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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

B3PW91/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4188 0.6388 0.0000   0.5697 -0.5088 0.0000
C2 0.4188 -0.6388 0.0000   -0.5697 0.5088 0.0000
C3 0.4188 1.9131 0.0000   1.9540 0.1308 0.0000
C4 -0.4188 -1.9131 0.0000   -1.9540 -0.1308 0.0000
H5 -1.0864 0.6343 0.8812   0.4664 -1.1683 0.8812
H6 -1.0864 0.6343 -0.8812   0.4664 -1.1683 -0.8812
H7 1.0864 -0.6343 0.8812   -0.4664 1.1683 0.8812
H8 1.0864 -0.6343 -0.8812   -0.4664 1.1683 -0.8812
H9 -0.2135 2.8148 0.0000   2.7521 -0.6281 0.0000
H10 1.0704 1.9642 0.8883   2.1011 0.7677 0.8883
H11 1.0704 1.9642 -0.8883   2.1011 0.7677 -0.8883
H12 0.2135 -2.8148 0.0000   -2.7521 0.6281 0.0000
H13 -1.0704 -1.9642 0.8883   -2.1011 -0.7677 0.8883
H14 -1.0704 -1.9642 -0.8883   -2.1011 -0.7677 -0.8883
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5277 1.5250 2.5518 1.1055 1.1055 2.1594 2.1594 2.1857 2.1826 2.1826 3.5110 2.8264 2.8264
C2 1.5277 2.5518 1.5250 2.1594 2.1594 1.1055 1.1055 3.5110 2.8264 2.8264 2.1857 2.1826 2.1826
C3 1.5250 2.5518 3.9168 2.1628 2.1628 2.7769 2.7769 1.1014 1.1028 1.1028 4.7323 4.2473 4.2473
C4 2.5518 1.5250 3.9168 2.7769 2.7769 2.1628 2.1628 4.7323 4.2473 4.2473 1.1014 1.1028 1.1028
H5 1.1055 2.1594 2.1628 2.7769 1.7625 2.5160 3.0719 2.5086 2.5338 3.0905 3.7898 2.5985 3.1438
H6 1.1055 2.1594 2.1628 2.7769 1.7625 3.0719 2.5160 2.5086 3.0905 2.5338 3.7898 3.1438 2.5985
H7 2.1594 1.1055 2.7769 2.1628 2.5160 3.0719 1.7625 3.7898 2.5985 3.1438 2.5086 2.5338 3.0905
H8 2.1594 1.1055 2.7769 2.1628 3.0719 2.5160 1.7625 3.7898 3.1438 2.5985 2.5086 3.0905 2.5338
H9 2.1857 3.5110 1.1014 4.7323 2.5086 2.5086 3.7898 3.7898 1.7780 1.7780 5.6458 4.9358 4.9358
H10 2.1826 2.8264 1.1028 4.2473 2.5338 3.0905 2.5985 3.1438 1.7780 1.7766 4.9358 4.4738 4.8136
H11 2.1826 2.8264 1.1028 4.2473 3.0905 2.5338 3.1438 2.5985 1.7780 1.7766 4.9358 4.8136 4.4738
H12 3.5110 2.1857 4.7323 1.1014 3.7898 3.7898 2.5086 2.5086 5.6458 4.9358 4.9358 1.7780 1.7780
H13 2.8264 2.1826 4.2473 1.1028 2.5985 3.1438 2.5338 3.0905 4.9358 4.4738 4.8136 1.7780 1.7766
H14 2.8264 2.1826 4.2473 1.1028 3.1438 2.5985 3.0905 2.5338 4.9358 4.8136 4.4738 1.7780 1.7766
Maximum atom distance is 5.6458Å 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 113.428 C2 C1 C3 113.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.130 C1 C2 H8 109.130
C1 C3 H9 111.639 C1 C3 H11 111.300
C1 C3 H12 30.832 C2 C1 H5 109.130
C2 C1 H6 109.130 C2 C4 H10 17.174
C2 C4 H13 111.300 C2 C4 H14 111.300
C3 C1 H5 109.575 C3 C1 H6 109.575
C4 C2 H7 109.575 C4 C2 H8 109.575
H5 C1 H6 105.712 H7 C2 H8 105.712
H9 C3 H11 107.537 H9 C3 H12 142.472
H10 C4 H13 94.645 H10 C4 H14 114.702
H11 C3 H12 94.123 H13 C4 H14 107.311

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