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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

B2PLYP=FULLultrafine/cc-pVTZ


Point group is C2h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.4203 0.6359 0.0000
C2 -0.4203 -0.6359 0.0000
C3 -0.4203 1.9068 0.0000
C4 0.4203 -1.9068 0.0000
H5 1.0760 0.6306 0.8728
H6 1.0760 0.6306 -0.8728
H7 -1.0760 -0.6306 0.8728
H8 -1.0760 -0.6306 -0.8728
H9 0.2030 2.7989 0.0000
H10 -0.2030 -2.7989 0.0000
H11 -1.0624 1.9498 -0.8790
H12 -1.0624 1.9498 0.8790
H13 1.0624 -1.9498 -0.8790
H14 1.0624 -1.9498 0.8790
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5245 1.5237 2.5427 1.0917 1.0917 2.1458 2.1458 2.1739 3.4909 2.1673 2.1673 2.8055 2.8055
C2 1.5245 2.5427 1.5237 2.1458 2.1458 1.0917 1.0917 3.4909 2.1739 2.8055 2.8055 2.1673 2.1673
C3 1.5237 2.5427 3.9051 2.1516 2.1516 2.7622 2.7622 1.0883 4.7107 1.0895 1.0895 4.2242 4.2242
C4 2.5427 1.5237 3.9051 2.7622 2.7622 2.1516 2.1516 4.7107 1.0883 4.2242 4.2242 1.0895 1.0895
H5 1.0917 2.1458 2.1516 2.7622 1.7457 2.4943 3.0445 2.4951 3.7629 3.0631 2.5126 3.1189 2.5804
H6 1.0917 2.1458 2.1516 2.7622 1.7457 3.0445 2.4943 2.4951 3.7629 2.5126 3.0631 2.5804 3.1189
H7 2.1458 1.0917 2.7622 2.1516 2.4943 3.0445 1.7457 3.7629 2.4951 3.1189 2.5804 3.0631 2.5126
H8 2.1458 1.0917 2.7622 2.1516 3.0445 2.4943 1.7457 3.7629 2.4951 2.5804 3.1189 2.5126 3.0631
H9 2.1739 3.4909 1.0883 4.7107 2.4951 2.4951 3.7629 3.7629 5.6125 1.7593 1.7593 4.9052 4.9052
H10 3.4909 2.1739 4.7107 1.0883 3.7629 3.7629 2.4951 2.4951 5.6125 4.9052 4.9052 1.7593 1.7593
H11 2.1673 2.8055 1.0895 4.2242 3.0631 2.5126 3.1189 2.5804 1.7593 4.9052 1.7581 4.4409 4.7762
H12 2.1673 2.8055 1.0895 4.2242 2.5126 3.0631 2.5804 3.1189 1.7593 4.9052 1.7581 4.7762 4.4409
H13 2.8055 2.1673 4.2242 1.0895 3.1189 2.5804 3.0631 2.5126 4.9052 1.7593 4.4409 4.7762 1.7581
H14 2.8055 2.1673 4.2242 1.0895 2.5804 3.1189 2.5126 3.0631 4.9052 1.7593 4.7762 4.4409 1.7581
Maximum atom distance is 5.6125Å between atoms H9 and H10.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.060 C2 C1 C3 113.060
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.090 C1 C2 H8 109.090
C1 C3 H9 111.579 C1 C3 H11 110.982
C1 C3 H12 110.982 C2 C1 H5 109.090
C2 C1 H6 109.090 C2 C4 H10 111.579
C2 C4 H13 110.982 C2 C4 H14 110.982
C3 C1 H5 109.599 C3 C1 H6 109.599
C4 C2 H7 109.599 C4 C2 H8 109.599
H5 C1 H6 106.167 H7 C2 H8 106.167
H9 C3 H11 107.773 H9 C3 H12 107.773
H10 C4 H13 107.773 H10 C4 H14 107.773
H11 C3 H12 107.578 H13 C4 H14 107.578

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