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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 (CH3)3CC(CH3)3 (tetramethylbutane)
1A1 D3D
1910171554
InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3 INChIKey=OMMLUKLXGSRPHK-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVTZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7952 |
|
0.0000 |
-0.7952 |
-0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7952 |
|
-0.0000 |
0.7952 |
0.0000 |
| C3 |
0.0000 |
1.4358 |
1.3589 |
|
1.4358 |
-1.3589 |
-0.0000 |
| C4 |
-1.2434 |
-0.7179 |
1.3589 |
|
-0.7179 |
-1.3589 |
1.2434 |
| C5 |
1.2434 |
-0.7179 |
1.3589 |
|
-0.7179 |
-1.3589 |
-1.2434 |
| C6 |
0.0000 |
-1.4358 |
-1.3589 |
|
-1.4358 |
1.3589 |
0.0000 |
| C7 |
-1.2434 |
0.7179 |
-1.3589 |
|
0.7179 |
1.3589 |
1.2434 |
| C8 |
1.2434 |
0.7179 |
-1.3589 |
|
0.7179 |
1.3589 |
-1.2434 |
| H9 |
0.0000 |
1.3994 |
2.4583 |
|
1.3994 |
-2.4583 |
-0.0000 |
| H10 |
-0.8895 |
2.0029 |
1.0529 |
|
2.0029 |
-1.0529 |
0.8895 |
| H11 |
0.8895 |
2.0029 |
1.0529 |
|
2.0029 |
-1.0529 |
-0.8895 |
| H12 |
-1.2119 |
-0.6997 |
2.4583 |
|
-0.6997 |
-2.4583 |
1.2119 |
| H13 |
-1.2899 |
-1.7718 |
1.0529 |
|
-1.7718 |
-1.0529 |
1.2899 |
| H14 |
-2.1793 |
-0.2312 |
1.0529 |
|
-0.2312 |
-1.0529 |
2.1793 |
| H15 |
1.2119 |
-0.6997 |
2.4583 |
|
-0.6997 |
-2.4583 |
-1.2119 |
| H16 |
2.1793 |
-0.2312 |
1.0529 |
|
-0.2312 |
-1.0529 |
-2.1793 |
| H17 |
1.2899 |
-1.7718 |
1.0529 |
|
-1.7718 |
-1.0529 |
-1.2899 |
| H18 |
0.0000 |
-1.3994 |
-2.4583 |
|
-1.3994 |
2.4583 |
0.0000 |
| H19 |
-0.8895 |
-2.0029 |
-1.0529 |
|
-2.0029 |
1.0529 |
0.8895 |
| H20 |
0.8895 |
-2.0029 |
-1.0529 |
|
-2.0029 |
1.0529 |
-0.8895 |
| H21 |
-1.2119 |
0.6997 |
-2.4583 |
|
0.6997 |
2.4583 |
1.2119 |
| H22 |
-1.2899 |
1.7718 |
-1.0529 |
|
1.7718 |
1.0529 |
1.2899 |
| H23 |
-2.1793 |
0.2312 |
-1.0529 |
|
0.2312 |
1.0529 |
2.1793 |
| H24 |
1.2119 |
0.6997 |
-2.4583 |
|
0.6997 |
2.4583 |
-1.2119 |
| H25 |
2.1793 |
0.2312 |
-1.0529 |
|
0.2312 |
1.0529 |
-2.1793 |
| H26 |
1.2899 |
1.7718 |
-1.0529 |
|
1.7718 |
1.0529 |
-1.2899 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
| C1 |
|
1.5903 |
1.5425 |
1.5425 |
1.5425 |
2.5887 |
2.5887 |
2.5887 |
2.1735 |
2.2066 |
2.2066 |
2.1735 |
2.2066 |
2.2066 |
2.1735 |
2.2066 |
2.2066 |
3.5416 |
2.8667 |
2.8667 |
3.5416 |
2.8667 |
2.8667 |
3.5416 |
2.8667 |
2.8667 |
| C2 |
1.5903 |
| 2.5887 |
2.5887 |
2.5887 |
1.5425 |
1.5425 |
1.5425 |
3.5416 |
2.8667 |
2.8667 |
3.5416 |
2.8667 |
2.8667 |
3.5416 |
2.8667 |
2.8667 |
2.1735 |
2.2066 |
2.2066 |
2.1735 |
2.2066 |
2.2066 |
2.1735 |
2.2066 |
2.2066 |
| C3 |
1.5425 |
2.5887 |
| 2.4869 |
2.4869 |
3.9538 |
3.0737 |
3.0737 |
1.1000 |
1.0984 |
1.0984 |
2.6903 |
3.4707 |
2.7608 |
2.6903 |
2.7608 |
3.4707 |
4.7549 |
4.2933 |
4.2933 |
4.0720 |
2.7556 |
3.4666 |
4.0720 |
3.4666 |
2.7556 |
| C4 |
1.5425 |
2.5887 |
2.4869 |
| 2.4869 |
3.0737 |
3.0737 |
3.9538 |
2.6903 |
2.7608 |
3.4707 |
1.1000 |
1.0984 |
1.0984 |
2.6903 |
3.4707 |
2.7608 |
4.0720 |
2.7556 |
3.4666 |
4.0720 |
3.4666 |
2.7556 |
4.7549 |
4.2933 |
4.2933 |
| C5 |
1.5425 |
2.5887 |
2.4869 |
2.4869 |
| 3.0737 |
3.9538 |
3.0737 |
2.6903 |
3.4707 |
2.7608 |
2.6903 |
2.7608 |
3.4707 |
1.1000 |
1.0984 |
1.0984 |
4.0720 |
3.4666 |
2.7556 |
4.7549 |
4.2933 |
4.2933 |
4.0720 |
2.7556 |
3.4666 |
| C6 |
2.5887 |
1.5425 |
3.9538 |
3.0737 |
3.0737 |
| 2.4869 |
2.4869 |
4.7549 |
4.2933 |
4.2933 |
4.0720 |
2.7556 |
3.4666 |
4.0720 |
3.4666 |
2.7556 |
1.1000 |
1.0984 |
1.0984 |
2.6903 |
3.4707 |
2.7608 |
2.6903 |
2.7608 |
3.4707 |
| C7 |
2.5887 |
1.5425 |
3.0737 |
3.0737 |
3.9538 |
2.4869 |
| 2.4869 |
4.0720 |
2.7556 |
3.4666 |
4.0720 |
3.4666 |
2.7556 |
4.7549 |
4.2933 |
4.2933 |
2.6903 |
2.7608 |
3.4707 |
1.1000 |
1.0984 |
1.0984 |
2.6903 |
3.4707 |
2.7608 |
| C8 |
2.5887 |
1.5425 |
3.0737 |
3.9538 |
3.0737 |
2.4869 |
2.4869 |
| 4.0720 |
3.4666 |
2.7556 |
4.7549 |
4.2933 |
4.2933 |
4.0720 |
2.7556 |
3.4666 |
2.6903 |
3.4707 |
2.7608 |
2.6903 |
2.7608 |
3.4707 |
1.1000 |
1.0984 |
1.0984 |
| H9 |
2.1735 |
3.5416 |
1.1000 |
2.6903 |
2.6903 |
4.7549 |
4.0720 |
4.0720 |
| 1.7693 |
1.7693 |
2.4238 |
3.7007 |
3.0632 |
2.4238 |
3.0632 |
3.7007 |
5.6573 |
4.9694 |
4.9694 |
5.1118 |
3.7591 |
4.2945 |
5.1118 |
4.2945 |
3.7591 |
| H10 |
2.2066 |
2.8667 |
1.0984 |
2.7608 |
3.4707 |
4.2933 |
2.7556 |
3.4666 |
1.7693 |
| 1.7789 |
3.0632 |
3.7959 |
2.5797 |
3.7007 |
3.7959 |
4.3586 |
4.9694 |
4.5256 |
4.8627 |
3.7591 |
2.1559 |
3.0393 |
4.2945 |
4.1220 |
3.0393 |
| H11 |
2.2066 |
2.8667 |
1.0984 |
3.4707 |
2.7608 |
4.2933 |
3.4666 |
2.7556 |
1.7693 |
1.7789 |
| 3.7007 |
4.3586 |
3.7959 |
3.0632 |
2.5797 |
3.7959 |
4.9694 |
4.8627 |
4.5256 |
4.2945 |
3.0393 |
4.1220 |
3.7591 |
3.0393 |
2.1559 |
| H12 |
2.1735 |
3.5416 |
2.6903 |
1.1000 |
2.6903 |
4.0720 |
4.0720 |
4.7549 |
2.4238 |
3.0632 |
3.7007 |
| 1.7693 |
1.7693 |
2.4238 |
3.7007 |
3.0632 |
5.1118 |
3.7591 |
4.2945 |
5.1118 |
4.2945 |
3.7591 |
5.6573 |
4.9694 |
4.9694 |
| H13 |
2.2066 |
2.8667 |
3.4707 |
1.0984 |
2.7608 |
2.7556 |
3.4666 |
4.2933 |
3.7007 |
3.7959 |
4.3586 |
1.7693 |
| 1.7789 |
3.0632 |
3.7959 |
2.5797 |
3.7591 |
2.1559 |
3.0393 |
4.2945 |
4.1220 |
3.0393 |
4.9694 |
4.5256 |
4.8627 |
| H14 |
2.2066 |
2.8667 |
2.7608 |
1.0984 |
3.4707 |
3.4666 |
2.7556 |
4.2933 |
3.0632 |
2.5797 |
3.7959 |
1.7693 |
1.7789 |
| 3.7007 |
4.3586 |
3.7959 |
4.2945 |
3.0393 |
4.1220 |
3.7591 |
3.0393 |
2.1559 |
4.9694 |
4.8627 |
4.5256 |
| H15 |
2.1735 |
3.5416 |
2.6903 |
2.6903 |
1.1000 |
4.0720 |
4.7549 |
4.0720 |
2.4238 |
3.7007 |
3.0632 |
2.4238 |
3.0632 |
3.7007 |
| 1.7693 |
1.7693 |
5.1118 |
4.2945 |
3.7591 |
5.6573 |
4.9694 |
4.9694 |
5.1118 |
3.7591 |
4.2945 |
| H16 |
2.2066 |
2.8667 |
2.7608 |
3.4707 |
1.0984 |
3.4666 |
4.2933 |
2.7556 |
3.0632 |
3.7959 |
2.5797 |
3.7007 |
3.7959 |
4.3586 |
1.7693 |
| 1.7789 |
4.2945 |
4.1220 |
3.0393 |
4.9694 |
4.5256 |
4.8627 |
3.7591 |
2.1559 |
3.0393 |
| H17 |
2.2066 |
2.8667 |
3.4707 |
2.7608 |
1.0984 |
2.7556 |
4.2933 |
3.4666 |
3.7007 |
4.3586 |
3.7959 |
3.0632 |
2.5797 |
3.7959 |
1.7693 |
1.7789 |
| 3.7591 |
3.0393 |
2.1559 |
4.9694 |
4.8627 |
4.5256 |
4.2945 |
3.0393 |
4.1220 |
| H18 |
3.5416 |
2.1735 |
4.7549 |
4.0720 |
4.0720 |
1.1000 |
2.6903 |
2.6903 |
5.6573 |
4.9694 |
4.9694 |
5.1118 |
3.7591 |
4.2945 |
5.1118 |
4.2945 |
3.7591 |
| 1.7693 |
1.7693 |
2.4238 |
3.7007 |
3.0632 |
2.4238 |
3.0632 |
3.7007 |
| H19 |
2.8667 |
2.2066 |
4.2933 |
2.7556 |
3.4666 |
1.0984 |
2.7608 |
3.4707 |
4.9694 |
4.5256 |
4.8627 |
3.7591 |
2.1559 |
3.0393 |
4.2945 |
4.1220 |
3.0393 |
1.7693 |
| 1.7789 |
3.0632 |
3.7959 |
2.5797 |
3.7007 |
3.7959 |
4.3586 |
| H20 |
2.8667 |
2.2066 |
4.2933 |
3.4666 |
2.7556 |
1.0984 |
3.4707 |
2.7608 |
4.9694 |
4.8627 |
4.5256 |
4.2945 |
3.0393 |
4.1220 |
3.7591 |
3.0393 |
2.1559 |
1.7693 |
1.7789 |
| 3.7007 |
4.3586 |
3.7959 |
3.0632 |
2.5797 |
3.7959 |
| H21 |
3.5416 |
2.1735 |
4.0720 |
4.0720 |
4.7549 |
2.6903 |
1.1000 |
2.6903 |
5.1118 |
3.7591 |
4.2945 |
5.1118 |
4.2945 |
3.7591 |
5.6573 |
4.9694 |
4.9694 |
2.4238 |
3.0632 |
3.7007 |
| 1.7693 |
1.7693 |
2.4238 |
3.7007 |
3.0632 |
| H22 |
2.8667 |
2.2066 |
2.7556 |
3.4666 |
4.2933 |
3.4707 |
1.0984 |
2.7608 |
3.7591 |
2.1559 |
3.0393 |
4.2945 |
4.1220 |
3.0393 |
4.9694 |
4.5256 |
4.8627 |
3.7007 |
3.7959 |
4.3586 |
1.7693 |
| 1.7789 |
3.0632 |
3.7959 |
2.5797 |
| H23 |
2.8667 |
2.2066 |
3.4666 |
2.7556 |
4.2933 |
2.7608 |
1.0984 |
3.4707 |
4.2945 |
3.0393 |
4.1220 |
3.7591 |
3.0393 |
2.1559 |
4.9694 |
4.8627 |
4.5256 |
3.0632 |
2.5797 |
3.7959 |
1.7693 |
1.7789 |
| 3.7007 |
4.3586 |
3.7959 |
| H24 |
3.5416 |
2.1735 |
4.0720 |
4.7549 |
4.0720 |
2.6903 |
2.6903 |
1.1000 |
5.1118 |
4.2945 |
3.7591 |
5.6573 |
4.9694 |
4.9694 |
5.1118 |
3.7591 |
4.2945 |
2.4238 |
3.7007 |
3.0632 |
2.4238 |
3.0632 |
3.7007 |
| 1.7693 |
1.7693 |
| H25 |
2.8667 |
2.2066 |
3.4666 |
4.2933 |
2.7556 |
2.7608 |
3.4707 |
1.0984 |
4.2945 |
4.1220 |
3.0393 |
4.9694 |
4.5256 |
4.8627 |
3.7591 |
2.1559 |
3.0393 |
3.0632 |
3.7959 |
2.5797 |
3.7007 |
3.7959 |
4.3586 |
1.7693 |
| 1.7789 |
| H26 |
2.8667 |
2.2066 |
2.7556 |
4.2933 |
3.4666 |
3.4707 |
2.7608 |
1.0984 |
3.7591 |
3.0393 |
2.1559 |
4.9694 |
4.8627 |
4.5256 |
4.2945 |
3.0393 |
4.1220 |
3.7007 |
4.3586 |
3.7959 |
3.0632 |
2.5797 |
3.7959 |
1.7693 |
1.7789 |
|
Maximum atom distance is 5.6573Å
between atoms H12 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
111.435 |
|
C1 |
C2 |
C7 |
111.435 |
|
C1 |
C2 |
C8 |
111.435 |
|
C2 |
C1 |
C3 |
111.435 |
|
C2 |
C1 |
C4 |
111.435 |
|
C2 |
C1 |
C5 |
111.435 |
|
C3 |
C1 |
C4 |
107.438 |
|
C3 |
C1 |
C5 |
107.438 |
|
C4 |
C1 |
C5 |
107.438 |
|
C6 |
C2 |
C7 |
107.438 |
|
C6 |
C2 |
C8 |
107.438 |
|
C7 |
C2 |
C8 |
107.438 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
109.538 |
|
C1 |
C3 |
H10 |
112.261 |
|
C1 |
C3 |
H11 |
112.261 |
|
C1 |
C4 |
H12 |
109.538 |
|
C1 |
C4 |
H13 |
112.261 |
|
C1 |
C4 |
H14 |
112.261 |
|
C1 |
C5 |
H15 |
109.538 |
|
C1 |
C5 |
H16 |
112.261 |
|
C1 |
C5 |
H17 |
112.261 |
|
C2 |
C6 |
H18 |
109.538 |
|
C2 |
C6 |
H19 |
112.261 |
|
C2 |
C6 |
H20 |
112.261 |
|
C2 |
C7 |
H21 |
109.538 |
|
C2 |
C7 |
H22 |
112.261 |
|
C2 |
C7 |
H23 |
112.261 |
|
C2 |
C8 |
H24 |
109.538 |
|
C2 |
C8 |
H25 |
112.261 |
|
C2 |
C8 |
H26 |
112.261 |
|
H9 |
C3 |
H10 |
107.189 |
|
H9 |
C3 |
H11 |
107.189 |
|
H10 |
C3 |
H11 |
108.154 |
|
H12 |
C4 |
H13 |
107.189 |
|
H12 |
C4 |
H14 |
107.189 |
|
H13 |
C4 |
H14 |
108.154 |
|
H15 |
C5 |
H16 |
107.189 |
|
H15 |
C5 |
H17 |
107.189 |
|
H16 |
C5 |
H17 |
108.154 |
|
H18 |
C6 |
H19 |
107.189 |
|
H18 |
C6 |
H20 |
107.189 |
|
H19 |
C6 |
H20 |
108.154 |
|
H21 |
C7 |
H22 |
107.189 |
|
H21 |
C7 |
H23 |
107.189 |
|
H22 |
C7 |
H23 |
108.154 |
|
H24 |
C8 |
H25 |
107.189 |
|
H24 |
C8 |
H26 |
107.189 |
|
H25 |
C8 |
H26 |
108.154 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.