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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
B3LYP/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0301 |
-2.1965 |
0.0000 |
|
-2.1967 |
0.0134 |
0.0000 |
| C2 |
0.8211 |
-0.8811 |
0.0000 |
|
-0.8874 |
0.8143 |
0.0000 |
| C3 |
0.0000 |
0.4370 |
0.0000 |
|
0.4370 |
0.0033 |
0.0000 |
| C4 |
0.9946 |
1.6163 |
0.0000 |
|
1.6086 |
1.0069 |
0.0000 |
| C5 |
-0.8848 |
0.5322 |
1.2593 |
|
0.5390 |
-0.8807 |
1.2593 |
| C6 |
-0.8848 |
0.5322 |
-1.2593 |
|
0.5390 |
-0.8807 |
-1.2593 |
| H7 |
0.4669 |
2.5775 |
0.0000 |
|
2.5738 |
0.4866 |
0.0000 |
| H8 |
0.7165 |
-3.0504 |
0.0000 |
|
-3.0558 |
0.6932 |
0.0000 |
| H9 |
-0.2831 |
0.4476 |
2.1724 |
|
0.4498 |
-0.2797 |
2.1724 |
| H10 |
-0.2831 |
0.4476 |
-2.1724 |
|
0.4498 |
-0.2797 |
-2.1724 |
| H11 |
-1.6454 |
-0.2552 |
1.2837 |
|
-0.2426 |
-1.6473 |
1.2837 |
| H12 |
-1.6454 |
-0.2552 |
-1.2837 |
|
-0.2426 |
-1.6473 |
-1.2837 |
| H13 |
-1.4078 |
1.4952 |
1.2930 |
|
1.5059 |
-1.3963 |
1.2930 |
| H14 |
-1.4078 |
1.4952 |
-1.2930 |
|
1.5059 |
-1.3963 |
-1.2930 |
| H15 |
-0.6079 |
-2.2929 |
0.8848 |
|
-2.2882 |
-0.6254 |
0.8848 |
| H16 |
-0.6079 |
-2.2929 |
-0.8848 |
|
-2.2882 |
-0.6254 |
-0.8848 |
| H17 |
1.4831 |
-0.8681 |
0.8773 |
|
-0.8794 |
1.4764 |
0.8773 |
| H18 |
1.4831 |
-0.8681 |
-0.8773 |
|
-0.8794 |
1.4764 |
-0.8773 |
| H19 |
1.6407 |
1.5895 |
0.8858 |
|
1.5770 |
1.6528 |
0.8858 |
| H20 |
1.6407 |
1.5895 |
-0.8858 |
|
1.5770 |
1.6528 |
-0.8858 |
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 |
|
1.5349 |
2.6336 |
3.9329 |
3.1415 |
3.1415 |
4.7939 |
1.0955 |
3.4364 |
3.4364 |
2.8677 |
2.8677 |
4.1675 |
4.1675 |
1.0951 |
1.0951 |
2.1553 |
2.1553 |
4.2086 |
4.2086 |
| C2 |
1.5349 |
|
1.5529 |
2.5034 |
2.5482 |
2.5482 |
3.4767 |
2.1718 |
2.7756 |
2.7756 |
2.8501 |
2.8501 |
3.5052 |
3.5052 |
2.1950 |
2.1950 |
1.0992 |
1.0992 |
2.7497 |
2.7497 |
| C3 |
2.6336 |
1.5529 |
|
1.5427 |
1.5420 |
1.5420 |
2.1908 |
3.5602 |
2.1908 |
2.1908 |
2.1987 |
2.1987 |
2.1849 |
2.1849 |
2.9334 |
2.9334 |
2.1616 |
2.1616 |
2.1920 |
2.1920 |
| C4 |
3.9329 |
2.5034 |
1.5427 |
| 2.5086 |
2.5086 |
1.0965 |
4.6749 |
2.7781 |
2.7781 |
3.4813 |
3.4813 |
2.7310 |
2.7310 |
4.3166 |
4.3166 |
2.6797 |
2.6797 |
1.0967 |
1.0967 |
| C5 |
3.1415 |
2.5482 |
1.5420 |
2.5086 |
| 2.5186 |
2.7561 |
4.1213 |
1.0968 |
3.4851 |
1.0950 |
2.7687 |
1.0963 |
2.7776 |
2.8633 |
3.5574 |
2.7773 |
3.4832 |
2.7632 |
3.4781 |
| C6 |
3.1415 |
2.5482 |
1.5420 |
2.5086 |
2.5186 |
| 2.7561 |
4.1213 |
3.4851 |
1.0968 |
2.7687 |
1.0950 |
2.7776 |
1.0963 |
3.5574 |
2.8633 |
3.4832 |
2.7773 |
3.4781 |
2.7632 |
| H7 |
4.7939 |
3.4767 |
2.1908 |
1.0965 |
2.7561 |
2.7561 |
| 5.6334 |
3.1334 |
3.1334 |
3.7595 |
3.7595 |
2.5215 |
2.5215 |
5.0654 |
5.0654 |
3.6979 |
3.6979 |
1.7715 |
1.7715 |
| H8 |
1.0955 |
2.1718 |
3.5602 |
4.6749 |
4.1213 |
4.1213 |
5.6334 |
| 4.2373 |
4.2373 |
3.8781 |
3.8781 |
5.1814 |
5.1814 |
1.7637 |
1.7637 |
2.4738 |
2.4738 |
4.8133 |
4.8133 |
| H9 |
3.4364 |
2.7756 |
2.1908 |
2.7781 |
1.0968 |
3.4851 |
3.1334 |
4.2373 |
| 4.3449 |
1.7719 |
3.7808 |
1.7708 |
3.7910 |
3.0453 |
4.1186 |
2.5549 |
3.7619 |
2.5808 |
3.7892 |
| H10 |
3.4364 |
2.7756 |
2.1908 |
2.7781 |
3.4851 |
1.0968 |
3.1334 |
4.2373 |
4.3449 |
| 3.7808 |
1.7719 |
3.7910 |
1.7708 |
4.1186 |
3.0453 |
3.7619 |
2.5549 |
3.7892 |
2.5808 |
| H11 |
2.8677 |
2.8501 |
2.1987 |
3.4813 |
1.0950 |
2.7687 |
3.7595 |
3.8781 |
1.7719 |
3.7808 |
| 2.5675 |
1.7664 |
3.1241 |
2.3212 |
3.1514 |
3.2137 |
3.8513 |
3.7894 |
4.3483 |
| H12 |
2.8677 |
2.8501 |
2.1987 |
3.4813 |
2.7687 |
1.0950 |
3.7595 |
3.8781 |
3.7808 |
1.7719 |
2.5675 |
| 3.1241 |
1.7664 |
3.1514 |
2.3212 |
3.8513 |
3.2137 |
4.3483 |
3.7894 |
| H13 |
4.1675 |
3.5052 |
2.1849 |
2.7310 |
1.0963 |
2.7776 |
2.5215 |
5.1814 |
1.7708 |
3.7910 |
1.7664 |
3.1241 |
| 2.5861 |
3.8931 |
4.4421 |
3.7570 |
4.3189 |
3.0770 |
3.7483 |
| H14 |
4.1675 |
3.5052 |
2.1849 |
2.7310 |
2.7776 |
1.0963 |
2.5215 |
5.1814 |
3.7910 |
1.7708 |
3.1241 |
1.7664 |
2.5861 |
| 4.4421 |
3.8931 |
4.3189 |
3.7570 |
3.7483 |
3.0770 |
| H15 |
1.0951 |
2.1950 |
2.9334 |
4.3166 |
2.8633 |
3.5574 |
5.0654 |
1.7637 |
3.0453 |
4.1186 |
2.3212 |
3.1514 |
3.8931 |
4.4421 |
| 1.7697 |
2.5302 |
3.0834 |
4.4866 |
4.8233 |
| H16 |
1.0951 |
2.1950 |
2.9334 |
4.3166 |
3.5574 |
2.8633 |
5.0654 |
1.7637 |
4.1186 |
3.0453 |
3.1514 |
2.3212 |
4.4421 |
3.8931 |
1.7697 |
| 3.0834 |
2.5302 |
4.8233 |
4.4866 |
| H17 |
2.1553 |
1.0992 |
2.1616 |
2.6797 |
2.7773 |
3.4832 |
3.6979 |
2.4738 |
2.5549 |
3.7619 |
3.2137 |
3.8513 |
3.7570 |
4.3189 |
2.5302 |
3.0834 |
| 1.7547 |
2.4627 |
3.0288 |
| H18 |
2.1553 |
1.0992 |
2.1616 |
2.6797 |
3.4832 |
2.7773 |
3.6979 |
2.4738 |
3.7619 |
2.5549 |
3.8513 |
3.2137 |
4.3189 |
3.7570 |
3.0834 |
2.5302 |
1.7547 |
| 3.0288 |
2.4627 |
| H19 |
4.2086 |
2.7497 |
2.1920 |
1.0967 |
2.7632 |
3.4781 |
1.7715 |
4.8133 |
2.5808 |
3.7892 |
3.7894 |
4.3483 |
3.0770 |
3.7483 |
4.4866 |
4.8233 |
2.4627 |
3.0288 |
| 1.7716 |
| H20 |
4.2086 |
2.7497 |
2.1920 |
1.0967 |
3.4781 |
2.7632 |
1.7715 |
4.8133 |
3.7892 |
2.5808 |
4.3483 |
3.7894 |
3.7483 |
3.0770 |
4.8233 |
4.4866 |
3.0288 |
2.4627 |
1.7716 |
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Maximum atom distance is 5.6334Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
117.062 |
|
C2 |
C3 |
C4 |
107.937 |
|
C2 |
C3 |
C5 |
110.844 |
|
C2 |
C3 |
C6 |
110.844 |
|
C4 |
C3 |
C5 |
108.827 |
|
C4 |
C3 |
C6 |
108.827 |
|
C5 |
C3 |
C6 |
109.504 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H17 |
108.694 |
|
C1 |
C2 |
H18 |
108.694 |
|
C2 |
C1 |
H8 |
110.188 |
|
C2 |
C1 |
H15 |
112.065 |
|
C2 |
C1 |
H16 |
112.065 |
|
C3 |
C2 |
H17 |
107.962 |
|
C3 |
C2 |
H18 |
107.962 |
|
C3 |
C4 |
H7 |
111.090 |
|
C3 |
C4 |
H19 |
111.171 |
|
C3 |
C4 |
H20 |
111.171 |
|
C3 |
C5 |
H9 |
111.121 |
|
C3 |
C5 |
H11 |
111.860 |
|
C3 |
C5 |
H13 |
110.677 |
|
C3 |
C6 |
H10 |
111.121 |
|
C3 |
C6 |
H12 |
111.860 |
|
C3 |
C6 |
H14 |
110.677 |
|
H7 |
C4 |
H19 |
107.751 |
|
H7 |
C4 |
H20 |
107.751 |
|
H8 |
C1 |
H15 |
107.242 |
|
H8 |
C1 |
H16 |
107.242 |
|
H9 |
C5 |
H11 |
107.878 |
|
H9 |
C5 |
H13 |
107.689 |
|
H10 |
C6 |
H12 |
107.878 |
|
H10 |
C6 |
H14 |
107.689 |
|
H11 |
C5 |
H13 |
107.433 |
|
H12 |
C6 |
H14 |
107.433 |
|
H15 |
C1 |
H16 |
107.799 |
|
H17 |
C2 |
H18 |
105.917 |
|
H19 |
C4 |
H20 |
107.742 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.