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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/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4225 0.6357 0.0000   0.5650 -0.5133 0.0000
C2 0.4225 -0.6357 0.0000   -0.5650 0.5133 0.0000
C3 0.4225 1.9066 0.0000   1.9484 0.1312 0.0000
C4 -0.4225 -1.9066 0.0000   -1.9484 -0.1312 0.0000
H5 -1.0785 0.6300 0.8754   0.4607 -1.1609 0.8754
H6 -1.0785 0.6300 -0.8754   0.4607 -1.1609 -0.8754
H7 1.0785 -0.6300 0.8754   -0.4607 1.1609 0.8754
H8 1.0785 -0.6300 -0.8754   -0.4607 1.1609 -0.8754
H9 -0.1997 2.8024 0.0000   2.7406 -0.6186 0.0000
H10 1.0659 1.9461 0.8812   2.0841 0.7613 0.8812
H11 1.0659 1.9461 -0.8812   2.0841 0.7613 -0.8812
H12 0.1997 -2.8024 0.0000   -2.7406 0.6186 0.0000
H13 -1.0659 -1.9461 0.8812   -2.0841 -0.7613 0.8812
H14 -1.0659 -1.9461 -0.8812   -2.0841 -0.7613 -0.8812
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5266 1.5262 2.5423 1.0939 1.0939 2.1497 2.1497 2.1781 2.1700 2.1700 3.4939 2.8028 2.8028
C2 1.5266 2.5423 1.5262 2.1497 2.1497 1.0939 1.0939 3.4939 2.8028 2.8028 2.1781 2.1700 2.1700
C3 1.5262 2.5423 3.9057 2.1562 2.1562 2.7624 2.7624 1.0907 1.0918 1.0918 4.7143 4.2232 4.2232
C4 2.5423 1.5262 3.9057 2.7624 2.7624 2.1562 2.1562 4.7143 4.2232 4.2232 1.0907 1.0918 1.0918
H5 1.0939 2.1497 2.1562 2.7624 1.7508 2.4980 3.0504 2.5016 2.5161 3.0686 3.7658 2.5761 3.1179
H6 1.0939 2.1497 2.1562 2.7624 1.7508 3.0504 2.4980 2.5016 3.0686 2.5161 3.7658 3.1179 2.5761
H7 2.1497 1.0939 2.7624 2.1562 2.4980 3.0504 1.7508 3.7658 2.5761 3.1179 2.5016 2.5161 3.0686
H8 2.1497 1.0939 2.7624 2.1562 3.0504 2.4980 1.7508 3.7658 3.1179 2.5761 2.5016 3.0686 2.5161
H9 2.1781 3.4939 1.0907 4.7143 2.5016 2.5016 3.7658 3.7658 1.7639 1.7639 5.6190 4.9066 4.9066
H10 2.1700 2.8028 1.0918 4.2232 2.5161 3.0686 2.5761 3.1179 1.7639 1.7624 4.9066 4.4377 4.7749
H11 2.1700 2.8028 1.0918 4.2232 3.0686 2.5161 3.1179 2.5761 1.7639 1.7624 4.9066 4.7749 4.4377
H12 3.4939 2.1781 4.7143 1.0907 3.7658 3.7658 2.5016 2.5016 5.6190 4.9066 4.9066 1.7639 1.7639
H13 2.8028 2.1700 4.2232 1.0918 2.5761 3.1179 2.5161 3.0686 4.9066 4.4377 4.7749 1.7639 1.7624
H14 2.8028 2.1700 4.2232 1.0918 3.1179 2.5761 3.0686 2.5161 4.9066 4.7749 4.4377 1.7639 1.7624
Maximum atom distance is 5.6190Å 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 112.768 C2 C1 C3 112.768
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.123 C1 C2 H8 109.123
C1 C3 H9 111.596 C1 C3 H11 110.878
C1 C3 H12 30.911 C2 C1 H5 109.123
C2 C1 H6 109.123 C2 C4 H10 17.289
C2 C4 H13 110.878 C2 C4 H14 110.878
C3 C1 H5 109.656 C3 C1 H6 109.656
C4 C2 H7 109.656 C4 C2 H8 109.656
H5 C1 H6 106.306 H7 C2 H8 106.306
H9 C3 H11 107.848 H9 C3 H12 142.507
H10 C4 H13 94.144 H10 C4 H14 114.147
H11 C3 H12 93.667 H13 C4 H14 107.629

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