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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=FULL/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   0.5680 -0.5232 0.0000
C2 0.4309 -0.6409 0.0000   -0.5680 0.5232 0.0000
C3 0.4309 1.9227 0.0000   1.9658 0.1339 0.0000
C4 -0.4309 -1.9227 0.0000   -1.9658 -0.1339 0.0000
H5 -1.0812 0.6337 0.8824   0.4621 -1.1649 0.8824
H6 -1.0812 0.6337 -0.8824   0.4621 -1.1649 -0.8824
H7 1.0812 -0.6337 0.8824   -0.4621 1.1649 0.8824
H8 1.0812 -0.6337 -0.8824   -0.4621 1.1649 -0.8824
H9 -0.1950 2.8198 0.0000   2.7575 -0.6209 0.0000
H10 1.0723 1.9510 0.8863   2.0912 0.7636 0.8863
H11 1.0723 1.9510 -0.8863   2.0912 0.7636 -0.8863
H12 0.1950 -2.8198 0.0000   -2.7575 0.6209 0.0000
H13 -1.0723 -1.9510 0.8863   -2.0912 -0.7636 0.8863
H14 -1.0723 -1.9510 -0.8863   -2.0912 -0.7636 -0.8863
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5445 1.5445 2.5636 1.0962 1.0962 2.1656 2.1656 2.1916 2.1821 2.1821 3.5168 2.8134 2.8134
C2 1.5445 2.5636 1.5445 2.1656 2.1656 1.0962 1.0962 3.5168 2.8134 2.8134 2.1916 2.1821 2.1821
C3 1.5445 2.5636 3.9407 2.1741 2.1741 2.7815 2.7815 1.0938 1.0945 1.0945 4.7483 4.2486 4.2486
C4 2.5636 1.5445 3.9407 2.7815 2.7815 2.1741 2.1741 4.7483 4.2486 4.2486 1.0938 1.0945 1.0945
H5 1.0962 2.1656 2.1741 2.7815 1.7649 2.5065 3.0655 2.5186 2.5245 3.0825 3.7860 2.5847 3.1320
H6 1.0962 2.1656 2.1741 2.7815 1.7649 3.0655 2.5065 2.5186 3.0825 2.5245 3.7860 3.1320 2.5847
H7 2.1656 1.0962 2.7815 2.1741 2.5065 3.0655 1.7649 3.7860 2.5847 3.1320 2.5186 2.5245 3.0825
H8 2.1656 1.0962 2.7815 2.1741 3.0655 2.5065 1.7649 3.7860 3.1320 2.5847 2.5186 3.0825 2.5245
H9 2.1916 3.5168 1.0938 4.7483 2.5186 2.5186 3.7860 3.7860 1.7738 1.7738 5.6530 4.9311 4.9311
H10 2.1821 2.8134 1.0945 4.2486 2.5245 3.0825 2.5847 3.1320 1.7738 1.7727 4.9311 4.4525 4.7924
H11 2.1821 2.8134 1.0945 4.2486 3.0825 2.5245 3.1320 2.5847 1.7738 1.7727 4.9311 4.7924 4.4525
H12 3.5168 2.1916 4.7483 1.0938 3.7860 3.7860 2.5186 2.5186 5.6530 4.9311 4.9311 1.7738 1.7738
H13 2.8134 2.1821 4.2486 1.0945 2.5847 3.1320 2.5245 3.0825 4.9311 4.4525 4.7924 1.7738 1.7727
H14 2.8134 2.1821 4.2486 1.0945 3.1320 2.5847 3.0825 2.5245 4.9311 4.7924 4.4525 1.7738 1.7727
Maximum atom distance is 5.6530Å 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 112.176 C2 C1 C3 112.176
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.999 C1 C2 H8 108.999
C1 C3 H9 111.189 C1 C3 H11 110.394
C1 C3 H12 31.064 C2 C1 H5 108.999
C2 C1 H6 108.999 C2 C4 H10 17.435
C2 C4 H13 110.394 C2 C4 H14 110.394
C3 C1 H5 109.662 C3 C1 H6 109.662
C4 C2 H7 109.662 C4 C2 H8 109.662
H5 C1 H6 107.213 H7 C2 H8 107.213
H9 C3 H11 108.305 H9 C3 H12 142.254
H10 C4 H13 93.556 H10 C4 H14 113.573
H11 C3 H12 93.151 H13 C4 H14 108.160

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