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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

M06-2X/3-21G*


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 0.8892 0.8892 0.8892   -0.5920 0.8891 1.2605
C3 -0.8892 -0.8892 0.8892   0.6128 0.8891 -1.2709
C4 -0.8892 0.8892 -0.8892   0.9778 -0.8891 0.4756
C5 0.8892 -0.8892 -0.8892   -0.9986 -0.8891 -0.4652
H6 1.5295 0.2710 1.5295   -1.2913 1.5293 0.9396
H7 1.5295 1.5295 0.2710   -1.0330 0.2710 2.1754
H8 0.2710 1.5295 1.5295   0.1073 1.5293 1.6053
H9 -1.5295 -1.5295 0.2710   1.0394 0.2710 -2.1786
H10 -0.2710 -1.5295 1.5295   -0.0715 1.5293 -1.6232
H11 -1.5295 -0.2710 1.5295   1.3271 1.5293 -0.9575
H12 -1.5295 0.2710 -1.5295   1.4089 -1.5293 -0.4105
H13 -1.5295 1.5295 -0.2710   1.6966 -0.2710 0.8106
H14 -0.2710 1.5295 -1.5295   0.5563 -1.5293 1.3808
H15 1.5295 -1.5295 -0.2710   -1.7029 -0.2710 -0.8075
H16 0.2710 -1.5295 -1.5295   -0.5921 -1.5293 -1.3629
H17 1.5295 -0.2710 -1.5295   -1.4447 -1.5293 0.4284
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5401 1.5401 1.5401 1.5401 2.1799 2.1799 2.1799 2.1799 2.1799 2.1799 2.1799 2.1799 2.1799 2.1799 2.1799 2.1799
C2 1.5401 2.5150 2.5150 2.5150 1.0964 1.0964 1.0964 3.4759 2.7579 2.7579 3.4759 2.7579 2.7579 2.7579 3.4759 2.7579
C3 1.5401 2.5150 2.5150 2.5150 2.7579 3.4759 2.7579 1.0964 1.0964 1.0964 2.7579 2.7579 3.4759 2.7579 2.7579 3.4759
C4 1.5401 2.5150 2.5150 2.5150 3.4759 2.7579 2.7579 2.7579 3.4759 2.7579 1.0964 1.0964 1.0964 3.4759 2.7579 2.7579
C5 1.5401 2.5150 2.5150 2.5150 2.7579 2.7579 3.4759 2.7579 2.7579 3.4759 2.7579 3.4759 2.7579 1.0964 1.0964 1.0964
H6 2.1799 1.0964 2.7579 3.4759 2.7579 1.7797 1.7797 3.7659 2.5462 3.1066 4.3260 3.7659 3.7659 2.5462 3.7659 3.1066
H7 2.1799 1.0964 3.4759 2.7579 2.7579 1.7797 1.7797 4.3260 3.7659 3.7659 3.7659 3.1066 2.5462 3.1066 3.7659 2.5462
H8 2.1799 1.0964 2.7579 2.7579 3.4759 1.7797 1.7797 3.7659 3.1066 2.5462 3.7659 2.5462 3.1066 3.7659 4.3260 3.7659
H9 2.1799 3.4759 1.0964 2.7579 2.7579 3.7659 4.3260 3.7659 1.7797 1.7797 2.5462 3.1066 3.7659 3.1066 2.5462 3.7659
H10 2.1799 2.7579 1.0964 3.4759 2.7579 2.5462 3.7659 3.1066 1.7797 1.7797 3.7659 3.7659 4.3260 2.5462 3.1066 3.7659
H11 2.1799 2.7579 1.0964 2.7579 3.4759 3.1066 3.7659 2.5462 1.7797 1.7797 3.1066 2.5462 3.7659 3.7659 3.7659 4.3260
H12 2.1799 3.4759 2.7579 1.0964 2.7579 4.3260 3.7659 3.7659 2.5462 3.7659 3.1066 1.7797 1.7797 3.7659 2.5462 3.1066
H13 2.1799 2.7579 2.7579 1.0964 3.4759 3.7659 3.1066 2.5462 3.1066 3.7659 2.5462 1.7797 1.7797 4.3260 3.7659 3.7659
H14 2.1799 2.7579 3.4759 1.0964 2.7579 3.7659 2.5462 3.1066 3.7659 4.3260 3.7659 1.7797 1.7797 3.7659 3.1066 2.5462
H15 2.1799 2.7579 2.7579 3.4759 1.0964 2.5462 3.1066 3.7659 3.1066 2.5462 3.7659 3.7659 4.3260 3.7659 1.7797 1.7797
H16 2.1799 3.4759 2.7579 2.7579 1.0964 3.7659 3.7659 4.3260 2.5462 3.1066 3.7659 2.5462 3.7659 3.1066 1.7797 1.7797
H17 2.1799 2.7579 3.4759 2.7579 1.0964 3.1066 2.5462 3.7659 3.7659 3.7659 4.3260 3.1066 3.7659 2.5462 1.7797 1.7797
Maximum atom distance is 4.3260Å 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 110.413 C1 C2 H7 110.413
C1 C2 H8 110.413 C1 C3 H9 110.413
C1 C3 H10 110.413 C1 C3 H11 110.413
C1 C4 H12 110.413 C1 C4 H13 110.413
C1 C4 H14 110.413 C1 C5 H15 110.413
C1 C5 H16 110.413 C1 C5 H17 110.413
H6 C2 H7 108.513 H6 C2 H8 108.513
H7 C2 H8 108.513 H9 C3 H10 108.513
H9 C3 H11 108.513 H10 C3 H11 108.513
H12 C4 H13 108.513 H12 C4 H14 108.513
H13 C4 H14 108.513 H15 C5 H16 108.513
H15 C5 H17 108.513 H16 C5 H17 108.513

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.