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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

PBEPBE/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4317 0.6418 0.0000   0.5686 -0.5244 0.0000
C2 0.4317 -0.6418 0.0000   -0.5686 0.5244 0.0000
C3 0.4317 1.9239 0.0000   1.9672 0.1339 0.0000
C4 -0.4317 -1.9239 0.0000   -1.9672 -0.1339 0.0000
H5 -1.0898 0.6332 0.8910   0.4599 -1.1735 0.8910
H6 -1.0898 0.6332 -0.8910   0.4599 -1.1735 -0.8910
H7 1.0898 -0.6332 0.8910   -0.4599 1.1735 0.8910
H8 1.0898 -0.6332 -0.8910   -0.4599 1.1735 -0.8910
H9 -0.1971 2.8318 0.0000   2.7688 -0.6258 0.0000
H10 1.0805 1.9518 0.8945   2.0935 0.7708 0.8945
H11 1.0805 1.9518 -0.8945   2.0935 0.7708 -0.8945
H12 0.1971 -2.8318 0.0000   -2.7688 0.6258 0.0000
H13 -1.0805 -1.9518 0.8945   -2.0935 -0.7708 0.8945
H14 -1.0805 -1.9518 -0.8945   -2.0935 -0.7708 -0.8945
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5471 1.5458 2.5658 1.1077 1.1077 2.1759 2.1759 2.2025 2.1915 2.1915 3.5301 2.8192 2.8192
C2 1.5471 2.5658 1.5458 2.1759 2.1759 1.1077 1.1077 3.5301 2.8192 2.8192 2.2025 2.1915 2.1915
C3 1.5458 2.5658 3.9436 2.1852 2.1852 2.7867 2.7867 1.1043 1.1053 1.1053 4.7615 4.2554 4.2554
C4 2.5658 1.5458 3.9436 2.7867 2.7867 2.1852 2.1852 4.7615 4.2554 4.2554 1.1043 1.1053 1.1053
H5 1.1077 2.1759 2.1852 2.7867 1.7820 2.5208 3.0871 2.5347 2.5395 3.1043 3.8021 2.5850 3.1417
H6 1.1077 2.1759 2.1852 2.7867 1.7820 3.0871 2.5208 2.5347 3.1043 2.5395 3.8021 3.1417 2.5850
H7 2.1759 1.1077 2.7867 2.1852 2.5208 3.0871 1.7820 3.8021 2.5850 3.1417 2.5347 2.5395 3.1043
H8 2.1759 1.1077 2.7867 2.1852 3.0871 2.5208 1.7820 3.8021 3.1417 2.5850 2.5347 3.1043 2.5395
H9 2.2025 3.5301 1.1043 4.7615 2.5347 2.5347 3.8021 3.8021 1.7907 1.7907 5.6773 4.9460 4.9460
H10 2.1915 2.8192 1.1053 4.2554 2.5395 3.1043 2.5850 3.1417 1.7907 1.7889 4.9460 4.4618 4.8071
H11 2.1915 2.8192 1.1053 4.2554 3.1043 2.5395 3.1417 2.5850 1.7907 1.7889 4.9460 4.8071 4.4618
H12 3.5301 2.2025 4.7615 1.1043 3.8021 3.8021 2.5347 2.5347 5.6773 4.9460 4.9460 1.7907 1.7907
H13 2.8192 2.1915 4.2554 1.1053 2.5850 3.1417 2.5395 3.1043 4.9460 4.4618 4.8071 1.7907 1.7889
H14 2.8192 2.1915 4.2554 1.1053 3.1417 2.5850 3.1043 2.5395 4.9460 4.8071 4.4618 1.7907 1.7889
Maximum atom distance is 5.6773Å 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 112.114 C2 C1 C3 112.114
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.972 C1 C2 H8 108.972
C1 C3 H9 111.334 C1 C3 H11 110.411
C1 C3 H12 31.134 C2 C1 H5 108.972
C2 C1 H6 108.972 C2 C4 H10 17.456
C2 C4 H13 110.411 C2 C4 H14 110.411
C3 C1 H5 109.776 C3 C1 H6 109.776
C4 C2 H7 109.776 C4 C2 H8 109.776
H5 C1 H6 107.096 H7 C2 H8 107.096
H9 C3 H11 108.270 H9 C3 H12 142.468
H10 C4 H13 93.521 H10 C4 H14 113.679
H11 C3 H12 93.100 H13 C4 H14 108.043

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