0.3357   -0.9262 1.1699 -0.3356
H16 2.1791 -0.7767 1.2868   -2.1802 -0.7835 -1.2807
H17 2.2410 -1.5042 -0.3140   -2.2370 -1.5086 0.3214
H18 4.3799 -0.2939 0.1784   -4.3796 -0.3038 -0.1682
H19 3.5334 0.4826 -1.1696   -3.5318 0.4767 1.1767
H20 3.4779 1.2068 0.4443   -3.4816 1.1985 -0.4385
H21 -1.8844 1.4129 1.2938   1.8784 1.4149 -1.3002
H22 -1.0946 2.1350 -0.1204   1.0902 2.1376 0.1145
H23 -2.8364 1.8278 -0.1428   2.8327 1.8343 0.1335
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 1.5303 2.5141 3.9107 5.0526 6.4024 2.5126 1.0950 1.0950 1.0964 2.1453 2.7412 2.6930 4.1678 4.2870 5.1719 5.1115 7.2302 6.6023 6.6546 2.8051 3.4773 2.7109
C2 1.5303 1.5332 2.5814 3.9327 5.1250 1.5303 2.1801 2.1794 2.1679 1.0999 2.1546 2.1519 2.7597 2.8882 4.2310 4.1697 6.0491 5.2544 5.3098 2.1672 2.1892 2.1739
C3 2.5141 1.5332 1.5295 2.5475 3.9126 2.5387 3.4764 2.7428 2.7843 2.1409 1.1003 1.0990 2.1569 2.1669 2.7552 2.7783 4.7236 4.2321 4.2212 2.7646 2.8394 3.4901
C4 3.9107 2.5814 1.5295 1.5295 2.5461 3.0864 4.7440 4.1739 4.2319 2.7965 2.1595 2.1494 1.0993 1.0969 2.1523 2.1533 3.5005 2.8010 2.8062 3.3983 2.8027 4.1052
C5 5.0526 3.9327 2.5475 1.5295 1.5289 4.5384 6.0031 5.1068 5.2444 4.1656 2.8314 2.7056 2.1570 2.1496 1.0974 1.0972 2.1824 2.1715 2.1721 4.6661 4.2685 5.5891
C6 6.4024 5.1250 3.9126 2.5461 1.5289 5.4850 7.2771 6.5211 6.6396 5.2099 4.2289 4.1556 2.7844 2.7475 2.1618 2.1617 1.0941 1.0949 1.0948 5.6583 4.9418 6.5055
C7 2.5126 1.5303 2.5387 3.0864 4.5384 5.4850 2.7617 3.4745 2.7632 2.1464 2.7901 3.4758 3.3309 2.8110 4.7427 5.0813 6.4869 5.6566 5.3609 1.0969 1.0934 1.0951
H8 1.0950 2.1801 3.4764 4.7440 6.0031 7.2771 2.7617 1.7744 1.7724 2.4906 3.7586 3.6973 4.8522 5.0222 6.1866 6.0837 8.1605 7.3886 7.4800 3.1768 3.7461 2.5043
H9 1.0950 2.1794 2.7428 4.1739 5.1068 6.5211 3.4745 1.7744 1.7734 2.5002 3.0661 2.4597 4.3648 4.7828 5.2621 4.9304 7.2559 6.6868 6.9403 3.8024 4.3332 3.7310
H10 1.0964 2.1679 2.7843 4.2319 5.2444 6.6396 2.7632 1.7724 1.7734 3.0611 2.5564 3.0699 4.7295 4.4769 5.1332 5.3953 7.4094 7.0042 6.8075 2.6078 3.7952 3.0389
H11 2.1453 1.0999 2.1409 2.7965 4.1656 5.2099 2.1464 2.4906 2.5002 3.0611 3.0485 2.4703 2.5256 3.2368 4.7086 4.2707 6.1645 5.1091 5.4894 3.0607 2.4776 2.5211
H12 2.7412 2.1546 1.1003 2.1595 2.8314 4.2289 2.7901 3.7586 3.0661 2.5564 3.0485 1.7621 3.0628 2.4721 2.5929 3.1953 4.9302 4.7833 4.4046 2.5651 3.2187 3.7676
H13 2.6930 2.1519 1.0990 2.1494 2.7056 4.1556 3.4758 3.6973 2.4597 3.0699 2.4703 1.7621 2.5454 3.0605 2.9692 2.4822 4.8167 4.4112 4.7065 3.7577 3.8363 4.3047
H14 4.1678 2.7597 2.1569 1.0993 2.1570 2.7844 3.3309 4.8522 4.3648 4.7295 2.5256 3.0628 2.5454 1.7621 3.0589 2.4904 3.7852 2.5906 3.1510 3.9364 2.9034 4.1895
H15 4.2870 2.8882 2.1669 1.0969 2.1496 2.7475 2.8110 5.0222 4.7828 4.4769 3.2368 2.4721 3.0605 1.7621 2.5063 3.0535 3.7585 3.0914 2.5576 2.9760 2.2814 3.8459
H16 5.1719 4.2310 2.7552 2.1523 1.0974 2.1618 4.7427 6.1866 5.2621 5.1332 4.7086 2.5929 2.9692 3.0589 2.5063 1.7594 2.5110 3.0747 2.5162 4.6159 4.6016 5.8294
H17 5.1115 4.1697 2.7783 2.1533 1.0972 2.1617 5.0813 6.0837 4.9304 5.3953 4.2707 3.1953 2.4822 2.4904 3.0535 1.7594 2.5064 2.5198 3.0748 5.3022 4.9403 6.0755
H18 7.2302 6.0491 4.7236 3.5005 2.1824 1.0941 6.4869 8.1605 7.2559 7.4094 6.1645 4.9302 4.8167 3.7852 3.7585 2.5110 2.5064 1.7711 1.7710 6.5878 5.9966 7.5286
H19 6.6023 5.2544 4.2321 2.8010 2.1715 1.0949 5.6566 7.3886 6.6868 7.0042 5.1091 4.7833 4.4112 2.5906 3.0914 3.0747 2.5198 1.7711 1.7698 6.0238 5.0249 6.5908
H20 6.6546 5.3098 4.2212 2.8062 2.1721 1.0948 5.3609 7.4800 6.9403 6.8075 5.4894 4.4046 4.7065 3.1510 2.5576 2.5162 3.0748 1.7710 1.7698 5.4331 4.6998 6.3719
H21 2.8051 2.1672 2.7646 3.3983 4.6661 5.6583 1.0969 3.1768 3.8024 2.6078 3.0607 2.5651 3.7577 3.9364 2.9760 4.6159 5.3022 6.5878 6.0238 5.4331 1.7734 1.7726
H22 3.4773 2.1892 2.8394 2.8027 4.2685 4.9418 1.0934 3.7461 4.3332 3.7952 2.4776 3.2187 3.8363 2.9034 2.2814 4.6016 4.9403 5.9966 5.0249 4.6998 1.7734 1.7688
H23 2.7109 2.1739 3.4901 4.1052 5.5891 6.5055 1.0951 2.5043 3.7310 3.0389 2.5211 3.7676 4.3047 4.1895 3.8459 5.8294 6.0755 7.5286 6.5908 6.3719 1.7726 1.7688
Maximum atom distance is 8.1605Å 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 110.301 C1 C2 C7 110.361
C2 C3 C4 114.883 C3 C2 C7 111.927
C3 C4 C5 112.772 C4 C5 C6 112.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 108.190 C2 C1 H8 111.194
C2 C1 H9 111.142 C2 C1 H10 110.150
C2 C3 H12 108.678 C2 C3 H13 108.546
C2 C7 H21 110.063 C2 C7 H22 112.034
C2 C7 H23 110.707 C3 C2 H11 107.652
C3 C4 H14 109.166 C3 C4 H15 110.096
C4 C3 H12 109.319 C4 C3 H13 108.602
C4 C5 H16 108.924 C4 C5 H17 109.011
C5 C4 H14 109.174 C5 C4 H15 108.741
C5 C6 H18 111.538 C5 C6 H19 110.621
C5 C6 H20 110.670 C6 C5 H16 109.710
C6 C5 H17 109.709 C7 C2 H11 108.278
H8 C1 H9 108.234 H8 C1 H10 107.957
H9 C1 H10 108.045 H12 C3 H13 106.485
H14 C4 H15 106.706 H16 C5 H17 106.586
H18 C6 H19 108.015 H18 C6 H20 108.013
H19 C6 H20 107.850 H21 C7 H22 108.123
H21 C7 H23 107.930 H22 C7 H23 107.847

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