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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

BLYP/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7813 0.0000   0.0000 -0.0000 0.7813
C2 0.0000 -0.7813 0.0000   -0.0000 0.0000 -0.7813
H3 -1.0556 1.1024 0.0000   -0.4261 0.9658 1.1024
H4 1.0556 -1.1024 0.0000   0.4261 -0.9658 -1.1024
C5 0.6715 1.3731 1.2607   1.4244 -0.1055 1.3731
C6 0.6715 1.3731 -1.2607   -0.8824 -1.1232 1.3731
C7 -0.6715 -1.3731 1.2607   0.8824 1.1232 -1.3731
C8 -0.6715 -1.3731 -1.2607   -1.4244 0.1055 -1.3731
H9 1.7136 1.0328 1.3461   1.9233 -1.0245 1.0328
H10 1.7136 1.0328 -1.3461   -0.5399 -2.1112 1.0328
H11 -1.7136 -1.0328 1.3461   0.5399 2.1112 -1.0328
H12 -1.7136 -1.0328 -1.3461   -1.9233 1.0245 -1.0328
H13 0.6864 2.4694 1.2102   1.3843 -0.1395 2.4694
H14 0.1515 1.0951 2.1836   2.0590 0.7427 1.0951
H15 0.6864 2.4694 -1.2102   -0.8302 -1.1165 2.4694
H16 0.1515 1.0951 -2.1836   -1.9366 -1.0200 1.0951
H17 -0.6864 -2.4694 1.2102   0.8302 1.1165 -2.4694
H18 -0.1515 -1.0951 2.1836   1.9366 1.0200 -1.0951
H19 -0.6864 -2.4694 -1.2102   -1.3843 0.1395 -2.4694
H20 -0.1515 -1.0951 -2.1836   -2.0590 -0.7427 -1.0951
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 1.5626 1.1034 2.1593 1.5461 1.5461 2.5849 2.5849 2.1936 2.1936 2.8354 2.8354 2.1876 2.2112 2.1876 2.2112 3.5359 2.8830 3.5359 2.8830
C2 1.5626 2.1593 1.1034 2.5849 2.5849 1.5461 1.5461 2.8354 2.8354 2.1936 2.1936 3.5359 2.8830 3.5359 2.8830 2.1876 2.2112 2.1876 2.2112
H3 1.1034 2.1593 3.0526 2.1553 2.1553 2.8045 2.8045 3.0799 3.0799 2.6085 2.6085 2.5234 2.4950 2.5234 2.4950 3.7893 3.2272 3.7893 3.2272
H4 2.1593 1.1034 3.0526 2.8045 2.8045 2.1553 2.1553 2.6085 2.6085 3.0799 3.0799 3.7893 3.2272 3.7893 3.2272 2.5234 2.4950 2.5234 2.4950
C5 1.5461 2.5849 2.1553 2.8045 2.5213 3.0570 3.9626 1.0996 2.8279 3.3888 4.2746 1.0975 1.0952 2.7032 3.4943 4.0756 2.7607 4.7659 4.3165
C6 1.5461 2.5849 2.1553 2.8045 2.5213 3.9626 3.0570 2.8279 1.0996 4.2746 3.3888 2.7032 3.4943 1.0975 1.0952 4.7659 4.3165 4.0756 2.7607
C7 2.5849 1.5461 2.8045 2.1553 3.0570 3.9626 2.5213 3.3888 4.2746 1.0996 2.8279 4.0756 2.7607 4.7659 4.3165 1.0975 1.0952 2.7032 3.4943
C8 2.5849 1.5461 2.8045 2.1553 3.9626 3.0570 2.5213 4.2746 3.3888 2.8279 1.0996 4.7659 4.3165 4.0756 2.7607 2.7032 3.4943 1.0975 1.0952
H9 2.1936 2.8354 3.0799 2.6085 1.0996 2.8279 3.3888 4.2746 2.6923 4.0016 4.8229 1.7713 1.7735 3.1071 3.8604 4.2477 2.9509 4.9558 4.5239
H10 2.1936 2.8354 3.0799 2.6085 2.8279 1.0996 4.2746 3.3888 2.6923 4.8229 4.0016 3.1071 3.8604 1.7713 1.7735 4.9558 4.5239 4.2477 2.9509
H11 2.8354 2.1936 2.6085 3.0799 3.3888 4.2746 1.0996 2.8279 4.0016 4.8229 2.6923 4.2477 2.9509 4.9558 4.5239 1.7713 1.7735 3.1071 3.8604
H12 2.8354 2.1936 2.6085 3.0799 4.2746 3.3888 2.8279 1.0996 4.8229 4.0016 2.6923 4.9558 4.5239 4.2477 2.9509 3.1071 3.8604 1.7713 1.7735
H13 2.1876 3.5359 2.5234 3.7893 1.0975 2.7032 4.0756 4.7659 1.7713 3.1071 4.2477 4.9558 1.7669 2.4205 3.7004 5.1259 3.7888 5.6687 4.9926
H14 2.2112 2.8830 2.4950 3.2272 1.0952 3.4943 2.7607 4.3165 1.7735 3.8604 2.9509 4.5239 1.7669 3.7004 4.3672 3.7888 2.2111 4.9926 4.8950
H15 2.1876 3.5359 2.5234 3.7893 2.7032 1.0975 4.7659 4.0756 3.1071 1.7713 4.9558 4.2477 2.4205 3.7004 1.7669 5.6687 4.9926 5.1259 3.7888
H16 2.2112 2.8830 2.4950 3.2272 3.4943 1.0952 4.3165 2.7607 3.8604 1.7735 4.5239 2.9509 3.7004 4.3672 1.7669 4.9926 4.8950 3.7888 2.2111
H17 3.5359 2.1876 3.7893 2.5234 4.0756 4.7659 1.0975 2.7032 4.2477 4.9558 1.7713 3.1071 5.1259 3.7888 5.6687 4.9926 1.7669 2.4205 3.7004
H18 2.8830 2.2112 3.2272 2.4950 2.7607 4.3165 1.0952 3.4943 2.9509 4.5239 1.7735 3.8604 3.7888 2.2111 4.9926 4.8950 1.7669 3.7004 4.3672
H19 3.5359 2.1876 3.7893 2.5234 4.7659 4.0756 2.7032 1.0975 4.9558 4.2477 3.1071 1.7713 5.6687 4.9926 5.1259 3.7888 2.4205 3.7004 1.7669
H20 2.8830 2.2112 3.2272 2.4950 4.3165 2.7607 3.4943 1.0952 4.5239 2.9509 3.8604 1.7735 4.9926 4.8950 3.7888 2.2111 3.7004 4.3672 1.7669
Maximum atom distance is 5.6687Å 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 112.506 C1 C2 C8 112.506
C2 C1 C5 112.506 C2 C1 C6 112.506
C5 C1 C6 109.251 C7 C2 C8 109.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 106.923 C1 C5 H9 110.886
C1 C5 H13 110.535 C1 C5 H14 112.569
C1 C6 H10 110.886 C1 C6 H15 110.535
C1 C6 H16 112.569 C2 C1 H3 106.923
C2 C7 H11 110.886 C2 C7 H17 110.535
C2 C7 H18 112.569 C2 C8 H12 110.886
C2 C8 H19 110.535 C2 C8 H20 112.569
H3 C1 C5 107.703 H3 C1 C6 107.703
H4 C2 C7 107.703 H4 C2 C8 107.703
H9 C5 H13 107.450 H9 C5 H14 107.812
H10 C6 H15 107.450 H10 C6 H16 107.812
H11 C7 H17 107.450 H11 C7 H18 107.812
H12 C8 H19 107.450 H12 C8 H20 107.812
H13 C5 H14 107.377 H15 C6 H16 107.377
H17 C7 H18 107.377 H19 C8 H20 107.377

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