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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/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4309 0.6409 0.0000   0.5681 -0.5232 0.0000
C2 0.4309 -0.6409 0.0000   -0.5681 0.5232 0.0000
C3 0.4309 1.9228 0.0000   1.9659 0.1339 0.0000
C4 -0.4309 -1.9228 0.0000   -1.9659 -0.1339 0.0000
H5 -1.0813 0.6337 0.8825   0.4622 -1.1650 0.8825
H6 -1.0813 0.6337 -0.8825   0.4622 -1.1650 -0.8825
H7 1.0813 -0.6337 0.8825   -0.4622 1.1650 0.8825
H8 1.0813 -0.6337 -0.8825   -0.4622 1.1650 -0.8825
H9 -0.1950 2.8199 0.0000   2.7576 -0.6210 0.0000
H10 1.0723 1.9511 0.8864   2.0913 0.7636 0.8864
H11 1.0723 1.9511 -0.8864   2.0913 0.7636 -0.8864
H12 0.1950 -2.8199 0.0000   -2.7576 0.6210 0.0000
H13 -1.0723 -1.9511 0.8864   -2.0913 -0.7636 0.8864
H14 -1.0723 -1.9511 -0.8864   -2.0913 -0.7636 -0.8864
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5446 1.5446 2.5637 1.0963 1.0963 2.1657 2.1657 2.1917 2.1822 2.1822 3.5170 2.8135 2.8135
C2 1.5446 2.5637 1.5446 2.1657 2.1657 1.0963 1.0963 3.5170 2.8135 2.8135 2.1917 2.1822 2.1822
C3 1.5446 2.5637 3.9410 2.1742 2.1742 2.7817 2.7817 1.0939 1.0945 1.0945 4.7486 4.2489 4.2489
C4 2.5637 1.5446 3.9410 2.7817 2.7817 2.1742 2.1742 4.7486 4.2489 4.2489 1.0939 1.0945 1.0945
H5 1.0963 2.1657 2.1742 2.7817 1.7649 2.5066 3.0656 2.5187 2.5246 3.0826 3.7862 2.5849 3.1322
H6 1.0963 2.1657 2.1742 2.7817 1.7649 3.0656 2.5066 2.5187 3.0826 2.5246 3.7862 3.1322 2.5849
H7 2.1657 1.0963 2.7817 2.1742 2.5066 3.0656 1.7649 3.7862 2.5849 3.1322 2.5187 2.5246 3.0826
H8 2.1657 1.0963 2.7817 2.1742 3.0656 2.5066 1.7649 3.7862 3.1322 2.5849 2.5187 3.0826 2.5246
H9 2.1917 3.5170 1.0939 4.7486 2.5187 2.5187 3.7862 3.7862 1.7739 1.7739 5.6533 4.9314 4.9314
H10 2.1822 2.8135 1.0945 4.2489 2.5246 3.0826 2.5849 3.1322 1.7739 1.7728 4.9314 4.4528 4.7927
H11 2.1822 2.8135 1.0945 4.2489 3.0826 2.5246 3.1322 2.5849 1.7739 1.7728 4.9314 4.7927 4.4528
H12 3.5170 2.1917 4.7486 1.0939 3.7862 3.7862 2.5187 2.5187 5.6533 4.9314 4.9314 1.7739 1.7739
H13 2.8135 2.1822 4.2489 1.0945 2.5849 3.1322 2.5246 3.0826 4.9314 4.4528 4.7927 1.7739 1.7728
H14 2.8135 2.1822 4.2489 1.0945 3.1322 2.5849 3.0826 2.5246 4.9314 4.7927 4.4528 1.7739 1.7728
Maximum atom distance is 5.6533Å 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 112.178 C2 C1 C3 112.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.998 C1 C2 H8 108.998
C1 C3 H9 111.187 C1 C3 H11 110.393
C1 C3 H12 31.064 C2 C1 H5 108.998
C2 C1 H6 108.998 C2 C4 H10 17.435
C2 C4 H13 110.393 C2 C4 H14 110.393
C3 C1 H5 109.661 C3 C1 H6 109.661
C4 C2 H7 109.661 C4 C2 H8 109.661
H5 C1 H6 107.214 H7 C2 H8 107.214
H9 C3 H11 108.307 H9 C3 H12 142.251
H10 C4 H13 93.555 H10 C4 H14 113.572
H11 C3 H12 93.151 H13 C4 H14 108.161

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