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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.
picture of Propane, 2,2-dimethyl-
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.