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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/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4311 0.6463 0.0000   0.7032 -0.3301 0.0000
C2 0.4311 -0.6463 0.0000   -0.7032 0.3301 0.0000
C3 0.4311 1.9326 0.0000   1.8470 0.7138 0.0000
C4 -0.4311 -1.9326 0.0000   -1.8470 -0.7138 0.0000
H5 -1.0864 0.6449 0.8870   0.7994 -0.9783 0.8870
H6 -1.0864 0.6449 -0.8870   0.7994 -0.9783 -0.8870
H7 1.0864 -0.6449 0.8870   -0.7994 0.9783 0.8870
H8 1.0864 -0.6449 -0.8870   -0.7994 0.9783 -0.8870
H9 -0.2076 2.8278 0.0000   2.8272 0.2154 0.0000
H10 1.0752 1.9695 0.8903   1.7877 1.3562 0.8903
H11 1.0752 1.9695 -0.8903   1.7877 1.3562 -0.8903
H12 0.2076 -2.8278 0.0000   -2.8272 -0.2154 0.0000
H13 -1.0752 -1.9695 0.8903   -1.7877 -1.3562 0.8903
H14 -1.0752 -1.9695 -0.8903   -1.7877 -1.3562 -0.8903
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5537 1.5486 2.5789 1.1028 1.1028 2.1810 2.1810 2.1929 2.1937 2.1937 3.5322 2.8372 2.8372
C2 1.5537 2.5789 1.5486 2.1810 2.1810 1.1028 1.1028 3.5322 2.8372 2.8372 2.1929 2.1937 2.1937
C3 1.5486 2.5789 3.9602 2.1789 2.1789 2.8036 2.8036 1.0996 1.0995 1.0995 4.7656 4.2765 4.2765
C4 2.5789 1.5486 3.9602 2.8036 2.8036 2.1789 2.1789 4.7656 4.2765 4.2765 1.0996 1.0995 1.0995
H5 1.1028 2.1810 2.1789 2.8036 1.7740 2.5268 3.0873 2.5147 2.5351 3.0961 3.8106 2.6145 3.1614
H6 1.1028 2.1810 2.1789 2.8036 1.7740 3.0873 2.5268 2.5147 3.0961 2.5351 3.8106 3.1614 2.6145
H7 2.1810 1.1028 2.8036 2.1789 2.5268 3.0873 1.7740 3.8106 2.6145 3.1614 2.5147 2.5351 3.0961
H8 2.1810 1.1028 2.8036 2.1789 3.0873 2.5268 1.7740 3.8106 3.1614 2.6145 2.5147 3.0961 2.5351
H9 2.1929 3.5322 1.0996 4.7656 2.5147 2.5147 3.8106 3.8106 1.7818 1.7818 5.6707 4.9557 4.9557
H10 2.1937 2.8372 1.0995 4.2765 2.5351 3.0961 2.6145 3.1614 1.7818 1.7807 4.9557 4.4878 4.8281
H11 2.1937 2.8372 1.0995 4.2765 3.0961 2.5351 3.1614 2.6145 1.7818 1.7807 4.9557 4.8281 4.4878
H12 3.5322 2.1929 4.7656 1.0996 3.8106 3.8106 2.5147 2.5147 5.6707 4.9557 4.9557 1.7818 1.7818
H13 2.8372 2.1937 4.2765 1.0995 2.6145 3.1614 2.5351 3.0961 4.9557 4.4878 4.8281 1.7818 1.7807
H14 2.8372 2.1937 4.2765 1.0995 3.1614 2.6145 3.0961 2.5351 4.9557 4.8281 4.4878 1.7818 1.7807
Maximum atom distance is 5.6707Å 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 112.465 C2 C1 C3 112.465
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.193 C1 C2 H8 109.193
C1 C3 H9 110.664 C1 C3 H11 110.733
C1 C3 H12 31.142 C2 C1 H5 109.193
C2 C1 H6 109.193 C2 C4 H10 17.433
C2 C4 H13 110.733 C2 C4 H14 110.733
C3 C1 H5 109.378 C3 C1 H6 109.378
C4 C2 H7 109.378 C4 C2 H8 109.378
H5 C1 H6 107.087 H7 C2 H8 107.087
H9 C3 H11 108.234 H9 C3 H12 141.806
H10 C4 H13 93.920 H10 C4 H14 113.925
H11 C3 H12 93.498 H13 C4 H14 108.146

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