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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
HF/LANL2DZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7948 |
|
0.7948 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7948 |
|
-0.7948 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4415 |
1.3679 |
|
1.3679 |
1.4415 |
-0.0000 |
| C4 |
-1.2483 |
-0.7207 |
1.3679 |
|
1.3679 |
-0.7207 |
-1.2483 |
| C5 |
1.2483 |
-0.7207 |
1.3679 |
|
1.3679 |
-0.7207 |
1.2483 |
| C6 |
0.0000 |
-1.4415 |
-1.3679 |
|
-1.3679 |
-1.4415 |
0.0000 |
| C7 |
-1.2483 |
0.7207 |
-1.3679 |
|
-1.3679 |
0.7207 |
-1.2483 |
| C8 |
1.2483 |
0.7207 |
-1.3679 |
|
-1.3679 |
0.7207 |
1.2483 |
| H9 |
0.0000 |
1.3992 |
2.4526 |
|
2.4526 |
1.3992 |
-0.0000 |
| H10 |
-0.8775 |
2.0010 |
1.0679 |
|
1.0679 |
2.0010 |
-0.8775 |
| H11 |
0.8775 |
2.0010 |
1.0679 |
|
1.0679 |
2.0010 |
0.8775 |
| H12 |
-1.2118 |
-0.6996 |
2.4526 |
|
2.4526 |
-0.6996 |
-1.2118 |
| H13 |
-1.2942 |
-1.7604 |
1.0679 |
|
1.0679 |
-1.7604 |
-1.2942 |
| H14 |
-2.1716 |
-0.2406 |
1.0679 |
|
1.0679 |
-0.2406 |
-2.1716 |
| H15 |
1.2118 |
-0.6996 |
2.4526 |
|
2.4526 |
-0.6996 |
1.2118 |
| H16 |
2.1716 |
-0.2406 |
1.0679 |
|
1.0679 |
-0.2406 |
2.1716 |
| H17 |
1.2942 |
-1.7604 |
1.0679 |
|
1.0679 |
-1.7604 |
1.2942 |
| H18 |
0.0000 |
-1.3992 |
-2.4526 |
|
-2.4526 |
-1.3992 |
0.0000 |
| H19 |
-0.8775 |
-2.0010 |
-1.0679 |
|
-1.0679 |
-2.0010 |
-0.8775 |
| H20 |
0.8775 |
-2.0010 |
-1.0679 |
|
-1.0679 |
-2.0010 |
0.8775 |
| H21 |
-1.2118 |
0.6996 |
-2.4526 |
|
-2.4526 |
0.6996 |
-1.2118 |
| H22 |
-1.2942 |
1.7604 |
-1.0679 |
|
-1.0679 |
1.7604 |
-1.2942 |
| H23 |
-2.1716 |
0.2406 |
-1.0679 |
|
-1.0679 |
0.2406 |
-2.1716 |
| H24 |
1.2118 |
0.6996 |
-2.4526 |
|
-2.4526 |
0.6996 |
1.2118 |
| H25 |
2.1716 |
0.2406 |
-1.0679 |
|
-1.0679 |
0.2406 |
2.1716 |
| H26 |
1.2942 |
1.7604 |
-1.0679 |
|
-1.0679 |
1.7604 |
1.2942 |
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 |
|
1.5896 |
1.5512 |
1.5512 |
1.5512 |
2.5991 |
2.5991 |
2.5991 |
2.1694 |
2.2019 |
2.2019 |
2.1694 |
2.2019 |
2.2019 |
2.1694 |
2.2019 |
2.2019 |
3.5361 |
2.8712 |
2.8712 |
3.5361 |
2.8712 |
2.8712 |
3.5361 |
2.8712 |
2.8712 |
| C2 |
1.5896 |
| 2.5991 |
2.5991 |
2.5991 |
1.5512 |
1.5512 |
1.5512 |
3.5361 |
2.8712 |
2.8712 |
3.5361 |
2.8712 |
2.8712 |
3.5361 |
2.8712 |
2.8712 |
2.1694 |
2.2019 |
2.2019 |
2.1694 |
2.2019 |
2.2019 |
2.1694 |
2.2019 |
2.2019 |
| C3 |
1.5512 |
2.5991 |
| 2.4967 |
2.4967 |
3.9744 |
3.0923 |
3.0923 |
1.0856 |
1.0831 |
1.0831 |
2.6887 |
3.4665 |
2.7632 |
2.6887 |
2.7632 |
3.4665 |
4.7609 |
4.3074 |
4.3074 |
4.0762 |
2.7767 |
3.4773 |
4.0762 |
3.4773 |
2.7767 |
| C4 |
1.5512 |
2.5991 |
2.4967 |
| 2.4967 |
3.0923 |
3.0923 |
3.9744 |
2.6887 |
2.7632 |
3.4665 |
1.0856 |
1.0831 |
1.0831 |
2.6887 |
3.4665 |
2.7632 |
4.0762 |
2.7767 |
3.4773 |
4.0762 |
3.4773 |
2.7767 |
4.7609 |
4.3074 |
4.3074 |
| C5 |
1.5512 |
2.5991 |
2.4967 |
2.4967 |
| 3.0923 |
3.9744 |
3.0923 |
2.6887 |
3.4665 |
2.7632 |
2.6887 |
2.7632 |
3.4665 |
1.0856 |
1.0831 |
1.0831 |
4.0762 |
3.4773 |
2.7767 |
4.7609 |
4.3074 |
4.3074 |
4.0762 |
2.7767 |
3.4773 |
| C6 |
2.5991 |
1.5512 |
3.9744 |
3.0923 |
3.0923 |
| 2.4967 |
2.4967 |
4.7609 |
4.3074 |
4.3074 |
4.0762 |
2.7767 |
3.4773 |
4.0762 |
3.4773 |
2.7767 |
1.0856 |
1.0831 |
1.0831 |
2.6887 |
3.4665 |
2.7632 |
2.6887 |
2.7632 |
3.4665 |
| C7 |
2.5991 |
1.5512 |
3.0923 |
3.0923 |
3.9744 |
2.4967 |
| 2.4967 |
4.0762 |
2.7767 |
3.4773 |
4.0762 |
3.4773 |
2.7767 |
4.7609 |
4.3074 |
4.3074 |
2.6887 |
2.7632 |
3.4665 |
1.0856 |
1.0831 |
1.0831 |
2.6887 |
3.4665 |
2.7632 |
| C8 |
2.5991 |
1.5512 |
3.0923 |
3.9744 |
3.0923 |
2.4967 |
2.4967 |
| 4.0762 |
3.4773 |
2.7767 |
4.7609 |
4.3074 |
4.3074 |
4.0762 |
2.7767 |
3.4773 |
2.6887 |
3.4665 |
2.7632 |
2.6887 |
2.7632 |
3.4665 |
1.0856 |
1.0831 |
1.0831 |
| H9 |
2.1694 |
3.5361 |
1.0856 |
2.6887 |
2.6887 |
4.7609 |
4.0762 |
4.0762 |
| 1.7463 |
1.7463 |
2.4235 |
3.6845 |
3.0533 |
2.4235 |
3.0533 |
3.6845 |
5.6474 |
4.9725 |
4.9725 |
5.1009 |
3.7683 |
4.2957 |
5.1009 |
4.2957 |
3.7683 |
| H10 |
2.2019 |
2.8712 |
1.0831 |
2.7632 |
3.4665 |
4.3074 |
2.7767 |
3.4773 |
1.7463 |
| 1.7549 |
3.0533 |
3.7844 |
2.5883 |
3.6845 |
3.7844 |
4.3433 |
4.9725 |
4.5363 |
4.8639 |
3.7683 |
2.1894 |
3.0555 |
4.2957 |
4.1180 |
3.0555 |
| H11 |
2.2019 |
2.8712 |
1.0831 |
3.4665 |
2.7632 |
4.3074 |
3.4773 |
2.7767 |
1.7463 |
1.7549 |
| 3.6845 |
4.3433 |
3.7844 |
3.0533 |
2.5883 |
3.7844 |
4.9725 |
4.8639 |
4.5363 |
4.2957 |
3.0555 |
4.1180 |
3.7683 |
3.0555 |
2.1894 |
| H12 |
2.1694 |
3.5361 |
2.6887 |
1.0856 |
2.6887 |
4.0762 |
4.0762 |
4.7609 |
2.4235 |
3.0533 |
3.6845 |
| 1.7463 |
1.7463 |
2.4235 |
3.6845 |
3.0533 |
5.1009 |
3.7683 |
4.2957 |
5.1009 |
4.2957 |
3.7683 |
5.6474 |
4.9725 |
4.9725 |
| H13 |
2.2019 |
2.8712 |
3.4665 |
1.0831 |
2.7632 |
2.7767 |
3.4773 |
4.3074 |
3.6845 |
3.7844 |
4.3433 |
1.7463 |
| 1.7549 |
3.0533 |
3.7844 |
2.5883 |
3.7683 |
2.1894 |
3.0555 |
4.2957 |
4.1180 |
3.0555 |
4.9725 |
4.5363 |
4.8639 |
| H14 |
2.2019 |
2.8712 |
2.7632 |
1.0831 |
3.4665 |
3.4773 |
2.7767 |
4.3074 |
3.0533 |
2.5883 |
3.7844 |
1.7463 |
1.7549 |
| 3.6845 |
4.3433 |
3.7844 |
4.2957 |
3.0555 |
4.1180 |
3.7683 |
3.0555 |
2.1894 |
4.9725 |
4.8639 |
4.5363 |
| H15 |
2.1694 |
3.5361 |
2.6887 |
2.6887 |
1.0856 |
4.0762 |
4.7609 |
4.0762 |
2.4235 |
3.6845 |
3.0533 |
2.4235 |
3.0533 |
3.6845 |
| 1.7463 |
1.7463 |
5.1009 |
4.2957 |
3.7683 |
5.6474 |
4.9725 |
4.9725 |
5.1009 |
3.7683 |
4.2957 |
| H16 |
2.2019 |
2.8712 |
2.7632 |
3.4665 |
1.0831 |
3.4773 |
4.3074 |
2.7767 |
3.0533 |
3.7844 |
2.5883 |
3.6845 |
3.7844 |
4.3433 |
1.7463 |
| 1.7549 |
4.2957 |
4.1180 |
3.0555 |
4.9725 |
4.5363 |
4.8639 |
3.7683 |
2.1894 |
3.0555 |
| H17 |
2.2019 |
2.8712 |
3.4665 |
2.7632 |
1.0831 |
2.7767 |
4.3074 |
3.4773 |
3.6845 |
4.3433 |
3.7844 |
3.0533 |
2.5883 |
3.7844 |
1.7463 |
1.7549 |
| 3.7683 |
3.0555 |
2.1894 |
4.9725 |
4.8639 |
4.5363 |
4.2957 |
3.0555 |
4.1180 |
| H18 |
3.5361 |
2.1694 |
4.7609 |
4.0762 |
4.0762 |
1.0856 |
2.6887 |
2.6887 |
5.6474 |
4.9725 |
4.9725 |
5.1009 |
3.7683 |
4.2957 |
5.1009 |
4.2957 |
3.7683 |
| 1.7463 |
1.7463 |
2.4235 |
3.6845 |
3.0533 |
2.4235 |
3.0533 |
3.6845 |
| H19 |
2.8712 |
2.2019 |
4.3074 |
2.7767 |
3.4773 |
1.0831 |
2.7632 |
3.4665 |
4.9725 |
4.5363 |
4.8639 |
3.7683 |
2.1894 |
3.0555 |
4.2957 |
4.1180 |
3.0555 |
1.7463 |
| 1.7549 |
3.0533 |
3.7844 |
2.5883 |
3.6845 |
3.7844 |
4.3433 |
| H20 |
2.8712 |
2.2019 |
4.3074 |
3.4773 |
2.7767 |
1.0831 |
3.4665 |
2.7632 |
4.9725 |
4.8639 |
4.5363 |
4.2957 |
3.0555 |
4.1180 |
3.7683 |
3.0555 |
2.1894 |
1.7463 |
1.7549 |
| 3.6845 |
4.3433 |
3.7844 |
3.0533 |
2.5883 |
3.7844 |
| H21 |
3.5361 |
2.1694 |
4.0762 |
4.0762 |
4.7609 |
2.6887 |
1.0856 |
2.6887 |
5.1009 |
3.7683 |
4.2957 |
5.1009 |
4.2957 |
3.7683 |
5.6474 |
4.9725 |
4.9725 |
2.4235 |
3.0533 |
3.6845 |
| 1.7463 |
1.7463 |
2.4235 |
3.6845 |
3.0533 |
| H22 |
2.8712 |
2.2019 |
2.7767 |
3.4773 |
4.3074 |
3.4665 |
1.0831 |
2.7632 |
3.7683 |
2.1894 |
3.0555 |
4.2957 |
4.1180 |
3.0555 |
4.9725 |
4.5363 |
4.8639 |
3.6845 |
3.7844 |
4.3433 |
1.7463 |
| 1.7549 |
3.0533 |
3.7844 |
2.5883 |
| H23 |
2.8712 |
2.2019 |
3.4773 |
2.7767 |
4.3074 |
2.7632 |
1.0831 |
3.4665 |
4.2957 |
3.0555 |
4.1180 |
3.7683 |
3.0555 |
2.1894 |
4.9725 |
4.8639 |
4.5363 |
3.0533 |
2.5883 |
3.7844 |
1.7463 |
1.7549 |
| 3.6845 |
4.3433 |
3.7844 |
| H24 |
3.5361 |
2.1694 |
4.0762 |
4.7609 |
4.0762 |
2.6887 |
2.6887 |
1.0856 |
5.1009 |
4.2957 |
3.7683 |
5.6474 |
4.9725 |
4.9725 |
5.1009 |
3.7683 |
4.2957 |
2.4235 |
3.6845 |
3.0533 |
2.4235 |
3.0533 |
3.6845 |
| 1.7463 |
1.7463 |
| H25 |
2.8712 |
2.2019 |
3.4773 |
4.3074 |
2.7767 |
2.7632 |
3.4665 |
1.0831 |
4.2957 |
4.1180 |
3.0555 |
4.9725 |
4.5363 |
4.8639 |
3.7683 |
2.1894 |
3.0555 |
3.0533 |
3.7844 |
2.5883 |
3.6845 |
3.7844 |
4.3433 |
1.7463 |
| 1.7549 |
| H26 |
2.8712 |
2.2019 |
2.7767 |
4.3074 |
3.4773 |
3.4665 |
2.7632 |
1.0831 |
3.7683 |
3.0555 |
2.1894 |
4.9725 |
4.8639 |
4.5363 |
4.2957 |
3.0555 |
4.1180 |
3.6845 |
4.3433 |
3.7844 |
3.0533 |
2.5883 |
3.7844 |
1.7463 |
1.7549 |
|
Maximum atom distance is 5.6474Å
between atoms H12 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
111.682 |
|
C1 |
C2 |
C7 |
111.682 |
|
C1 |
C2 |
C8 |
111.682 |
|
C2 |
C1 |
C3 |
111.682 |
|
C2 |
C1 |
C4 |
111.682 |
|
C2 |
C1 |
C5 |
111.682 |
|
C3 |
C1 |
C4 |
107.173 |
|
C3 |
C1 |
C5 |
107.173 |
|
C4 |
C1 |
C5 |
107.173 |
|
C6 |
C2 |
C7 |
107.173 |
|
C6 |
C2 |
C8 |
107.173 |
|
C7 |
C2 |
C8 |
107.173 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
109.453 |
|
C1 |
C3 |
H10 |
112.194 |
|
C1 |
C3 |
H11 |
112.194 |
|
C1 |
C4 |
H12 |
109.453 |
|
C1 |
C4 |
H13 |
112.194 |
|
C1 |
C4 |
H14 |
112.194 |
|
C1 |
C5 |
H15 |
109.453 |
|
C1 |
C5 |
H16 |
112.194 |
|
C1 |
C5 |
H17 |
112.194 |
|
C2 |
C6 |
H18 |
109.453 |
|
C2 |
C6 |
H19 |
112.194 |
|
C2 |
C6 |
H20 |
112.194 |
|
C2 |
C7 |
H21 |
109.453 |
|
C2 |
C7 |
H22 |
112.194 |
|
C2 |
C7 |
H23 |
112.194 |
|
C2 |
C8 |
H24 |
109.453 |
|
C2 |
C8 |
H25 |
112.194 |
|
C2 |
C8 |
H26 |
112.194 |
|
H9 |
C3 |
H10 |
107.269 |
|
H9 |
C3 |
H11 |
107.269 |
|
H10 |
C3 |
H11 |
108.226 |
|
H12 |
C4 |
H13 |
107.269 |
|
H12 |
C4 |
H14 |
107.269 |
|
H13 |
C4 |
H14 |
108.226 |
|
H15 |
C5 |
H16 |
107.269 |
|
H15 |
C5 |
H17 |
107.269 |
|
H16 |
C5 |
H17 |
108.226 |
|
H18 |
C6 |
H19 |
107.269 |
|
H18 |
C6 |
H20 |
107.269 |
|
H19 |
C6 |
H20 |
108.226 |
|
H21 |
C7 |
H22 |
107.269 |
|
H21 |
C7 |
H23 |
107.269 |
|
H22 |
C7 |
H23 |
108.226 |
|
H24 |
C8 |
H25 |
107.269 |
|
H24 |
C8 |
H26 |
107.269 |
|
H25 |
C8 |
H26 |
108.226 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.