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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

TPSSh/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2308 0.7494 0.0000   -0.0253 0.2294 0.7494
C2 0.2308 -0.7494 0.0000   0.0253 -0.2294 -0.7494
H3 -1.3303 0.7481 0.0000   -0.1458 1.3222 0.7481
H4 1.3303 -0.7481 0.0000   0.1458 -1.3222 -0.7481
C5 0.2308 1.5377 1.2338   1.2517 -0.0941 1.5377
C6 0.2308 1.5377 -1.2338   -1.2011 -0.3646 1.5377
C7 -0.2308 -1.5377 1.2338   1.2011 0.3646 -1.5377
C8 -0.2308 -1.5377 -1.2338   -1.2517 0.0941 -1.5377
H9 1.3190 1.6561 1.2277   1.3649 -1.1765 1.6561
H10 1.3190 1.6561 -1.2277   -1.0758 -1.4457 1.6561
H11 -1.3190 -1.6561 1.2277   1.0758 1.4457 -1.6561
H12 -1.3190 -1.6561 -1.2277   -1.3649 1.1765 -1.6561
H13 -0.2052 2.5402 1.2392   1.2093 0.3398 2.5402
H14 -0.0445 1.0671 2.1765   2.1585 0.2828 1.0671
H15 -0.2052 2.5402 -1.2392   -1.2542 0.0681 2.5402
H16 -0.0445 1.0671 -2.1765   -2.1682 -0.1943 1.0671
H17 0.2052 -2.5402 1.2392   1.2542 -0.0681 -2.5402
H18 0.0445 -1.0671 2.1765   2.1682 0.1943 -1.0671
H19 0.2052 -2.5402 -1.2392   -1.2093 -0.3398 -2.5402
H20 0.0445 -1.0671 -2.1765   -2.1585 -0.2828 -1.0671
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 1.5681 1.0995 2.1631 1.5352 1.5352 2.5986 2.5986 2.1752 2.1752 2.9117 2.9117 2.1779 2.2074 2.1779 2.2074 3.5421 2.8482 3.5421 2.8482
C2 1.5681 2.1631 1.0995 2.5986 2.5986 1.5352 1.5352 2.9117 2.9117 2.1752 2.1752 3.5421 2.8482 3.5421 2.8482 2.1779 2.2074 2.1779 2.2074
H3 1.0995 2.1631 3.0524 2.1407 2.1407 2.8207 2.8207 3.0579 3.0579 2.6996 2.6996 2.4521 2.5479 2.4521 2.5479 3.8349 3.1499 3.8349 3.1499
H4 2.1631 1.0995 3.0524 2.8207 2.8207 2.1407 2.1407 2.6996 2.6996 3.0579 3.0579 3.8349 3.1499 3.8349 3.1499 2.4521 2.5479 2.4521 2.5479
C5 1.5352 2.5986 2.1407 2.8207 2.4676 3.1098 3.9699 1.0947 2.6940 3.5499 4.3199 1.0932 1.0890 2.7039 3.4536 4.0779 2.7763 4.7692 4.2953
C6 1.5352 2.5986 2.1407 2.8207 2.4676 3.9699 3.1098 2.6940 1.0947 4.3199 3.5499 2.7039 3.4536 1.0932 1.0890 4.7692 4.2953 4.0779 2.7763
C7 2.5986 1.5352 2.8207 2.1407 3.1098 3.9699 2.4676 3.5499 4.3199 1.0947 2.6940 4.0779 2.7763 4.7692 4.2953 1.0932 1.0890 2.7039 3.4536
C8 2.5986 1.5352 2.8207 2.1407 3.9699 3.1098 2.4676 4.3199 3.5499 2.6940 1.0947 4.7692 4.2953 4.0779 2.7763 2.7039 3.4536 1.0932 1.0890
H9 2.1752 2.9117 3.0579 2.6996 1.0947 2.6940 3.5499 4.3199 2.4555 4.2344 4.8948 1.7621 1.7625 3.0316 3.7142 4.3416 3.1528 4.9935 4.5419
H10 2.1752 2.9117 3.0579 2.6996 2.6940 1.0947 4.3199 3.5499 2.4555 4.8948 4.2344 3.0316 3.7142 1.7621 1.7625 4.9935 4.5419 4.3416 3.1528
H11 2.9117 2.1752 2.6996 3.0579 3.5499 4.3199 1.0947 2.6940 4.2344 4.8948 2.4555 4.3416 3.1528 4.9935 4.5419 1.7621 1.7625 3.0316 3.7142
H12 2.9117 2.1752 2.6996 3.0579 4.3199 3.5499 2.6940 1.0947 4.8948 4.2344 2.4555 4.9935 4.5419 4.3416 3.1528 3.0316 3.7142 1.7621 1.7625
H13 2.1779 3.5421 2.4521 3.8349 1.0932 2.7039 4.0779 4.7692 1.7621 3.0316 4.3416 4.9935 1.7534 2.4784 3.7233 5.0969 3.7354 5.6676 4.9741
H14 2.2074 2.8482 2.5479 3.1499 1.0890 3.4536 2.7763 4.2953 1.7625 3.7142 3.1528 4.5419 1.7534 3.7233 4.3530 3.7354 2.1360 4.9741 4.8488
H15 2.1779 3.5421 2.4521 3.8349 2.7039 1.0932 4.7692 4.0779 3.0316 1.7621 4.9935 4.3416 2.4784 3.7233 1.7534 5.6676 4.9741 5.0969 3.7354
H16 2.2074 2.8482 2.5479 3.1499 3.4536 1.0890 4.2953 2.7763 3.7142 1.7625 4.5419 3.1528 3.7233 4.3530 1.7534 4.9741 4.8488 3.7354 2.1360
H17 3.5421 2.1779 3.8349 2.4521 4.0779 4.7692 1.0932 2.7039 4.3416 4.9935 1.7621 3.0316 5.0969 3.7354 5.6676 4.9741 1.7534 2.4784 3.7233
H18 2.8482 2.2074 3.1499 2.5479 2.7763 4.2953 1.0890 3.4536 3.1528 4.5419 1.7625 3.7142 3.7354 2.1360 4.9741 4.8488 1.7534 3.7233 4.3530
H19 3.5421 2.1779 3.8349 2.4521 4.7692 4.0779 2.7039 1.0932 4.9935 4.3416 3.0316 1.7621 5.6676 4.9741 5.0969 3.7354 2.4784 3.7233 1.7534
H20 2.8482 2.2074 3.1499 2.5479 4.2953 2.7763 3.4536 1.0890 4.5419 3.1528 3.7142 1.7625 4.9741 4.8488 3.7354 2.1360 3.7233 4.3530 1.7534
Maximum atom distance is 5.6676Å 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 113.722 C1 C2 C8 113.722
C2 C1 C5 113.722 C2 C1 C6 113.722
C5 C1 C6 106.969 C7 C2 C8 106.969
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.052 C1 C5 H9 110.484
C1 C5 H13 110.795 C1 C5 H14 113.441
C1 C6 H10 110.484 C1 C6 H15 110.795
C1 C6 H16 113.441 C2 C1 H3 107.052
C2 C7 H11 110.484 C2 C7 H17 110.795
C2 C7 H18 113.441 C2 C8 H12 110.484
C2 C8 H19 110.795 C2 C8 H20 113.441
H3 C1 C5 107.529 H3 C1 C6 107.529
H4 C2 C7 107.529 H4 C2 C8 107.529
H9 C5 H13 107.292 H9 C5 H14 107.629
H10 C6 H15 107.292 H10 C6 H16 107.629
H11 C7 H17 107.292 H11 C7 H18 107.629
H12 C8 H19 107.292 H12 C8 H20 107.629
H13 C5 H14 106.930 H15 C6 H16 106.930
H17 C7 H18 106.930 H19 C8 H20 106.930

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