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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.