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Geometry for C6H14 (Butane, 2,3-dimethyl-) 1Ag C2H

1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2318 0.7418 0.0000   0.0262 -0.2303 0.7418
C2 0.2318 -0.7418 0.0000   -0.0262 0.2303 -0.7418
H3 -1.3485 0.7321 0.0000   0.1523 -1.3399 0.7321
H4 1.3485 -0.7321 0.0000   -0.1523 1.3399 -0.7321
C5 0.2318 1.5002 1.2544   1.2202 0.3720 1.5002
C6 0.2318 1.5002 -1.2544   -1.2725 0.0887 1.5002
C7 -0.2318 -1.5002 1.2544   1.2725 -0.0887 -1.5002
C8 -0.2318 -1.5002 -1.2544   -1.2202 -0.3720 -1.5002
H9 1.3407 1.4921 1.3348   1.1749 1.4828 1.4921
H10 1.3407 1.4921 -1.3348   -1.4776 1.1814 1.4921
H11 -1.3407 -1.4921 1.3348   1.4776 -1.1814 -1.4921
H12 -1.3407 -1.4921 -1.3348   -1.1749 -1.4828 -1.4921
H13 -0.0881 2.5615 1.2126   1.2148 0.0493 2.5615
H14 -0.1765 1.0692 2.1891   2.1950 0.0718 1.0692
H15 -0.0881 2.5615 -1.2126   -1.1949 -0.2245 2.5615
H16 -0.1765 1.0692 -2.1891   -2.1552 -0.4226 1.0692
H17 0.0881 -2.5615 1.2126   1.1949 0.2245 -2.5615
H18 0.1765 -1.0692 2.1891   2.1552 0.4226 -1.0692
H19 0.0881 -2.5615 -1.2126   -1.2148 -0.0493 -2.5615
H20 0.1765 -1.0692 -2.1891   -2.1950 -0.0718 -1.0692
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5544 1.1168 2.1610 1.5374 1.5374 2.5690 2.5690 2.1948 2.1948 2.8287 2.8287 2.1914 2.2141 2.1914 2.2141 3.5333 2.8703 3.5333 2.8703
C2 1.5544 2.1610 1.1168 2.5690 2.5690 1.5374 1.5374 2.8287 2.8287 2.1948 2.1948 3.5333 2.8703 3.5333 2.8703 2.1914 2.2141 2.1914 2.2141
H3 1.1168 2.1610 3.0689 2.1589 2.1589 2.7935 2.7935 3.0970 3.0970 2.5940 2.5940 2.5309 2.5059 2.5309 2.5059 3.7924 3.2191 3.7924 3.2191
H4 2.1610 1.1168 3.0689 2.7935 2.7935 2.1589 2.1589 2.5940 2.5940 3.0970 3.0970 3.7924 3.2191 3.7924 3.2191 2.5309 2.5059 2.5309 2.5059
C5 1.5374 2.5690 2.1589 2.7935 2.5087 3.0360 3.9384 1.1118 2.8166 3.3813 4.2580 1.1092 1.1073 2.7046 3.4942 4.0644 2.7347 4.7543 4.2968
C6 1.5374 2.5690 2.1589 2.7935 2.5087 3.9384 3.0360 2.8166 1.1118 4.2580 3.3813 2.7046 3.4942 1.1092 1.1073 4.7543 4.2968 4.0644 2.7347
C7 2.5690 1.5374 2.7935 2.1589 3.0360 3.9384 2.5087 3.3813 4.2580 1.1118 2.8166 4.0644 2.7347 4.7543 4.2968 1.1092 1.1073 2.7046 3.4942
C8 2.5690 1.5374 2.7935 2.1589 3.9384 3.0360 2.5087 4.2580 3.3813 2.8166 1.1118 4.7543 4.2968 4.0644 2.7347 2.7046 3.4942 1.1092 1.1073
H9 2.1948 2.8287 3.0970 2.5940 1.1118 2.8166 3.3813 4.2580 2.6695 4.0119 4.8189 1.7889 1.7918 3.1104 3.8598 4.2444 2.9403 4.9487 4.5092
H10 2.1948 2.8287 3.0970 2.5940 2.8166 1.1118 4.2580 3.3813 2.6695 4.8189 4.0119 3.1104 3.8598 1.7889 1.7918 4.9487 4.5092 4.2444 2.9403
H11 2.8287 2.1948 2.5940 3.0970 3.3813 4.2580 1.1118 2.8166 4.0119 4.8189 2.6695 4.2444 2.9403 4.9487 4.5092 1.7889 1.7918 3.1104 3.8598
H12 2.8287 2.1948 2.5940 3.0970 4.2580 3.3813 2.8166 1.1118 4.8189 4.0119 2.6695 4.9487 4.5092 4.2444 2.9403 3.1104 3.8598 1.7889 1.7918
H13 2.1914 3.5333 2.5309 3.7924 1.1092 2.7046 4.0644 4.7543 1.7889 3.1104 4.2444 4.9487 1.7855 2.4253 3.7157 5.1259 3.7690 5.6707 4.9823
H14 2.2141 2.8703 2.5059 3.2191 1.1073 3.4942 2.7347 4.2968 1.7918 3.8598 2.9403 4.5092 1.7855 3.7157 4.3782 3.7690 2.1674 4.9823 4.8853
H15 2.1914 3.5333 2.5309 3.7924 2.7046 1.1092 4.7543 4.0644 3.1104 1.7889 4.9487 4.2444 2.4253 3.7157 1.7855 5.6707 4.9823 5.1259 3.7690
H16 2.2141 2.8703 2.5059 3.2191 3.4942 1.1073 4.2968 2.7347 3.8598 1.7918 4.5092 2.9403 3.7157 4.3782 1.7855 4.9823 4.8853 3.7690 2.1674
H17 3.5333 2.1914 3.7924 2.5309 4.0644 4.7543 1.1092 2.7046 4.2444 4.9487 1.7889 3.1104 5.1259 3.7690 5.6707 4.9823 1.7855 2.4253 3.7157
H18 2.8703 2.2141 3.2191 2.5059 2.7347 4.2968 1.1073 3.4942 2.9403 4.5092 1.7918 3.8598 3.7690 2.1674 4.9823 4.8853 1.7855 3.7157 4.3782
H19 3.5333 2.1914 3.7924 2.5309 4.7543 4.0644 2.7046 1.1092 4.9487 4.2444 3.1104 1.7889 5.6707 4.9823 5.1259 3.7690 2.4253 3.7157 1.7855
H20 2.8703 2.2141 3.2191 2.5059 4.2968 2.7347 3.4942 1.1073 4.5092 2.9403 3.8598 1.7918 4.9823 4.8853 3.7690 2.1674 3.7157 4.3782 1.7855
Maximum atom distance is 5.6707Å between atoms H13 and H19.
picture of Butane, 2,3-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C7 112.389 C1 C2 C8 112.389
C2 C1 C5 112.389 C2 C1 C6 112.389
C5 C1 C6 109.355 C7 C2 C8 109.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 106.855 C1 C5 H9 110.866
C1 C5 H13 110.751 C1 C5 H14 112.677
C1 C6 H10 110.866 C1 C6 H15 110.751
C1 C6 H16 112.677 C2 C1 H3 106.855
C2 C7 H11 110.866 C2 C7 H17 110.751
C2 C7 H18 112.677 C2 C8 H12 110.866
C2 C8 H19 110.751 C2 C8 H20 112.677
H3 C1 C5 107.809 H3 C1 C6 107.809
H4 C2 C7 107.809 H4 C2 C8 107.809
H9 C5 H13 107.300 H9 C5 H14 107.693
H10 C6 H15 107.300 H10 C6 H16 107.693
H11 C7 H17 107.300 H11 C7 H18 107.693
H12 C8 H19 107.300 H12 C8 H20 107.693
H13 C5 H14 107.322 H15 C6 H16 107.322
H17 C7 H18 107.322 H19 C8 H20 107.322

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