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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

CCD/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4238 0.6400 0.0000   0.5694 -0.5147 0.0000
C2 0.4238 -0.6400 0.0000   -0.5694 0.5147 0.0000
C3 0.4238 1.9187 0.0000   1.9605 0.1321 0.0000
C4 -0.4238 -1.9187 0.0000   -1.9605 -0.1321 0.0000
H5 -1.0891 0.6349 0.8863   0.4649 -1.1718 0.8863
H6 -1.0891 0.6349 -0.8863   0.4649 -1.1718 -0.8863
H7 1.0891 -0.6349 0.8863   -0.4649 1.1718 0.8863
H8 1.0891 -0.6349 -0.8863   -0.4649 1.1718 -0.8863
H9 -0.2092 2.8239 0.0000   2.7608 -0.6291 0.0000
H10 1.0753 1.9608 0.8925   2.0996 0.7699 0.8925
H11 1.0753 1.9608 -0.8925   2.0996 0.7699 -0.8925
H12 0.2092 -2.8239 0.0000   -2.7608 0.6291 0.0000
H13 -1.0753 -1.9608 0.8925   -2.0996 -0.7699 0.8925
H14 -1.0753 -1.9608 -0.8925   -2.0996 -0.7699 -0.8925
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5351 1.5341 2.5586 1.1082 1.1082 2.1678 2.1678 2.1944 2.1882 2.1882 3.5212 2.8258 2.8258
C2 1.5351 2.5586 1.5341 2.1678 2.1678 1.1082 1.1082 3.5212 2.8258 2.8258 2.1944 2.1882 2.1882
C3 1.5341 2.5586 3.9298 2.1731 2.1731 2.7837 2.7837 1.1045 1.1058 1.1058 4.7474 4.2537 4.2537
C4 2.5586 1.5341 3.9298 2.7837 2.7837 2.1731 2.1731 4.7474 4.2537 4.2537 1.1045 1.1058 1.1058
H5 1.1082 2.1678 2.1731 2.7837 1.7725 2.5213 3.0820 2.5202 2.5382 3.0995 3.7992 2.5958 3.1468
H6 1.1082 2.1678 2.1731 2.7837 1.7725 3.0820 2.5213 2.5202 3.0995 2.5382 3.7992 3.1468 2.5958
H7 2.1678 1.1082 2.7837 2.1731 2.5213 3.0820 1.7725 3.7992 2.5958 3.1468 2.5202 2.5382 3.0995
H8 2.1678 1.1082 2.7837 2.1731 3.0820 2.5213 1.7725 3.7992 3.1468 2.5958 2.5202 3.0995 2.5382
H9 2.1944 3.5212 1.1045 4.7474 2.5202 2.5202 3.7992 3.7992 1.7864 1.7864 5.6632 4.9437 4.9437
H10 2.1882 2.8258 1.1058 4.2537 2.5382 3.0995 2.5958 3.1468 1.7864 1.7851 4.9437 4.4726 4.8157
H11 2.1882 2.8258 1.1058 4.2537 3.0995 2.5382 3.1468 2.5958 1.7864 1.7851 4.9437 4.8157 4.4726
H12 3.5212 2.1944 4.7474 1.1045 3.7992 3.7992 2.5202 2.5202 5.6632 4.9437 4.9437 1.7864 1.7864
H13 2.8258 2.1882 4.2537 1.1058 2.5958 3.1468 2.5382 3.0995 4.9437 4.4726 4.8157 1.7864 1.7851
H14 2.8258 2.1882 4.2537 1.1058 3.1468 2.5958 3.0995 2.5382 4.9437 4.8157 4.4726 1.7864 1.7851
Maximum atom distance is 5.6632Å 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 112.953 C2 C1 C3 112.953
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.126 C1 C2 H8 109.126
C1 C3 H9 111.502 C1 C3 H11 110.932
C1 C3 H12 30.945 C2 C1 H5 109.126
C2 C1 H6 109.126 C2 C4 H10 17.274
C2 C4 H13 110.932 C2 C4 H14 110.932
C3 C1 H5 109.602 C3 C1 H6 109.602
C4 C2 H7 109.602 C4 C2 H8 109.602
H5 C1 H6 106.205 H7 C2 H8 106.205
H9 C3 H11 107.840 H9 C3 H12 142.447
H10 C4 H13 94.188 H10 C4 H14 114.314
H11 C3 H12 93.710 H13 C4 H14 107.632

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