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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0300 |
-2.1900 |
0.0000 |
|
-2.1902 |
0.0102 |
0.0000 |
| C2 |
0.8161 |
-0.8780 |
0.0000 |
|
-0.8853 |
0.8081 |
0.0000 |
| C3 |
0.0000 |
0.4338 |
0.0000 |
|
0.4337 |
0.0039 |
0.0000 |
| C4 |
0.9923 |
1.6061 |
0.0000 |
|
1.5970 |
1.0068 |
0.0000 |
| C5 |
-0.8815 |
0.5337 |
1.2533 |
|
0.5416 |
-0.8766 |
1.2533 |
| C6 |
-0.8815 |
0.5337 |
-1.2533 |
|
0.5416 |
-0.8766 |
-1.2533 |
| H7 |
0.4743 |
2.5606 |
0.0000 |
|
2.5562 |
0.4974 |
0.0000 |
| H8 |
0.7143 |
-3.0326 |
0.0000 |
|
-3.0390 |
0.6869 |
0.0000 |
| H9 |
-0.2907 |
0.4395 |
2.1602 |
|
0.4421 |
-0.2867 |
2.1602 |
| H10 |
-0.2907 |
0.4395 |
-2.1602 |
|
0.4421 |
-0.2867 |
-2.1602 |
| H11 |
-1.6464 |
-0.2346 |
1.2764 |
|
-0.2197 |
-1.6485 |
1.2764 |
| H12 |
-1.6464 |
-0.2346 |
-1.2764 |
|
-0.2197 |
-1.6485 |
-1.2764 |
| H13 |
-1.3888 |
1.4932 |
1.2922 |
|
1.5057 |
-1.3752 |
1.2922 |
| H14 |
-1.3888 |
1.4932 |
-1.2922 |
|
1.5057 |
-1.3752 |
-1.2922 |
| H15 |
-0.6008 |
-2.2908 |
0.8763 |
|
-2.2853 |
-0.6215 |
0.8763 |
| H16 |
-0.6008 |
-2.2908 |
-0.8763 |
|
-2.2853 |
-0.6215 |
-0.8763 |
| H17 |
1.4728 |
-0.8699 |
0.8676 |
|
-0.8832 |
1.4648 |
0.8676 |
| H18 |
1.4728 |
-0.8699 |
-0.8676 |
|
-0.8832 |
1.4648 |
-0.8676 |
| H19 |
1.6335 |
1.5812 |
0.8764 |
|
1.5664 |
1.6477 |
0.8764 |
| H20 |
1.6335 |
1.5812 |
-0.8764 |
|
1.5664 |
1.6477 |
-0.8764 |
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 |
|
1.5295 |
2.6240 |
3.9162 |
3.1337 |
3.1337 |
4.7713 |
1.0855 |
3.4182 |
3.4182 |
2.8746 |
2.8746 |
4.1532 |
4.1532 |
1.0844 |
1.0844 |
2.1394 |
2.1394 |
4.1907 |
4.1907 |
| C2 |
1.5295 |
|
1.5449 |
2.4903 |
2.5388 |
2.5388 |
3.4555 |
2.1571 |
2.7618 |
2.7618 |
2.8473 |
2.8473 |
3.4862 |
3.4862 |
2.1844 |
2.1844 |
1.0881 |
1.0881 |
2.7357 |
2.7357 |
| C3 |
2.6240 |
1.5449 |
|
1.5359 |
1.5355 |
1.5355 |
2.1790 |
3.5392 |
2.1797 |
2.1797 |
2.1878 |
2.1878 |
2.1727 |
2.1727 |
2.9244 |
2.9244 |
2.1497 |
2.1497 |
2.1801 |
2.1801 |
| C4 |
3.9162 |
2.4903 |
1.5359 |
| 2.4964 |
2.4964 |
1.0860 |
4.6470 |
2.7701 |
2.7701 |
3.4612 |
3.4612 |
2.7115 |
2.7115 |
4.3002 |
4.3002 |
2.6672 |
2.6672 |
1.0862 |
1.0862 |
| C5 |
3.1337 |
2.5388 |
1.5355 |
2.4964 |
| 2.5065 |
2.7417 |
4.1032 |
1.0865 |
3.4655 |
1.0844 |
2.7522 |
1.0860 |
2.7672 |
2.8633 |
3.5485 |
2.7679 |
3.4656 |
2.7503 |
3.4580 |
| C6 |
3.1337 |
2.5388 |
1.5355 |
2.4964 |
2.5065 |
| 2.7417 |
4.1032 |
3.4655 |
1.0865 |
2.7522 |
1.0844 |
2.7672 |
1.0860 |
3.5485 |
2.8633 |
3.4656 |
2.7679 |
3.4580 |
2.7503 |
| H7 |
4.7713 |
3.4555 |
2.1790 |
1.0860 |
2.7417 |
2.7417 |
| 5.5983 |
3.1226 |
3.1226 |
3.7336 |
3.7336 |
2.5060 |
2.5060 |
5.0458 |
5.0458 |
3.6766 |
3.6766 |
1.7524 |
1.7524 |
| H8 |
1.0855 |
2.1571 |
3.5392 |
4.6470 |
4.1032 |
4.1032 |
5.5983 |
| 4.2110 |
4.2110 |
3.8770 |
3.8770 |
5.1552 |
5.1552 |
1.7458 |
1.7458 |
2.4506 |
2.4506 |
4.7855 |
4.7855 |
| H9 |
3.4182 |
2.7618 |
2.1797 |
2.7701 |
1.0865 |
3.4655 |
3.1226 |
4.2110 |
| 4.3205 |
1.7532 |
3.7554 |
1.7519 |
3.7730 |
3.0331 |
4.0953 |
2.5486 |
3.7406 |
2.5796 |
3.7719 |
| H10 |
3.4182 |
2.7618 |
2.1797 |
2.7701 |
3.4655 |
1.0865 |
3.1226 |
4.2110 |
4.3205 |
| 3.7554 |
1.7532 |
3.7730 |
1.7519 |
4.0953 |
3.0331 |
3.7406 |
2.5486 |
3.7719 |
2.5796 |
| H11 |
2.8746 |
2.8473 |
2.1878 |
3.4612 |
1.0844 |
2.7522 |
3.7336 |
3.8770 |
1.7532 |
3.7554 |
| 2.5527 |
1.7470 |
3.1063 |
2.3412 |
3.1552 |
3.2094 |
3.8379 |
3.7703 |
4.3231 |
| H12 |
2.8746 |
2.8473 |
2.1878 |
3.4612 |
2.7522 |
1.0844 |
3.7336 |
3.8770 |
3.7554 |
1.7532 |
2.5527 |
| 3.1063 |
1.7470 |
3.1552 |
2.3412 |
3.8379 |
3.2094 |
4.3231 |
3.7703 |
| H13 |
4.1532 |
3.4862 |
2.1727 |
2.7115 |
1.0860 |
2.7672 |
2.5060 |
5.1552 |
1.7519 |
3.7730 |
1.7470 |
3.1063 |
| 2.5844 |
3.8875 |
4.4319 |
3.7353 |
4.2939 |
3.0519 |
3.7208 |
| H14 |
4.1532 |
3.4862 |
2.1727 |
2.7115 |
2.7672 |
1.0860 |
2.5060 |
5.1552 |
3.7730 |
1.7519 |
3.1063 |
1.7470 |
2.5844 |
| 4.4319 |
3.8875 |
4.2939 |
3.7353 |
3.7208 |
3.0519 |
| H15 |
1.0844 |
2.1844 |
2.9244 |
4.3002 |
2.8633 |
3.5485 |
5.0458 |
1.7458 |
3.0331 |
4.0953 |
2.3412 |
3.1552 |
3.8875 |
4.4319 |
| 1.7526 |
2.5137 |
3.0594 |
4.4704 |
4.8017 |
| H16 |
1.0844 |
2.1844 |
2.9244 |
4.3002 |
3.5485 |
2.8633 |
5.0458 |
1.7458 |
4.0953 |
3.0331 |
3.1552 |
2.3412 |
4.4319 |
3.8875 |
1.7526 |
| 3.0594 |
2.5137 |
4.8017 |
4.4704 |
| H17 |
2.1394 |
1.0881 |
2.1497 |
2.6672 |
2.7679 |
3.4656 |
3.6766 |
2.4506 |
2.5486 |
3.7406 |
3.2094 |
3.8379 |
3.7353 |
4.2939 |
2.5137 |
3.0594 |
| 1.7352 |
2.4564 |
3.0125 |
| H18 |
2.1394 |
1.0881 |
2.1497 |
2.6672 |
3.4656 |
2.7679 |
3.6766 |
2.4506 |
3.7406 |
2.5486 |
3.8379 |
3.2094 |
4.2939 |
3.7353 |
3.0594 |
2.5137 |
1.7352 |
| 3.0125 |
2.4564 |
| H19 |
4.1907 |
2.7357 |
2.1801 |
1.0862 |
2.7503 |
3.4580 |
1.7524 |
4.7855 |
2.5796 |
3.7719 |
3.7703 |
4.3231 |
3.0519 |
3.7208 |
4.4704 |
4.8017 |
2.4564 |
3.0125 |
| 1.7528 |
| H20 |
4.1907 |
2.7357 |
2.1801 |
1.0862 |
3.4580 |
2.7503 |
1.7524 |
4.7855 |
3.7719 |
2.5796 |
4.3231 |
3.7703 |
3.7208 |
3.0519 |
4.8017 |
4.4704 |
3.0125 |
2.4564 |
1.7528 |
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Maximum atom distance is 5.5983Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
117.184 |
|
C2 |
C3 |
C4 |
107.866 |
|
C2 |
C3 |
C5 |
111.009 |
|
C2 |
C3 |
C6 |
111.009 |
|
C4 |
C3 |
C5 |
108.738 |
|
C4 |
C3 |
C6 |
108.738 |
|
C5 |
C3 |
C6 |
109.413 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H17 |
108.453 |
|
C1 |
C2 |
H18 |
108.453 |
|
C2 |
C1 |
H8 |
109.991 |
|
C2 |
C1 |
H15 |
112.253 |
|
C2 |
C1 |
H16 |
112.253 |
|
C3 |
C2 |
H17 |
108.209 |
|
C3 |
C2 |
H18 |
108.209 |
|
C3 |
C4 |
H7 |
111.264 |
|
C3 |
C4 |
H19 |
111.340 |
|
C3 |
C4 |
H20 |
111.340 |
|
C3 |
C5 |
H9 |
111.319 |
|
C3 |
C5 |
H11 |
112.102 |
|
C3 |
C5 |
H13 |
110.788 |
|
C3 |
C6 |
H10 |
111.319 |
|
C3 |
C6 |
H12 |
112.102 |
|
C3 |
C6 |
H14 |
110.788 |
|
H7 |
C4 |
H19 |
107.558 |
|
H7 |
C4 |
H20 |
107.558 |
|
H8 |
C1 |
H15 |
107.133 |
|
H8 |
C1 |
H16 |
107.133 |
|
H9 |
C5 |
H11 |
107.721 |
|
H9 |
C5 |
H13 |
107.491 |
|
H10 |
C6 |
H12 |
107.721 |
|
H10 |
C6 |
H14 |
107.491 |
|
H11 |
C5 |
H13 |
107.200 |
|
H12 |
C6 |
H14 |
107.200 |
|
H15 |
C1 |
H16 |
107.813 |
|
H17 |
C2 |
H18 |
105.756 |
|
H19 |
C4 |
H20 |
107.583 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.