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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

B1B95/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8465 -0.8969 -0.0425   2.8488 -0.8898 0.0373
C2 -1.6480 0.0331 -0.3525   1.6488 0.0379 0.3485
C3 -0.3328 -0.5889 0.1961   0.3337 -0.5884 -0.1958
C4 0.9428 0.1817 -0.2200   -0.9427 0.1798 0.2219
C5 2.2318 -0.5151 0.2786   -2.2312 -0.5211 -0.2722
C6 3.5081 0.2501 -0.1292   -3.5084 0.2417 0.1373
C7 -1.9035 1.4477 0.2205   1.8993 1.4520 -0.2279
H8 -3.7750 -0.4810 -0.4526   3.7773 -0.4708 0.4444
H9 -2.6896 -1.8904 -0.4801   2.6954 -1.8829 0.4772
H10 -2.9723 -1.0146 1.0410   2.9723 -1.0092 -1.0463
H11 -1.5543 0.1177 -1.4481   1.5575 0.1243 1.4441
H12 -0.3881 -0.6378 1.2939   0.3865 -0.6393 -1.2936
H13 -0.2566 -1.6237 -0.1698   0.2611 -1.6228 0.1722
H14 0.9766 0.2659 -1.3164   -0.9741 0.2659 1.3183
H15 0.9078 1.2035 0.1835   -0.9112 1.2009 -0.1836
H16 2.1941 -0.6050 1.3745   -2.1959 -0.6130 -1.3680
H17 2.2720 -1.5365 -0.1282   -2.2678 -1.5419 0.1366
H18 4.4042 -0.2663 0.2367   -4.4041 -0.2777 -0.2255
H19 3.5800 0.3307 -1.2210   -3.5779 0.3242 1.2290
H20 3.5021 1.2647 0.2882   -3.5059 1.2554 -0.2821
H21 -1.9780 1.4123 1.3145   1.9713 1.4146 -1.3220
H22 -1.0923 2.1341 -0.0481   1.0871 2.1369 0.0414
H23 -2.8420 1.8559 -0.1742   2.8378 1.8633 0.1638
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 1.5483 2.5437 3.9438 5.1027 6.4578 2.5407 1.0970 1.0970 1.0971 2.1622 2.8101 2.6929 4.1942 4.3078 5.2441 5.1590 7.2834 6.6480 6.7146 2.8156 3.5020 2.7560
C2 1.5483 1.5549 2.5984 3.9689 5.1655 1.5474 2.1906 2.1912 2.1894 1.1029 2.1790 2.1713 2.8057 2.8617 4.2605 4.2286 6.0883 5.3080 5.3339 2.1885 2.1944 2.1863
C3 2.5437 1.5549 1.5472 2.5669 3.9449 2.5720 3.5045 2.7760 2.8040 2.1668 1.1003 1.1002 2.1755 2.1799 2.7882 2.7907 4.7481 4.2619 4.2603 2.8218 2.8374 3.5229
C4 3.9438 2.5984 1.5472 1.5478 2.5678 3.1461 4.7698 4.1899 4.2836 2.7835 2.1759 2.1681 1.1002 1.0991 2.1741 2.1743 3.5201 2.8248 2.8251 3.5213 2.8254 4.1388
C5 5.1027 3.9689 2.5669 1.5478 1.5430 4.5778 6.0513 5.1660 5.2833 4.2091 2.8124 2.7609 2.1747 2.1715 1.1002 1.1002 2.1870 2.1868 2.1866 4.7445 4.2631 5.6187
C6 6.4578 5.1655 3.9449 2.5678 1.5430 5.5535 7.3269 6.5663 6.7056 5.2331 4.2419 4.2055 2.7961 2.7871 2.1723 2.1726 1.0971 1.0971 1.0971 5.7907 4.9719 6.5501
C7 2.5407 1.5474 2.5720 3.1461 4.5778 5.5535 2.7705 3.5003 2.8069 2.1622 2.7924 3.5068 3.4719 2.8221 4.7260 5.1441 6.5365 5.7788 5.4091 1.0970 1.0961 1.0969
H8 1.0970 2.1906 3.5045 4.7698 6.0513 7.3269 2.7705 1.7792 1.7776 2.5062 3.8140 3.7101 4.8869 5.0171 6.2437 6.1470 8.2111 7.4395 7.5201 3.1522 3.7682 2.5317
H9 1.0970 2.1912 2.7760 4.1899 5.1660 6.5663 3.5003 1.7792 1.7779 2.5017 3.1644 2.4671 4.3347 4.7910 5.3798 4.9866 7.3126 6.6926 6.9915 3.8255 4.3514 3.7619
H10 1.0971 2.1894 2.8040 4.2836 5.2833 6.7056 2.8069 1.7776 1.7779 3.0804 2.6238 3.0351 4.7740 4.5509 5.1933 5.3983 7.4579 7.0611 6.9050 2.6369 3.8256 3.1199
H11 2.1622 1.1029 2.1668 2.7835 4.2091 5.2331 2.1622 2.5062 2.5017 3.0804 3.0740 2.5201 2.5387 3.1470 4.7476 4.3726 6.2041 5.1438 5.4679 3.0802 2.4979 2.5105
H12 2.8101 2.1790 1.1003 2.1759 2.8124 4.2419 2.7924 3.8140 3.1644 2.6238 3.0740 1.7697 3.0810 2.5105 2.5836 3.1474 4.9216 4.7967 4.4456 2.5944 3.1591 3.7941
H13 2.6929 2.1713 1.1002 2.1681 2.7609 4.2055 3.5068 3.7101 2.4671 3.0351 2.5201 1.7697 2.5311 3.0780 3.0706 2.5305 4.8715 4.4323 4.7624 3.7925 3.8515 4.3350
H14 4.1942 2.8057 2.1755 1.1002 2.1747 2.7961 3.4719 4.8869 4.3347 4.7740 2.5387 3.0810 2.5311 1.7702 3.0792 2.5176 3.8005 2.6060 3.1544 4.1190 3.0626 4.2912
H15 4.3078 2.8617 2.1799 1.0991 2.1715 2.7871 2.8221 5.0171 4.7910 4.5509 3.1470 2.5105 3.0780 1.7702 2.5186 3.0767 3.7932 3.1425 2.5971 3.1066 2.2181 3.8229
H16 5.2441 4.2605 2.7882 2.1741 1.1002 2.1723 4.7260 6.2437 5.3798 5.1933 4.7476 2.5836 3.0706 3.0792 2.5186 1.7697 2.5088 3.0875 2.5271 4.6346 4.5085 5.8152
H17 5.1590 4.2286 2.7907 2.1743 1.1002 2.1726 5.1441 6.1470 4.9866 5.3983 4.3726 3.1474 2.5305 2.5176 3.0767 1.7697 2.5086 2.5282 3.0876 5.3702 4.9798 6.1371
H18 7.2834 6.0883 4.7481 3.5201 2.1870 1.0971 6.5365 8.2111 7.3126 7.4579 6.2041 4.9216 4.8715 3.8005 3.7932 2.5088 2.5086 1.7778 1.7778 6.6867 6.0046 7.5618
H19 6.6480 5.3080 4.2619 2.8248 2.1868 1.0971 5.7788 7.4395 6.6926 7.0611 5.1438 4.7967 4.4323 2.6060 3.1425 3.0875 2.5282 1.7778 1.7765 6.2040 5.1437 6.6831
H20 6.7146 5.3339 4.2603 2.8251 2.1866 1.0971 5.4091 7.5201 6.9915 6.9050 5.4679 4.4456 4.7624 3.1544 2.5971 2.5271 3.0876 1.7778 1.7765 5.5773 4.6880 6.3883
H21 2.8156 2.1885 2.8218 3.5213 4.7445 5.7907 1.0970 3.1522 3.8255 2.6369 3.0802 2.5944 3.7925 4.1190 3.1066 4.6346 5.3702 6.6867 6.2040 5.5773 1.7782 1.7775
H22 3.5020 2.1944 2.8374 2.8254 4.2631 4.9719 1.0961 3.7682 4.3514 3.8256 2.4979 3.1591 3.8515 3.0626 2.2181 4.5085 4.9798 6.0046 5.1437 4.6880 1.7782 1.7761
H23 2.7560 2.1863 3.5229 4.1388 5.6187 6.5501 1.0969 2.5317 3.7619 3.1199 2.5105 3.7941 4.3350 4.2912 3.8229 5.8152 6.1371 7.5618 6.6831 6.3883 1.7775 1.7761
Maximum atom distance is 8.2111Å 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 110.107 C1 C2 C7 110.313
C2 C3 C4 113.780 C3 C2 C7 112.003
C3 C4 C5 112.070 C4 C5 C6 112.362
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 108.104 C2 C1 H8 110.646
C2 C1 H9 110.698 C2 C1 H10 110.548
C2 C3 H12 109.101 C2 C3 H13 108.509
C2 C7 H21 110.547 C2 C7 H22 111.071
C2 C7 H23 110.377 C3 C2 H11 108.017
C3 C4 H14 109.355 C3 C4 H15 109.759
C4 C3 H12 109.382 C4 C3 H13 108.784
C4 C5 H16 109.213 C4 C5 H17 109.225
C5 C4 H14 109.259 C5 C4 H15 109.073
C5 C6 H18 110.734 C5 C6 H19 110.713
C5 C6 H20 110.701 C6 C5 H16 109.398
C6 C5 H17 109.421 C7 C2 H11 108.170
H8 C1 H9 108.376 H8 C1 H10 108.231
H9 C1 H10 108.254 H12 C3 H13 107.067
H14 C4 H15 107.200 H16 C5 H17 107.079
H18 C6 H19 108.235 H18 C6 H20 108.234
H19 C6 H20 108.126 H21 C7 H22 108.354
H21 C7 H23 108.224 H22 C7 H23 108.175

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