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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/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4214 0.6347 0.0000   0.5643 -0.5118 0.0000
C2 0.4214 -0.6347 0.0000   -0.5643 0.5118 0.0000
C3 0.4214 1.9046 0.0000   1.9462 0.1311 0.0000
C4 -0.4214 -1.9046 0.0000   -1.9462 -0.1311 0.0000
H5 -1.0746 0.6280 0.8773   0.4598 -1.1566 0.8773
H6 -1.0746 0.6280 -0.8773   0.4598 -1.1566 -0.8773
H7 1.0746 -0.6280 0.8773   -0.4598 1.1566 0.8773
H8 1.0746 -0.6280 -0.8773   -0.4598 1.1566 -0.8773
H9 -0.2019 2.7995 0.0000   2.7376 -0.6193 0.0000
H10 1.0632 1.9421 0.8820   2.0796 0.7599 0.8820
H11 1.0632 1.9421 -0.8820   2.0796 0.7599 -0.8820
H12 0.2019 -2.7995 0.0000   -2.7376 0.6193 0.0000
H13 -1.0632 -1.9421 0.8820   -2.0796 -0.7599 0.8820
H14 -1.0632 -1.9421 -0.8820   -2.0796 -0.7599 -0.8820
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5237 1.5241 2.5392 1.0938 1.0938 2.1452 2.1452 2.1759 2.1659 2.1659 3.4903 2.7981 2.7981
C2 1.5237 2.5392 1.5241 2.1452 2.1452 1.0938 1.0938 3.4903 2.7981 2.7981 2.1759 2.1659 2.1659
C3 1.5241 2.5392 3.9012 2.1534 2.1534 2.7586 2.7586 1.0906 1.0914 1.0914 4.7092 4.2165 4.2165
C4 2.5392 1.5241 3.9012 2.7586 2.7586 2.1534 2.1534 4.7092 4.2165 4.2165 1.0906 1.0914 1.0914
H5 1.0938 2.1452 2.1534 2.7586 1.7547 2.4892 3.0455 2.4994 2.5094 3.0646 3.7612 2.5701 3.1146
H6 1.0938 2.1452 2.1534 2.7586 1.7547 3.0455 2.4892 2.4994 3.0646 2.5094 3.7612 3.1146 2.5701
H7 2.1452 1.0938 2.7586 2.1534 2.4892 3.0455 1.7547 3.7612 2.5701 3.1146 2.4994 2.5094 3.0646
H8 2.1452 1.0938 2.7586 2.1534 3.0455 2.4892 1.7547 3.7612 3.1146 2.5701 2.4994 3.0646 2.5094
H9 2.1759 3.4903 1.0906 4.7092 2.4994 2.4994 3.7612 3.7612 1.7645 1.7645 5.6136 4.8993 4.8993
H10 2.1659 2.7981 1.0914 4.2165 2.5094 3.0646 2.5701 3.1146 1.7645 1.7639 4.8993 4.4282 4.7666
H11 2.1659 2.7981 1.0914 4.2165 3.0646 2.5094 3.1146 2.5701 1.7645 1.7639 4.8993 4.7666 4.4282
H12 3.4903 2.1759 4.7092 1.0906 3.7612 3.7612 2.4994 2.4994 5.6136 4.8993 4.8993 1.7645 1.7645
H13 2.7981 2.1659 4.2165 1.0914 2.5701 3.1146 2.5094 3.0646 4.8993 4.4282 4.7666 1.7645 1.7639
H14 2.7981 2.1659 4.2165 1.0914 3.1146 2.5701 3.0646 2.5094 4.8993 4.7666 4.4282 1.7645 1.7639
Maximum atom distance is 5.6136Å 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 112.845 C2 C1 C3 112.845
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.979 C1 C2 H8 108.979
C1 C3 H9 111.573 C1 C3 H11 110.723
C1 C3 H12 30.900 C2 C1 H5 108.979
C2 C1 H6 108.979 C2 C4 H10 17.289
C2 C4 H13 110.723 C2 C4 H14 110.723
C3 C1 H5 109.591 C3 C1 H6 109.591
C4 C2 H7 109.591 C4 C2 H8 109.591
H5 C1 H6 106.663 H7 C2 H8 106.663
H9 C3 H11 107.927 H9 C3 H12 142.473
H10 C4 H13 93.980 H10 C4 H14 114.046
H11 C3 H12 93.543 H13 C4 H14 107.823

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