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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 C5H12 (Propane, 2,2-dimethyl-)
1A1 TD
1910171554
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3 INChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is Td
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.8839 |
0.8839 |
0.8839 |
|
0.8839 |
0.8839 |
0.8839 |
| C3 |
-0.8839 |
-0.8839 |
0.8839 |
|
0.8839 |
-0.8839 |
-0.8839 |
| C4 |
-0.8839 |
0.8839 |
-0.8839 |
|
-0.8839 |
0.8839 |
-0.8839 |
| C5 |
0.8839 |
-0.8839 |
-0.8839 |
|
-0.8839 |
-0.8839 |
0.8839 |
| H6 |
1.5260 |
0.2755 |
1.5260 |
|
1.5260 |
0.2755 |
1.5260 |
| H7 |
1.5260 |
1.5260 |
0.2755 |
|
0.2755 |
1.5260 |
1.5260 |
| H8 |
0.2755 |
1.5260 |
1.5260 |
|
1.5260 |
1.5260 |
0.2755 |
| H9 |
-1.5260 |
-1.5260 |
0.2755 |
|
0.2755 |
-1.5260 |
-1.5260 |
| H10 |
-0.2755 |
-1.5260 |
1.5260 |
|
1.5260 |
-1.5260 |
-0.2755 |
| H11 |
-1.5260 |
-0.2755 |
1.5260 |
|
1.5260 |
-0.2755 |
-1.5260 |
| H12 |
-1.5260 |
0.2755 |
-1.5260 |
|
-1.5260 |
0.2755 |
-1.5260 |
| H13 |
-1.5260 |
1.5260 |
-0.2755 |
|
-0.2755 |
1.5260 |
-1.5260 |
| H14 |
-0.2755 |
1.5260 |
-1.5260 |
|
-1.5260 |
1.5260 |
-0.2755 |
| H15 |
1.5260 |
-1.5260 |
-0.2755 |
|
-0.2755 |
-1.5260 |
1.5260 |
| H16 |
0.2755 |
-1.5260 |
-1.5260 |
|
-1.5260 |
-1.5260 |
0.2755 |
| H17 |
1.5260 |
-0.2755 |
-1.5260 |
|
-1.5260 |
-0.2755 |
1.5260 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5310 |
1.5310 |
1.5310 |
1.5310 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
2.1757 |
| C2 |
1.5310 |
| 2.5001 |
2.5001 |
2.5001 |
1.0931 |
1.0931 |
1.0931 |
3.4621 |
2.7504 |
2.7504 |
3.4621 |
2.7504 |
2.7504 |
2.7504 |
3.4621 |
2.7504 |
| C3 |
1.5310 |
2.5001 |
| 2.5001 |
2.5001 |
2.7504 |
3.4621 |
2.7504 |
1.0931 |
1.0931 |
1.0931 |
2.7504 |
2.7504 |
3.4621 |
2.7504 |
2.7504 |
3.4621 |
| C4 |
1.5310 |
2.5001 |
2.5001 |
| 2.5001 |
3.4621 |
2.7504 |
2.7504 |
2.7504 |
3.4621 |
2.7504 |
1.0931 |
1.0931 |
1.0931 |
3.4621 |
2.7504 |
2.7504 |
| C5 |
1.5310 |
2.5001 |
2.5001 |
2.5001 |
| 2.7504 |
2.7504 |
3.4621 |
2.7504 |
2.7504 |
3.4621 |
2.7504 |
3.4621 |
2.7504 |
1.0931 |
1.0931 |
1.0931 |
| H6 |
2.1757 |
1.0931 |
2.7504 |
3.4621 |
2.7504 |
| 1.7685 |
1.7685 |
3.7583 |
2.5478 |
3.1014 |
4.3163 |
3.7583 |
3.7583 |
2.5478 |
3.7583 |
3.1014 |
| H7 |
2.1757 |
1.0931 |
3.4621 |
2.7504 |
2.7504 |
1.7685 |
| 1.7685 |
4.3163 |
3.7583 |
3.7583 |
3.7583 |
3.1014 |
2.5478 |
3.1014 |
3.7583 |
2.5478 |
| H8 |
2.1757 |
1.0931 |
2.7504 |
2.7504 |
3.4621 |
1.7685 |
1.7685 |
| 3.7583 |
3.1014 |
2.5478 |
3.7583 |
2.5478 |
3.1014 |
3.7583 |
4.3163 |
3.7583 |
| H9 |
2.1757 |
3.4621 |
1.0931 |
2.7504 |
2.7504 |
3.7583 |
4.3163 |
3.7583 |
| 1.7685 |
1.7685 |
2.5478 |
3.1014 |
3.7583 |
3.1014 |
2.5478 |
3.7583 |
| H10 |
2.1757 |
2.7504 |
1.0931 |
3.4621 |
2.7504 |
2.5478 |
3.7583 |
3.1014 |
1.7685 |
| 1.7685 |
3.7583 |
3.7583 |
4.3163 |
2.5478 |
3.1014 |
3.7583 |
| H11 |
2.1757 |
2.7504 |
1.0931 |
2.7504 |
3.4621 |
3.1014 |
3.7583 |
2.5478 |
1.7685 |
1.7685 |
| 3.1014 |
2.5478 |
3.7583 |
3.7583 |
3.7583 |
4.3163 |
| H12 |
2.1757 |
3.4621 |
2.7504 |
1.0931 |
2.7504 |
4.3163 |
3.7583 |
3.7583 |
2.5478 |
3.7583 |
3.1014 |
| 1.7685 |
1.7685 |
3.7583 |
2.5478 |
3.1014 |
| H13 |
2.1757 |
2.7504 |
2.7504 |
1.0931 |
3.4621 |
3.7583 |
3.1014 |
2.5478 |
3.1014 |
3.7583 |
2.5478 |
1.7685 |
| 1.7685 |
4.3163 |
3.7583 |
3.7583 |
| H14 |
2.1757 |
2.7504 |
3.4621 |
1.0931 |
2.7504 |
3.7583 |
2.5478 |
3.1014 |
3.7583 |
4.3163 |
3.7583 |
1.7685 |
1.7685 |
| 3.7583 |
3.1014 |
2.5478 |
| H15 |
2.1757 |
2.7504 |
2.7504 |
3.4621 |
1.0931 |
2.5478 |
3.1014 |
3.7583 |
3.1014 |
2.5478 |
3.7583 |
3.7583 |
4.3163 |
3.7583 |
| 1.7685 |
1.7685 |
| H16 |
2.1757 |
3.4621 |
2.7504 |
2.7504 |
1.0931 |
3.7583 |
3.7583 |
4.3163 |
2.5478 |
3.1014 |
3.7583 |
2.5478 |
3.7583 |
3.1014 |
1.7685 |
| 1.7685 |
| H17 |
2.1757 |
2.7504 |
3.4621 |
2.7504 |
1.0931 |
3.1014 |
2.5478 |
3.7583 |
3.7583 |
3.7583 |
4.3163 |
3.1014 |
3.7583 |
2.5478 |
1.7685 |
1.7685 |
|
Maximum atom distance is 4.3163Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
109.471 |
|
C2 |
C1 |
C4 |
109.471 |
|
C2 |
C1 |
C5 |
109.471 |
|
C3 |
C1 |
C4 |
109.471 |
|
C3 |
C1 |
C5 |
109.471 |
|
C4 |
C1 |
C5 |
109.471 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.917 |
|
C1 |
C2 |
H7 |
110.917 |
|
C1 |
C2 |
H8 |
110.917 |
|
C1 |
C3 |
H9 |
110.917 |
|
C1 |
C3 |
H10 |
110.917 |
|
C1 |
C3 |
H11 |
110.917 |
|
C1 |
C4 |
H12 |
110.917 |
|
C1 |
C4 |
H13 |
110.917 |
|
C1 |
C4 |
H14 |
110.917 |
|
C1 |
C5 |
H15 |
110.917 |
|
C1 |
C5 |
H16 |
110.917 |
|
C1 |
C5 |
H17 |
110.917 |
|
H6 |
C2 |
H7 |
107.988 |
|
H6 |
C2 |
H8 |
107.988 |
|
H7 |
C2 |
H8 |
107.988 |
|
H9 |
C3 |
H10 |
107.988 |
|
H9 |
C3 |
H11 |
107.988 |
|
H10 |
C3 |
H11 |
107.988 |
|
H12 |
C4 |
H13 |
107.988 |
|
H12 |
C4 |
H14 |
107.988 |
|
H13 |
C4 |
H14 |
107.988 |
|
H15 |
C5 |
H16 |
107.988 |
|
H15 |
C5 |
H17 |
107.988 |
|
H16 |
C5 |
H17 |
107.988 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.