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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

MP2=FULL/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4218 0.6360 0.0000   0.6923 -0.3211 0.0000
C2 0.4218 -0.6360 0.0000   -0.6923 0.3211 0.0000
C3 0.4218 1.9077 0.0000   1.8223 0.7046 0.0000
C4 -0.4218 -1.9077 0.0000   -1.8223 -0.7046 0.0000
H5 -1.0789 0.6297 0.8776   0.7851 -0.9716 0.8776
H6 -1.0789 0.6297 -0.8776   0.7851 -0.9716 -0.8776
H7 1.0789 -0.6297 0.8776   -0.7851 0.9716 0.8776
H8 1.0789 -0.6297 -0.8776   -0.7851 0.9716 -0.8776
H9 -0.2025 2.8047 0.0000   2.8031 0.2226 0.0000
H10 1.0654 1.9487 0.8829   1.7658 1.3470 0.8829
H11 1.0654 1.9487 -0.8829   1.7658 1.3470 -0.8829
H12 0.2025 -2.8047 0.0000   -2.8031 -0.2226 0.0000
H13 -1.0654 -1.9487 0.8829   -1.7658 -1.3470 0.8829
H14 -1.0654 -1.9487 -0.8829   -1.7658 -1.3470 -0.8829
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5264 1.5261 2.5437 1.0963 1.0963 2.1504 2.1504 2.1797 2.1713 2.1713 3.4969 2.8061 2.8061
C2 1.5264 2.5437 1.5261 2.1504 2.1504 1.0963 1.0963 3.4969 2.8061 2.8061 2.1797 2.1713 2.1713
C3 1.5261 2.5437 3.9076 2.1577 2.1577 2.7641 2.7641 1.0928 1.0934 1.0934 4.7175 4.2265 4.2265
C4 2.5437 1.5261 3.9076 2.7641 2.7641 2.1577 2.1577 4.7175 4.2265 4.2265 1.0928 1.0934 1.0934
H5 1.0963 2.1504 2.1577 2.7641 1.7552 2.4983 3.0533 2.5038 2.5175 3.0720 3.7692 2.5784 3.1221
H6 1.0963 2.1504 2.1577 2.7641 1.7552 3.0533 2.4983 2.5038 3.0720 2.5175 3.7692 3.1221 2.5784
H7 2.1504 1.0963 2.7641 2.1577 2.4983 3.0533 1.7552 3.7692 2.5784 3.1221 2.5038 2.5175 3.0720
H8 2.1504 1.0963 2.7641 2.1577 3.0533 2.4983 1.7552 3.7692 3.1221 2.5784 2.5038 3.0720 2.5175
H9 2.1797 3.4969 1.0928 4.7175 2.5038 2.5038 3.7692 3.7692 1.7663 1.7663 5.6239 4.9111 4.9111
H10 2.1713 2.8061 1.0934 4.2265 2.5175 3.0720 2.5784 3.1221 1.7663 1.7659 4.9111 4.4418 4.7800
H11 2.1713 2.8061 1.0934 4.2265 3.0720 2.5175 3.1221 2.5784 1.7663 1.7659 4.9111 4.7800 4.4418
H12 3.4969 2.1797 4.7175 1.0928 3.7692 3.7692 2.5038 2.5038 5.6239 4.9111 4.9111 1.7663 1.7663
H13 2.8061 2.1713 4.2265 1.0934 2.5784 3.1221 2.5175 3.0720 4.9111 4.4418 4.7800 1.7663 1.7659
H14 2.8061 2.1713 4.2265 1.0934 3.1221 2.5784 3.0720 2.5175 4.9111 4.7800 4.4418 1.7663 1.7659
Maximum atom distance is 5.6239Å 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 112.885 C2 C1 C3 112.885
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.052 C1 C2 H8 109.052
C1 C3 H9 111.599 C1 C3 H11 110.892
C1 C3 H12 30.895 C2 C1 H5 109.052
C2 C1 H6 109.052 C2 C4 H10 17.280
C2 C4 H13 110.892 C2 C4 H14 110.892
C3 C1 H5 109.641 C3 C1 H6 109.641
C4 C2 H7 109.641 C4 C2 H8 109.641
H5 C1 H6 106.356 H7 C2 H8 106.356
H9 C3 H11 107.791 H9 C3 H12 142.494
H10 C4 H13 94.163 H10 C4 H14 114.205
H11 C3 H12 93.714 H13 C4 H14 107.712

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