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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

HF/Def2TZVPP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2292 0.7524 0.0000   0.7217 0.0000 -0.3126
C2 0.2292 -0.7524 0.0000   -0.7217 0.0000 0.3126
H3 -1.3188 0.7544 0.0000   0.6007 0.0000 -1.3955
H4 1.3188 -0.7544 0.0000   -0.6007 0.0000 1.3955
C5 0.2292 1.5590 1.2224   1.5749 1.2224 0.0518
C6 0.2292 1.5590 -1.2224   1.5749 -1.2224 0.0518
C7 -0.2292 -1.5590 1.2224   -1.5749 1.2224 -0.0518
C8 -0.2292 -1.5590 -1.2224   -1.5749 -1.2224 -0.0518
H9 1.3066 1.6929 1.2088   1.8296 1.2088 1.1072
H10 1.3066 1.6929 -1.2088   1.8296 -1.2088 1.1072
H11 -1.3066 -1.6929 1.2088   -1.8296 1.2088 -1.1072
H12 -1.3066 -1.6929 -1.2088   -1.8296 -1.2088 -1.1072
H13 -0.2169 2.5474 1.2140   2.5066 1.2140 -0.5030
H14 -0.0297 1.1147 2.1673   1.1042 2.1673 -0.1553
H15 -0.2169 2.5474 -1.2140   2.5066 -1.2140 -0.5030
H16 -0.0297 1.1147 -2.1673   1.1042 -2.1673 -0.1553
H17 0.2169 -2.5474 1.2140   -2.5066 1.2140 0.5030
H18 0.0297 -1.1147 2.1673   -1.1042 2.1673 0.1553
H19 0.2169 -2.5474 -1.2140   -2.5066 -1.2140 0.5030
H20 0.0297 -1.1147 -2.1673   -1.1042 -2.1673 0.1553
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 1.5730 1.0896 2.1602 1.5346 1.5346 2.6147 2.6147 2.1690 2.1690 2.9328 2.9328 2.1670 2.2064 2.1670 2.2064 3.5442 2.8723 3.5442 2.8723
C2 1.5730 2.1602 1.0896 2.6147 2.6147 1.5346 1.5346 2.9328 2.9328 2.1690 2.1690 3.5442 2.8723 3.5442 2.8723 2.1670 2.2064 2.1670 2.2064
H3 1.0896 2.1602 3.0387 2.1303 2.1303 2.8343 2.8343 3.0389 3.0389 2.7296 2.7296 2.4296 2.5474 2.4296 2.5474 3.8385 3.1637 3.8385 3.1637
H4 2.1602 1.0896 3.0387 2.8343 2.8343 2.1303 2.1303 2.7296 2.7296 3.0389 3.0389 3.8385 3.1637 3.8385 3.1637 2.4296 2.5474 2.4296 2.5474
C5 1.5346 2.6147 2.1303 2.8343 2.4448 3.1515 3.9886 1.0858 2.6626 3.5964 4.3410 1.0845 1.0758 2.6668 3.4285 4.1064 2.8427 4.7748 4.3218
C6 1.5346 2.6147 2.1303 2.8343 2.4448 3.9886 3.1515 2.6626 1.0858 4.3410 3.5964 2.6668 3.4285 1.0845 1.0758 4.7748 4.3218 4.1064 2.8427
C7 2.6147 1.5346 2.8343 2.1303 3.1515 3.9886 2.4448 3.5964 4.3410 1.0858 2.6626 4.1064 2.8427 4.7748 4.3218 1.0845 1.0758 2.6668 3.4285
C8 2.6147 1.5346 2.8343 2.1303 3.9886 3.1515 2.4448 4.3410 3.5964 2.6626 1.0858 4.7748 4.3218 4.1064 2.8427 2.6668 3.4285 1.0845 1.0758
H9 2.1690 2.9328 3.0389 2.7296 1.0858 2.6626 3.5964 4.3410 2.4176 4.2770 4.9130 1.7468 1.7432 2.9868 3.6767 4.3781 3.2299 5.0037 4.5729
H10 2.1690 2.9328 3.0389 2.7296 2.6626 1.0858 4.3410 3.5964 2.4176 4.9130 4.2770 2.9868 3.6767 1.7468 1.7432 5.0037 4.5729 4.3781 3.2299
H11 2.9328 2.1690 2.7296 3.0389 3.5964 4.3410 1.0858 2.6626 4.2770 4.9130 2.4176 4.3781 3.2299 5.0037 4.5729 1.7468 1.7432 2.9868 3.6767
H12 2.9328 2.1690 2.7296 3.0389 4.3410 3.5964 2.6626 1.0858 4.9130 4.2770 2.4176 5.0037 4.5729 4.3781 3.2299 2.9868 3.6767 1.7468 1.7432
H13 2.1670 3.5442 2.4296 3.8385 1.0845 2.6668 4.1064 4.7748 1.7468 2.9868 4.3781 5.0037 1.7311 2.4280 3.6771 5.1132 3.7921 5.6604 4.9905
H14 2.2064 2.8723 2.5474 3.1637 1.0758 3.4285 2.8427 4.3218 1.7432 3.6767 3.2299 4.5729 1.7311 3.6771 4.3347 3.7921 2.2301 4.9905 4.8747
H15 2.1670 3.5442 2.4296 3.8385 2.6668 1.0845 4.7748 4.1064 2.9868 1.7468 5.0037 4.3781 2.4280 3.6771 1.7311 5.6604 4.9905 5.1132 3.7921
H16 2.2064 2.8723 2.5474 3.1637 3.4285 1.0758 4.3218 2.8427 3.6767 1.7432 4.5729 3.2299 3.6771 4.3347 1.7311 4.9905 4.8747 3.7921 2.2301
H17 3.5442 2.1670 3.8385 2.4296 4.1064 4.7748 1.0845 2.6668 4.3781 5.0037 1.7468 2.9868 5.1132 3.7921 5.6604 4.9905 1.7311 2.4280 3.6771
H18 2.8723 2.2064 3.1637 2.5474 2.8427 4.3218 1.0758 3.4285 3.2299 4.5729 1.7432 3.6767 3.7921 2.2301 4.9905 4.8747 1.7311 3.6771 4.3347
H19 3.5442 2.1670 3.8385 2.4296 4.7748 4.1064 2.6668 1.0845 5.0037 4.3781 2.9868 1.7468 5.6604 4.9905 5.1132 3.7921 2.4280 3.6771 1.7311
H20 2.8723 2.2064 3.1637 2.5474 4.3218 2.8427 3.4285 1.0758 4.5729 3.2299 3.6767 1.7432 4.9905 4.8747 3.7921 2.2301 3.6771 4.3347 1.7311
Maximum atom distance is 5.6604Å 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 114.567 C1 C2 C8 114.567
C2 C1 C5 114.567 C2 C1 C6 114.567
C5 C1 C6 105.605 C7 C2 C8 105.605
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.048 C1 C5 H9 110.565
C1 C5 H13 110.487 C1 C5 H14 114.249
C1 C6 H10 110.565 C1 C6 H15 110.487
C1 C6 H16 114.249 C2 C1 H3 107.048
C2 C7 H11 110.565 C2 C7 H17 110.487
C2 C7 H18 114.249 C2 C8 H12 110.565
C2 C8 H19 110.487 C2 C8 H20 114.249
H3 C1 C5 107.322 H3 C1 C6 107.322
H4 C2 C7 107.322 H4 C2 C8 107.322
H9 C5 H13 107.198 H9 C5 H14 107.500
H10 C6 H15 107.198 H10 C6 H16 107.500
H11 C7 H17 107.198 H11 C7 H18 107.500
H12 C8 H19 107.198 H12 C8 H20 107.500
H13 C5 H14 106.514 H15 C6 H16 106.514
H17 C7 H18 106.514 H19 C8 H20 106.514

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