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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H14 (Butane, 2,2-dimethyl-)
1A' C1
1910171554
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 INChIKey=HNRMPXKDFBEGFZ-UHFFFAOYSA-N
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0303 |
-2.1981 |
0.0000 |
|
-2.1983 |
0.0120 |
0.0000 |
| C2 |
0.8260 |
-0.8802 |
0.0000 |
|
-0.8870 |
0.8186 |
0.0000 |
| C3 |
0.0000 |
0.4353 |
0.0000 |
|
0.4353 |
0.0036 |
0.0000 |
| C4 |
0.9942 |
1.6194 |
0.0000 |
|
1.6111 |
1.0076 |
0.0000 |
| C5 |
-0.8867 |
0.5315 |
1.2611 |
|
0.5389 |
-0.8823 |
1.2611 |
| C6 |
-0.8867 |
0.5315 |
-1.2611 |
|
0.5389 |
-0.8823 |
-1.2611 |
| H7 |
0.4680 |
2.5691 |
0.0000 |
|
2.5651 |
0.4894 |
0.0000 |
| H8 |
0.7125 |
-3.0425 |
0.0000 |
|
-3.0484 |
0.6872 |
0.0000 |
| H9 |
-0.2913 |
0.4368 |
2.1646 |
|
0.4392 |
-0.2877 |
2.1646 |
| H10 |
-0.2913 |
0.4368 |
-2.1646 |
|
0.4392 |
-0.2877 |
-2.1646 |
| H11 |
-1.6471 |
-0.2409 |
1.2786 |
|
-0.2272 |
-1.6491 |
1.2786 |
| H12 |
-1.6471 |
-0.2409 |
-1.2786 |
|
-0.2272 |
-1.6491 |
-1.2786 |
| H13 |
-1.3942 |
1.4908 |
1.2973 |
|
1.5024 |
-1.3817 |
1.2973 |
| H14 |
-1.3942 |
1.4908 |
-1.2973 |
|
1.5024 |
-1.3817 |
-1.2973 |
| H15 |
-0.5999 |
-2.2907 |
0.8772 |
|
-2.2856 |
-0.6189 |
0.8772 |
| H16 |
-0.5999 |
-2.2907 |
-0.8772 |
|
-2.2856 |
-0.6189 |
-0.8772 |
| H17 |
1.4783 |
-0.8699 |
0.8701 |
|
-0.8821 |
1.4710 |
0.8701 |
| H18 |
1.4783 |
-0.8699 |
-0.8701 |
|
-0.8821 |
1.4710 |
-0.8701 |
| H19 |
1.6328 |
1.5924 |
0.8779 |
|
1.5788 |
1.6460 |
0.8779 |
| H20 |
1.6328 |
1.5924 |
-0.8779 |
|
1.5788 |
1.6460 |
-0.8779 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5395 |
2.6336 |
3.9374 |
3.1436 |
3.1436 |
4.7873 |
1.0855 |
3.4252 |
3.4252 |
2.8774 |
2.8774 |
4.1618 |
4.1618 |
1.0840 |
1.0840 |
2.1490 |
2.1490 |
4.2079 |
4.2079 |
| C2 |
1.5395 |
|
1.5533 |
2.5053 |
2.5528 |
2.5528 |
3.4678 |
2.1653 |
2.7692 |
2.7692 |
2.8565 |
2.8565 |
3.4977 |
3.4977 |
2.1891 |
2.1891 |
1.0875 |
1.0875 |
2.7451 |
2.7451 |
| C3 |
2.6336 |
1.5533 |
|
1.5462 |
1.5447 |
1.5447 |
2.1845 |
3.5501 |
2.1841 |
2.1841 |
2.1921 |
2.1921 |
2.1773 |
2.1773 |
2.9258 |
2.9258 |
2.1554 |
2.1554 |
2.1853 |
2.1853 |
| C4 |
3.9374 |
2.5053 |
1.5462 |
| 2.5123 |
2.5123 |
1.0857 |
4.6705 |
2.7815 |
2.7815 |
3.4746 |
3.4746 |
2.7210 |
2.7210 |
4.3127 |
4.3127 |
2.6810 |
2.6810 |
1.0859 |
1.0859 |
| C5 |
3.1436 |
2.5528 |
1.5447 |
2.5123 |
| 2.5222 |
2.7527 |
4.1136 |
1.0862 |
3.4784 |
1.0841 |
2.7614 |
1.0858 |
2.7791 |
2.8626 |
3.5524 |
2.7767 |
3.4784 |
2.7605 |
3.4712 |
| C6 |
3.1436 |
2.5528 |
1.5447 |
2.5123 |
2.5222 |
| 2.7527 |
4.1136 |
3.4784 |
1.0862 |
2.7614 |
1.0841 |
2.7791 |
1.0858 |
3.5524 |
2.8626 |
3.4784 |
2.7767 |
3.4712 |
2.7605 |
| H7 |
4.7873 |
3.4678 |
2.1845 |
1.0857 |
2.7527 |
2.7527 |
| 5.6170 |
3.1319 |
3.1319 |
3.7423 |
3.7423 |
2.5126 |
2.5126 |
5.0525 |
5.0525 |
3.6884 |
3.6884 |
1.7554 |
1.7554 |
| H8 |
1.0855 |
2.1653 |
3.5501 |
4.6705 |
4.1136 |
4.1136 |
5.6170 |
| 4.2189 |
4.2189 |
3.8797 |
3.8797 |
5.1645 |
5.1645 |
1.7484 |
1.7484 |
2.4625 |
2.4625 |
4.8063 |
4.8063 |
| H9 |
3.4252 |
2.7692 |
2.1841 |
2.7815 |
1.0862 |
3.4784 |
3.1319 |
4.2189 |
| 4.3293 |
1.7557 |
3.7621 |
1.7549 |
3.7831 |
3.0318 |
4.0972 |
2.5524 |
3.7481 |
2.5872 |
3.7808 |
| H10 |
3.4252 |
2.7692 |
2.1841 |
2.7815 |
3.4784 |
1.0862 |
3.1319 |
4.2189 |
4.3293 |
| 3.7621 |
1.7557 |
3.7831 |
1.7549 |
4.0972 |
3.0318 |
3.7481 |
2.5524 |
3.7808 |
2.5872 |
| H11 |
2.8774 |
2.8565 |
2.1921 |
3.4746 |
1.0841 |
2.7614 |
3.7423 |
3.8797 |
1.7557 |
3.7621 |
| 2.5573 |
1.7502 |
3.1142 |
2.3365 |
3.1537 |
3.2142 |
3.8446 |
3.7789 |
4.3324 |
| H12 |
2.8774 |
2.8565 |
2.1921 |
3.4746 |
2.7614 |
1.0841 |
3.7423 |
3.8797 |
3.7621 |
1.7557 |
2.5573 |
| 3.1142 |
1.7502 |
3.1537 |
2.3365 |
3.8446 |
3.2142 |
4.3324 |
3.7789 |
| H13 |
4.1618 |
3.4977 |
2.1773 |
2.7210 |
1.0858 |
2.7791 |
2.5126 |
5.1645 |
1.7549 |
3.7831 |
1.7502 |
3.1142 |
| 2.5946 |
3.8868 |
4.4338 |
3.7425 |
4.3037 |
3.0576 |
3.7289 |
| H14 |
4.1618 |
3.4977 |
2.1773 |
2.7210 |
2.7791 |
1.0858 |
2.5126 |
5.1645 |
3.7831 |
1.7549 |
3.1142 |
1.7502 |
2.5946 |
| 4.4338 |
3.8868 |
4.3037 |
3.7425 |
3.7289 |
3.0576 |
| H15 |
1.0840 |
2.1891 |
2.9258 |
4.3127 |
2.8626 |
3.5524 |
5.0525 |
1.7484 |
3.0318 |
4.0972 |
2.3365 |
3.1537 |
3.8868 |
4.4338 |
| 1.7543 |
2.5175 |
3.0644 |
4.4792 |
4.8108 |
| H16 |
1.0840 |
2.1891 |
2.9258 |
4.3127 |
3.5524 |
2.8626 |
5.0525 |
1.7484 |
4.0972 |
3.0318 |
3.1537 |
2.3365 |
4.4338 |
3.8868 |
1.7543 |
| 3.0644 |
2.5175 |
4.8108 |
4.4792 |
| H17 |
2.1490 |
1.0875 |
2.1554 |
2.6810 |
2.7767 |
3.4784 |
3.6884 |
2.4625 |
2.5524 |
3.7481 |
3.2142 |
3.8446 |
3.7425 |
4.3037 |
2.5175 |
3.0644 |
| 1.7402 |
2.4671 |
3.0236 |
| H18 |
2.1490 |
1.0875 |
2.1554 |
2.6810 |
3.4784 |
2.7767 |
3.6884 |
2.4625 |
3.7481 |
2.5524 |
3.8446 |
3.2142 |
4.3037 |
3.7425 |
3.0644 |
2.5175 |
1.7402 |
| 3.0236 |
2.4671 |
| H19 |
4.2079 |
2.7451 |
2.1853 |
1.0859 |
2.7605 |
3.4712 |
1.7554 |
4.8063 |
2.5872 |
3.7808 |
3.7789 |
4.3324 |
3.0576 |
3.7289 |
4.4792 |
4.8108 |
2.4671 |
3.0236 |
| 1.7557 |
| H20 |
4.2079 |
2.7451 |
2.1853 |
1.0859 |
3.4712 |
2.7605 |
1.7554 |
4.8063 |
3.7808 |
2.5872 |
4.3324 |
3.7789 |
3.7289 |
3.0576 |
4.8108 |
4.4792 |
3.0236 |
2.4671 |
1.7557 |
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Maximum atom distance is 5.6170Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.756 |
|
C2 |
C3 |
C4 |
107.859 |
|
C2 |
C3 |
C5 |
110.979 |
|
C2 |
C3 |
C6 |
110.979 |
|
C4 |
C3 |
C5 |
108.749 |
|
C4 |
C3 |
C6 |
108.749 |
|
C5 |
C3 |
C6 |
109.459 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H17 |
108.550 |
|
C1 |
C2 |
H18 |
108.550 |
|
C2 |
C1 |
H8 |
109.945 |
|
C2 |
C1 |
H15 |
111.935 |
|
C2 |
C1 |
H16 |
111.935 |
|
C3 |
C2 |
H17 |
108.114 |
|
C3 |
C2 |
H18 |
108.114 |
|
C3 |
C4 |
H7 |
110.993 |
|
C3 |
C4 |
H19 |
111.044 |
|
C3 |
C4 |
H20 |
111.044 |
|
C3 |
C5 |
H9 |
111.039 |
|
C3 |
C5 |
H11 |
111.806 |
|
C3 |
C5 |
H13 |
110.519 |
|
C3 |
C6 |
H10 |
111.039 |
|
C3 |
C6 |
H12 |
111.806 |
|
C3 |
C6 |
H14 |
110.519 |
|
H7 |
C4 |
H19 |
107.866 |
|
H7 |
C4 |
H20 |
107.866 |
|
H8 |
C1 |
H15 |
107.393 |
|
H8 |
C1 |
H16 |
107.393 |
|
H9 |
C5 |
H11 |
107.994 |
|
H9 |
C5 |
H13 |
107.789 |
|
H10 |
C6 |
H12 |
107.994 |
|
H10 |
C6 |
H14 |
107.789 |
|
H11 |
C5 |
H13 |
107.528 |
|
H12 |
C6 |
H14 |
107.528 |
|
H15 |
C1 |
H16 |
108.027 |
|
H17 |
C2 |
H18 |
106.274 |
|
H19 |
C4 |
H20 |
107.882 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.