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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
PBEPBE/Def2TZVPP
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 |
0.8878 |
0.8878 |
0.8878 |
|
-0.4063 |
-1.2103 |
-0.6262 |
| C3 |
-0.8878 |
-0.8878 |
0.8878 |
|
1.2489 |
-0.0434 |
-0.3071 |
| C4 |
-0.8878 |
0.8878 |
-0.8878 |
|
-0.2640 |
0.0434 |
1.7845 |
| C5 |
0.8878 |
-0.8878 |
-0.8878 |
|
-0.5786 |
1.2103 |
-0.8512 |
| H6 |
1.5349 |
0.2777 |
1.5349 |
|
-0.2278 |
-1.2662 |
-1.9027 |
| H7 |
1.5349 |
1.5349 |
0.2777 |
|
-1.2991 |
-1.2048 |
-0.4218 |
| H8 |
0.2777 |
1.5349 |
1.5349 |
|
-0.0051 |
-2.0924 |
-0.0366 |
| H9 |
-1.5349 |
-1.5349 |
0.2777 |
|
1.5627 |
0.8126 |
0.1298 |
| H10 |
-0.2777 |
-1.5349 |
1.5349 |
|
1.4619 |
-0.0750 |
-1.5769 |
| H11 |
-1.5349 |
-0.2777 |
1.5349 |
|
1.6847 |
-0.9012 |
0.2892 |
| H12 |
-1.5349 |
0.2777 |
-1.5349 |
|
0.0181 |
0.9012 |
2.2650 |
| H13 |
-1.5349 |
1.5349 |
-0.2777 |
|
0.1401 |
-0.8126 |
2.4243 |
| H14 |
-0.2777 |
1.5349 |
-1.5349 |
|
-1.1538 |
0.0750 |
2.0391 |
| H15 |
1.5349 |
-1.5349 |
-0.2777 |
|
-0.4037 |
1.2048 |
-2.1324 |
| H16 |
0.2777 |
-1.5349 |
-1.5349 |
|
-0.3030 |
2.0924 |
-0.4256 |
| H17 |
1.5349 |
-0.2777 |
-1.5349 |
|
-1.4750 |
1.2662 |
-0.6515 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5377 |
1.5377 |
1.5377 |
1.5377 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
2.1883 |
| C2 |
1.5377 |
| 2.5110 |
2.5110 |
2.5110 |
1.0998 |
1.0998 |
1.0998 |
3.4800 |
2.7652 |
2.7652 |
3.4800 |
2.7652 |
2.7652 |
2.7652 |
3.4800 |
2.7652 |
| C3 |
1.5377 |
2.5110 |
| 2.5110 |
2.5110 |
2.7652 |
3.4800 |
2.7652 |
1.0998 |
1.0998 |
1.0998 |
2.7652 |
2.7652 |
3.4800 |
2.7652 |
2.7652 |
3.4800 |
| C4 |
1.5377 |
2.5110 |
2.5110 |
| 2.5110 |
3.4800 |
2.7652 |
2.7652 |
2.7652 |
3.4800 |
2.7652 |
1.0998 |
1.0998 |
1.0998 |
3.4800 |
2.7652 |
2.7652 |
| C5 |
1.5377 |
2.5110 |
2.5110 |
2.5110 |
| 2.7652 |
2.7652 |
3.4800 |
2.7652 |
2.7652 |
3.4800 |
2.7652 |
3.4800 |
2.7652 |
1.0998 |
1.0998 |
1.0998 |
| H6 |
2.1883 |
1.0998 |
2.7652 |
3.4800 |
2.7652 |
| 1.7779 |
1.7779 |
3.7801 |
2.5634 |
3.1196 |
4.3413 |
3.7801 |
3.7801 |
2.5634 |
3.7801 |
3.1196 |
| H7 |
2.1883 |
1.0998 |
3.4800 |
2.7652 |
2.7652 |
1.7779 |
| 1.7779 |
4.3413 |
3.7801 |
3.7801 |
3.7801 |
3.1196 |
2.5634 |
3.1196 |
3.7801 |
2.5634 |
| H8 |
2.1883 |
1.0998 |
2.7652 |
2.7652 |
3.4800 |
1.7779 |
1.7779 |
| 3.7801 |
3.1196 |
2.5634 |
3.7801 |
2.5634 |
3.1196 |
3.7801 |
4.3413 |
3.7801 |
| H9 |
2.1883 |
3.4800 |
1.0998 |
2.7652 |
2.7652 |
3.7801 |
4.3413 |
3.7801 |
| 1.7779 |
1.7779 |
2.5634 |
3.1196 |
3.7801 |
3.1196 |
2.5634 |
3.7801 |
| H10 |
2.1883 |
2.7652 |
1.0998 |
3.4800 |
2.7652 |
2.5634 |
3.7801 |
3.1196 |
1.7779 |
| 1.7779 |
3.7801 |
3.7801 |
4.3413 |
2.5634 |
3.1196 |
3.7801 |
| H11 |
2.1883 |
2.7652 |
1.0998 |
2.7652 |
3.4800 |
3.1196 |
3.7801 |
2.5634 |
1.7779 |
1.7779 |
| 3.1196 |
2.5634 |
3.7801 |
3.7801 |
3.7801 |
4.3413 |
| H12 |
2.1883 |
3.4800 |
2.7652 |
1.0998 |
2.7652 |
4.3413 |
3.7801 |
3.7801 |
2.5634 |
3.7801 |
3.1196 |
| 1.7779 |
1.7779 |
3.7801 |
2.5634 |
3.1196 |
| H13 |
2.1883 |
2.7652 |
2.7652 |
1.0998 |
3.4800 |
3.7801 |
3.1196 |
2.5634 |
3.1196 |
3.7801 |
2.5634 |
1.7779 |
| 1.7779 |
4.3413 |
3.7801 |
3.7801 |
| H14 |
2.1883 |
2.7652 |
3.4800 |
1.0998 |
2.7652 |
3.7801 |
2.5634 |
3.1196 |
3.7801 |
4.3413 |
3.7801 |
1.7779 |
1.7779 |
| 3.7801 |
3.1196 |
2.5634 |
| H15 |
2.1883 |
2.7652 |
2.7652 |
3.4800 |
1.0998 |
2.5634 |
3.1196 |
3.7801 |
3.1196 |
2.5634 |
3.7801 |
3.7801 |
4.3413 |
3.7801 |
| 1.7779 |
1.7779 |
| H16 |
2.1883 |
3.4800 |
2.7652 |
2.7652 |
1.0998 |
3.7801 |
3.7801 |
4.3413 |
2.5634 |
3.1196 |
3.7801 |
2.5634 |
3.7801 |
3.1196 |
1.7779 |
| 1.7779 |
| H17 |
2.1883 |
2.7652 |
3.4800 |
2.7652 |
1.0998 |
3.1196 |
2.5634 |
3.7801 |
3.7801 |
3.7801 |
4.3413 |
3.1196 |
3.7801 |
2.5634 |
1.7779 |
1.7779 |
|
Maximum atom distance is 4.3413Å
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 |
111.047 |
|
C1 |
C2 |
H7 |
111.047 |
|
C1 |
C2 |
H8 |
111.047 |
|
C1 |
C3 |
H9 |
111.047 |
|
C1 |
C3 |
H10 |
111.047 |
|
C1 |
C3 |
H11 |
111.047 |
|
C1 |
C4 |
H12 |
111.047 |
|
C1 |
C4 |
H13 |
111.047 |
|
C1 |
C4 |
H14 |
111.047 |
|
C1 |
C5 |
H15 |
111.047 |
|
C1 |
C5 |
H16 |
111.047 |
|
C1 |
C5 |
H17 |
111.047 |
|
H6 |
C2 |
H7 |
107.851 |
|
H6 |
C2 |
H8 |
107.851 |
|
H7 |
C2 |
H8 |
107.851 |
|
H9 |
C3 |
H10 |
107.851 |
|
H9 |
C3 |
H11 |
107.851 |
|
H10 |
C3 |
H11 |
107.851 |
|
H12 |
C4 |
H13 |
107.851 |
|
H12 |
C4 |
H14 |
107.851 |
|
H13 |
C4 |
H14 |
107.851 |
|
H15 |
C5 |
H16 |
107.851 |
|
H15 |
C5 |
H17 |
107.851 |
|
H16 |
C5 |
H17 |
107.851 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.