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Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4202 0.6390 0.0000   0.5696 -0.5104 0.0000
C2 0.4202 -0.6390 0.0000   -0.5696 0.5104 0.0000
C3 0.4202 1.9152 0.0000   1.9563 0.1314 0.0000
C4 -0.4202 -1.9152 0.0000   -1.9563 -0.1314 0.0000
H5 -1.0785 0.6351 0.8742   0.4681 -1.1607 0.8742
H6 -1.0785 0.6351 -0.8742   0.4681 -1.1607 -0.8742
H7 1.0785 -0.6351 0.8742   -0.4681 1.1607 0.8742
H8 1.0785 -0.6351 -0.8742   -0.4681 1.1607 -0.8742
H9 -0.2077 2.8074 0.0000   2.7455 -0.6219 0.0000
H10 1.0640 1.9626 0.8808   2.0987 0.7610 0.8808
H11 1.0640 1.9626 -0.8808   2.0987 0.7610 -0.8808
H12 0.2077 -2.8074 0.0000   -2.7455 0.6219 0.0000
H13 -1.0640 -1.9626 0.8808   -2.0987 -0.7610 0.8808
H14 -1.0640 -1.9626 -0.8808   -2.0987 -0.7610 -0.8808
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5295 1.5281 2.5542 1.0943 1.0943 2.1526 2.1526 2.1788 2.1750 2.1750 3.5031 2.8211 2.8211
C2 1.5295 2.5542 1.5281 2.1526 2.1526 1.0943 1.0943 3.5031 2.8211 2.8211 2.1788 2.1750 2.1750
C3 1.5281 2.5542 3.9215 2.1561 2.1561 2.7752 2.7752 1.0910 1.0920 1.0920 4.7274 4.2445 4.2445
C4 2.5542 1.5281 3.9215 2.7752 2.7752 2.1561 2.1561 4.7274 4.2445 4.2445 1.0910 1.0920 1.0920
H5 1.0943 2.1526 2.1561 2.7752 1.7484 2.5031 3.0533 2.4983 2.5204 3.0712 3.7775 2.5978 3.1350
H6 1.0943 2.1526 2.1561 2.7752 1.7484 3.0533 2.5031 2.4983 3.0712 2.5204 3.7775 3.1350 2.5978
H7 2.1526 1.0943 2.7752 2.1561 2.5031 3.0533 1.7484 3.7775 2.5978 3.1350 2.4983 2.5204 3.0712
H8 2.1526 1.0943 2.7752 2.1561 3.0533 2.5031 1.7484 3.7775 3.1350 2.5978 2.4983 3.0712 2.5204
H9 2.1788 3.5031 1.0910 4.7274 2.4983 2.4983 3.7775 3.7775 1.7626 1.7626 5.6302 4.9257 4.9257
H10 2.1750 2.8211 1.0920 4.2445 2.5204 3.0712 2.5978 3.1350 1.7626 1.7617 4.9257 4.4649 4.7999
H11 2.1750 2.8211 1.0920 4.2445 3.0712 2.5204 3.1350 2.5978 1.7626 1.7617 4.9257 4.7999 4.4649
H12 3.5031 2.1788 4.7274 1.0910 3.7775 3.7775 2.4983 2.4983 5.6302 4.9257 4.9257 1.7626 1.7626
H13 2.8211 2.1750 4.2445 1.0920 2.5978 3.1350 2.5204 3.0712 4.9257 4.4649 4.7999 1.7626 1.7617
H14 2.8211 2.1750 4.2445 1.0920 3.1350 2.5978 3.0712 2.5204 4.9257 4.7999 4.4649 1.7626 1.7617
Maximum atom distance is 5.6302Å between atoms H9 and H12.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.305 C2 C1 C3 113.305
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.119 C1 C2 H8 109.119
C1 C3 H9 111.501 C1 C3 H11 111.129
C1 C3 H12 30.788 C2 C1 H5 109.119
C2 C1 H6 109.119 C2 C4 H10 17.190
C2 C4 H13 111.129 C2 C4 H14 111.129
C3 C1 H5 109.499 C3 C1 H6 109.499
C4 C2 H7 109.499 C4 C2 H8 109.499
H5 C1 H6 106.041 H7 C2 H8 106.041
H9 C3 H11 107.683 H9 C3 H12 142.289
H10 C4 H13 94.496 H10 C4 H14 114.404
H11 C3 H12 94.006 H13 C4 H14 107.530

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