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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

B3LYP/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4206 0.6405 0.0000   0.6958 -0.3209 0.0000
C2 0.4206 -0.6405 0.0000   -0.6958 0.3209 0.0000
C3 0.4206 1.9189 0.0000   1.8352 0.7007 0.0000
C4 -0.4206 -1.9189 0.0000   -1.8352 -0.7007 0.0000
H5 -1.0823 0.6374 0.8753   0.7909 -0.9758 0.8753
H6 -1.0823 0.6374 -0.8753   0.7909 -0.9758 -0.8753
H7 1.0823 -0.6374 0.8753   -0.7909 0.9758 0.8753
H8 1.0823 -0.6374 -0.8753   -0.7909 0.9758 -0.8753
H9 -0.2077 2.8140 0.0000   2.8137 0.2121 0.0000
H10 1.0668 1.9701 0.8821   1.7901 1.3473 0.8821
H11 1.0668 1.9701 -0.8821   1.7901 1.3473 -0.8821
H12 0.2077 -2.8140 0.0000   -2.8137 -0.2121 0.0000
H13 -1.0668 -1.9701 0.8821   -1.7901 -1.3473 0.8821
H14 -1.0668 -1.9701 -0.8821   -1.7901 -1.3473 -0.8821
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5325 1.5304 2.5594 1.0973 1.0973 2.1583 2.1583 2.1840 2.1814 2.1814 3.5112 2.8304 2.8304
C2 1.5325 2.5594 1.5304 2.1583 2.1583 1.0973 1.0973 3.5112 2.8304 2.8304 2.1840 2.1814 2.1814
C3 1.5304 2.5594 3.9289 2.1604 2.1604 2.7818 2.7818 1.0937 1.0947 1.0947 4.7377 4.2561 4.2561
C4 2.5594 1.5304 3.9289 2.7818 2.7818 2.1604 2.1604 4.7377 4.2561 4.2561 1.0937 1.0947 1.0947
H5 1.0973 2.1583 2.1604 2.7818 1.7507 2.5121 3.0620 2.5038 2.5288 3.0795 3.7872 2.6076 3.1445
H6 1.0973 2.1583 2.1604 2.7818 1.7507 3.0620 2.5121 2.5038 3.0795 2.5288 3.7872 3.1445 2.6076
H7 2.1583 1.0973 2.7818 2.1604 2.5121 3.0620 1.7507 3.7872 2.6076 3.1445 2.5038 2.5288 3.0795
H8 2.1583 1.0973 2.7818 2.1604 3.0620 2.5121 1.7507 3.7872 3.1445 2.6076 2.5038 3.0795 2.5288
H9 2.1840 3.5112 1.0937 4.7377 2.5038 2.5038 3.7872 3.7872 1.7648 1.7648 5.6434 4.9401 4.9401
H10 2.1814 2.8304 1.0947 4.2561 2.5288 3.0795 2.6076 3.1445 1.7648 1.7643 4.9401 4.4808 4.8156
H11 2.1814 2.8304 1.0947 4.2561 3.0795 2.5288 3.1445 2.6076 1.7648 1.7643 4.9401 4.8156 4.4808
H12 3.5112 2.1840 4.7377 1.0937 3.7872 3.7872 2.5038 2.5038 5.6434 4.9401 4.9401 1.7648 1.7648
H13 2.8304 2.1814 4.2561 1.0947 2.6076 3.1445 2.5288 3.0795 4.9401 4.4808 4.8156 1.7648 1.7643
H14 2.8304 2.1814 4.2561 1.0947 3.1445 2.6076 3.0795 2.5288 4.9401 4.8156 4.4808 1.7648 1.7643
Maximum atom distance is 5.6434Å 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 113.358 C2 C1 C3 113.358
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.188 C1 C2 H8 109.188
C1 C3 H9 111.588 C1 C3 H11 111.321
C1 C3 H12 30.771 C2 C1 H5 109.188
C2 C1 H6 109.188 C2 C4 H10 17.176
C2 C4 H13 111.321 C2 C4 H14 111.321
C3 C1 H5 109.502 C3 C1 H6 109.502
C4 C2 H7 109.502 C4 C2 H8 109.502
H5 C1 H6 105.826 H7 C2 H8 105.826
H9 C3 H11 107.504 H9 C3 H12 142.359
H10 C4 H13 94.706 H10 C4 H14 114.588
H11 C3 H12 94.204 H13 C4 H14 107.385

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