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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

MP4/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4229 0.6370 0.0000   0.6932 -0.3226 0.0000
C2 0.4229 -0.6370 0.0000   -0.6932 0.3226 0.0000
C3 0.4229 1.9115 0.0000   1.8265 0.7046 0.0000
C4 -0.4229 -1.9115 0.0000   -1.8265 -0.7046 0.0000
H5 -1.0778 0.6306 0.8800   0.7850 -0.9711 0.8800
H6 -1.0778 0.6306 -0.8800   0.7850 -0.9711 -0.8800
H7 1.0778 -0.6306 0.8800   -0.7850 0.9711 0.8800
H8 1.0778 -0.6306 -0.8800   -0.7850 0.9711 -0.8800
H9 -0.2033 2.8081 0.0000   2.8068 0.2199 0.0000
H10 1.0662 1.9496 0.8848   1.7677 1.3464 0.8848
H11 1.0662 1.9496 -0.8848   1.7677 1.3464 -0.8848
H12 0.2033 -2.8081 0.0000   -2.8068 -0.2199 0.0000
H13 -1.0662 -1.9496 0.8848   -1.7677 -1.3464 0.8848
H14 -1.0662 -1.9496 -0.8848   -1.7677 -1.3464 -0.8848
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5292 1.5296 2.5485 1.0970 1.0970 2.1526 2.1526 2.1821 2.1733 2.1733 3.5016 2.8084 2.8084
C2 1.5292 2.5485 1.5296 2.1526 2.1526 1.0970 1.0970 3.5016 2.8084 2.8084 2.1821 2.1733 2.1733
C3 1.5296 2.5485 3.9155 2.1604 2.1604 2.7687 2.7687 1.0936 1.0946 1.0946 4.7247 4.2318 4.2318
C4 2.5485 1.5296 3.9155 2.7687 2.7687 2.1604 2.1604 4.7247 4.2318 4.2318 1.0936 1.0946 1.0946
H5 1.0970 2.1526 2.1604 2.7687 1.7601 2.4975 3.0554 2.5062 2.5173 3.0743 3.7737 2.5802 3.1260
H6 1.0970 2.1526 2.1604 2.7687 1.7601 3.0554 2.4975 2.5062 3.0743 2.5173 3.7737 3.1260 2.5802
H7 2.1526 1.0970 2.7687 2.1604 2.4975 3.0554 1.7601 3.7737 2.5802 3.1260 2.5062 2.5173 3.0743
H8 2.1526 1.0970 2.7687 2.1604 3.0554 2.4975 1.7601 3.7737 3.1260 2.5802 2.5062 3.0743 2.5173
H9 2.1821 3.5016 1.0936 4.7247 2.5062 2.5062 3.7737 3.7737 1.7697 1.7697 5.6309 4.9156 4.9156
H10 2.1733 2.8084 1.0946 4.2318 2.5173 3.0743 2.5802 3.1260 1.7697 1.7696 4.9156 4.4442 4.7835
H11 2.1733 2.8084 1.0946 4.2318 3.0743 2.5173 3.1260 2.5802 1.7697 1.7696 4.9156 4.7835 4.4442
H12 3.5016 2.1821 4.7247 1.0936 3.7737 3.7737 2.5062 2.5062 5.6309 4.9156 4.9156 1.7697 1.7697
H13 2.8084 2.1733 4.2318 1.0946 2.5802 3.1260 2.5173 3.0743 4.9156 4.4442 4.7835 1.7697 1.7696
H14 2.8084 2.1733 4.2318 1.0946 3.1260 2.5802 3.0743 2.5173 4.9156 4.7835 4.4442 1.7697 1.7696
Maximum atom distance is 5.6309Å 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 112.854 C2 C1 C3 112.854
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.984 C1 C2 H8 108.984
C1 C3 H9 111.500 C1 C3 H11 110.729
C1 C3 H12 30.905 C2 C1 H5 108.984
C2 C1 H6 108.984 C2 C4 H10 17.293
C2 C4 H13 110.729 C2 C4 H14 110.729
C3 C1 H5 109.573 C3 C1 H6 109.573
C4 C2 H7 109.573 C4 C2 H8 109.573
H5 C1 H6 106.682 H7 C2 H8 106.682
H9 C3 H11 107.941 H9 C3 H12 142.405
H10 C4 H13 93.987 H10 C4 H14 114.050
H11 C3 H12 93.556 H13 C4 H14 107.861

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