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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

QCISD(T)=FULL/Def2TZVPP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4233 0.6348 0.0000   0.6912 -0.3230 0.0000
C2 0.4233 -0.6348 0.0000   -0.6912 0.3230 0.0000
C3 0.4233 1.9042 0.0000   1.8189 0.7049 0.0000
C4 -0.4233 -1.9042 0.0000   -1.8189 -0.7049 0.0000
H5 -1.0782 0.6284 0.8757   0.7834 -0.9714 0.8757
H6 -1.0782 0.6284 -0.8757   0.7834 -0.9714 -0.8757
H7 1.0782 -0.6284 0.8757   -0.7834 0.9714 0.8757
H8 1.0782 -0.6284 -0.8757   -0.7834 0.9714 -0.8757
H9 -0.1974 2.8002 0.0000   2.7980 0.2260 0.0000
H10 1.0658 1.9409 0.8812   1.7585 1.3456 0.8812
H11 1.0658 1.9409 -0.8812   1.7585 1.3456 -0.8812
H12 0.1974 -2.8002 0.0000   -2.7980 -0.2260 0.0000
H13 -1.0658 -1.9409 0.8812   -1.7585 -1.3456 0.8812
H14 -1.0658 -1.9409 -0.8812   -1.7585 -1.3456 -0.8812
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5259 1.5258 2.5390 1.0935 1.0935 2.1487 2.1487 2.1772 2.1679 2.1679 3.4906 2.7970 2.7970
C2 1.5259 2.5390 1.5258 2.1487 2.1487 1.0935 1.0935 3.4906 2.7970 2.7970 2.1772 2.1679 2.1679
C3 1.5258 2.5390 3.9014 2.1561 2.1561 2.7586 2.7586 1.0900 1.0911 1.0911 4.7098 4.2165 4.2165
C4 2.5390 1.5258 3.9014 2.7586 2.7586 2.1561 2.1561 4.7098 4.2165 4.2165 1.0900 1.0911 1.0911
H5 1.0935 2.1487 2.1561 2.7586 1.7514 2.4959 3.0491 2.5018 2.5138 3.0669 3.7615 2.5694 3.1126
H6 1.0935 2.1487 2.1561 2.7586 1.7514 3.0491 2.4959 2.5018 3.0669 2.5138 3.7615 3.1126 2.5694
H7 2.1487 1.0935 2.7586 2.1561 2.4959 3.0491 1.7514 3.7615 2.5694 3.1126 2.5018 2.5138 3.0669
H8 2.1487 1.0935 2.7586 2.1561 3.0491 2.4959 1.7514 3.7615 3.1126 2.5694 2.5018 3.0669 2.5138
H9 2.1772 3.4906 1.0900 4.7098 2.5018 2.5018 3.7615 3.7615 1.7636 1.7636 5.6142 4.8998 4.8998
H10 2.1679 2.7970 1.0911 4.2165 2.5138 3.0669 2.5694 3.1126 1.7636 1.7623 4.8998 4.4286 4.7664
H11 2.1679 2.7970 1.0911 4.2165 3.0669 2.5138 3.1126 2.5694 1.7636 1.7623 4.8998 4.7664 4.4286
H12 3.4906 2.1772 4.7098 1.0900 3.7615 3.7615 2.5018 2.5018 5.6142 4.8998 4.8998 1.7636 1.7636
H13 2.7970 2.1679 4.2165 1.0911 2.5694 3.1126 2.5138 3.0669 4.8998 4.4286 4.7664 1.7636 1.7623
H14 2.7970 2.1679 4.2165 1.0911 3.1126 2.5694 3.0669 2.5138 4.8998 4.7664 4.4286 1.7636 1.7623
Maximum atom distance is 5.6142Å 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 112.602 C2 C1 C3 112.602
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.113 C1 C2 H8 109.113
C1 C3 H9 111.588 C1 C3 H11 110.776
C1 C3 H12 30.951 C2 C1 H5 109.113
C2 C1 H6 109.113 C2 C4 H10 17.325
C2 C4 H13 110.776 C2 C4 H14 110.776
C3 C1 H5 109.700 C3 C1 H6 109.700
C4 C2 H7 109.700 C4 C2 H8 109.700
H5 C1 H6 106.419 H7 C2 H8 106.419
H9 C3 H11 107.918 H9 C3 H12 142.538
H10 C4 H13 94.008 H10 C4 H14 114.042
H11 C3 H12 93.547 H13 C4 H14 107.714

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