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Geometry for C6H14 (Pentane, 3-methyl-) 1A' CS

1910171554
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 INChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0838 -0.1829 0.0000   0.1410 0.1165 -0.0838
C2 1.3141 -0.8196 0.0000   0.6317 0.5222 1.3141
H3 -0.8330 -1.0010 0.0000   0.7715 0.6378 -0.8330
C4 -0.3279 0.6656 1.2649   0.2929 -1.3990 -0.3279
C5 -0.3279 0.6656 -1.2649   -1.3189 0.5508 -0.3279
C6 -0.3279 -0.1166 2.5830   1.7357 -1.9165 -0.3279
C7 -0.3279 -0.1166 -2.5830   -1.5559 2.0651 -0.3279
H8 2.0944 -0.0386 0.0000   0.0297 0.0246 2.0944
H9 1.4746 -1.4533 0.8851   1.6841 0.2438 1.4746
H10 1.4746 -1.4533 -0.8851   0.5562 1.6082 1.4746
H11 0.4351 1.4656 1.3085   -0.2959 -1.9424 0.4351
H12 0.4351 1.4656 -1.3085   -1.9634 0.0747 0.4351
H13 -1.2995 1.1798 1.1554   -0.1732 -1.6422 -1.2995
H14 -1.2995 1.1798 -1.1554   -1.6455 0.1388 -1.2995
H15 -0.5727 0.5403 3.4319   1.7702 -2.9894 -0.5727
H16 -0.5727 0.5403 -3.4319   -2.6031 2.3009 -0.5727
H17 -1.0758 -0.9265 2.5638   2.3476 -1.3857 -1.0758
H18 0.6513 -0.5724 2.7959   2.2226 -1.7902 0.6513
H19 -1.0758 -0.9265 -2.5638   -0.9194 2.5664 -1.0758
H20 0.6513 -0.5724 -2.7959   -1.3402 2.5196 0.6513
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5361 1.1093 1.5425 1.5425 2.5954 2.5954 2.1830 2.1968 2.1968 2.1678 2.1678 2.1610 2.1610 3.5412 3.5412 2.8478 2.9170 2.8478 2.9170
C2 1.5361 2.1547 2.5499 2.5499 3.1404 3.1404 1.1041 1.1003 1.1003 2.7762 2.7762 3.4876 3.4876 4.1458 4.1458 3.5065 2.8840 3.5065 2.8840
H3 1.1093 2.1547 2.1524 2.1524 2.7766 2.7766 3.0816 2.5126 2.5126 3.0667 3.0667 2.5117 2.5117 3.7712 3.7712 2.5763 3.1943 2.5763 3.1943
C4 1.5425 2.5499 2.1524 2.5297 1.5328 3.9266 2.8219 2.8077 3.5159 1.1064 2.8008 1.1047 2.6582 2.1845 4.7049 2.1867 2.1990 4.2134 4.3567
C5 1.5425 2.5499 2.1524 2.5297 3.9266 1.5328 2.8219 3.5159 2.8077 2.8008 1.1064 2.6582 1.1047 4.7049 2.1845 4.2134 4.3567 2.1867 2.1990
C6 2.5954 3.1404 2.7766 1.5328 3.9266 5.1660 3.5420 2.8140 4.1308 2.1703 4.2696 2.1594 4.0744 1.1010 6.0557 1.1026 1.1008 5.2636 5.4863
C7 2.5954 3.1404 2.7766 3.9266 1.5328 5.1660 3.5420 4.1308 2.8140 4.2696 2.1703 4.0744 2.1594 6.0557 1.1010 5.2636 5.4863 1.1026 1.1008
H8 2.1830 1.1041 3.0816 2.8219 2.8219 3.5420 3.5420 1.7802 1.7802 2.5939 2.5939 3.7865 3.7865 4.3849 4.3849 4.1727 3.1913 4.1727 3.1913
H9 2.1968 1.1003 2.5126 2.8077 3.5159 2.8140 4.1308 1.7802 1.7702 3.1274 3.7964 3.8343 4.3350 3.8279 5.1772 3.0984 2.2594 4.3217 3.8734
H10 2.1968 1.1003 2.5126 3.5159 2.8077 4.1308 2.8140 1.7802 1.7702 3.7964 3.1274 4.3350 3.8343 5.1772 3.8279 4.3217 3.8734 3.0984 2.2594
H11 2.1678 2.7762 3.0667 1.1064 2.8008 2.1703 4.2696 2.5939 3.1274 3.7964 2.6170 1.7646 3.0268 2.5260 4.9340 3.0953 2.5323 4.7958 4.5877
H12 2.1678 2.7762 3.0667 2.8008 1.1064 4.2696 2.1703 2.5939 3.7964 3.1274 2.6170 3.0268 1.7646 4.9340 2.5260 4.7958 4.5877 3.0953 2.5323
H13 2.1610 3.4876 2.5117 1.1047 2.6582 2.1594 4.0744 3.7865 3.8343 4.3350 1.7646 3.0268 2.3108 2.4738 4.6884 2.5437 3.0930 4.2801 4.7422
H14 2.1610 3.4876 2.5117 2.6582 1.1047 4.0744 2.1594 3.7865 4.3350 3.8343 3.0268 1.7646 2.3108 4.6884 2.4738 4.2801 4.7422 2.5437 3.0930
H15 3.5412 4.1458 3.7712 2.1845 4.7049 1.1010 6.0557 4.3849 3.8279 5.1772 2.5260 4.9340 2.4738 4.6884 6.8639 1.7772 1.7723 6.1930 6.4438
H16 3.5412 4.1458 3.7712 4.7049 2.1845 6.0557 1.1010 4.3849 5.1772 3.8279 4.9340 2.5260 4.6884 2.4738 6.8639 6.1930 6.4438 1.7772 1.7723
H17 2.8478 3.5065 2.5763 2.1867 4.2134 1.1026 5.2636 4.1727 3.0984 4.3217 3.0953 4.7958 2.5437 4.2801 1.7772 6.1930 1.7782 5.1276 5.6422
H18 2.9170 2.8840 3.1943 2.1990 4.3567 1.1008 5.4863 3.1913 2.2594 3.8734 2.5323 4.5877 3.0930 4.7422 1.7723 6.4438 1.7782 5.6422 5.5918
H19 2.8478 3.5065 2.5763 4.2134 2.1867 5.2636 1.1026 4.1727 4.3217 3.0984 4.7958 3.0953 4.2801 2.5437 6.1930 1.7772 5.1276 5.6422 1.7782
H20 2.9170 2.8840 3.1943 4.3567 2.1990 5.4863 1.1008 3.1913 3.8734 2.2594 4.5877 2.5323 4.7422 3.0930 6.4438 1.7723 5.6422 5.5918 1.7782
Maximum atom distance is 6.8639Å between atoms H15 and H16.
picture of Pentane, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C6 115.116 C1 C5 C7 115.116
C2 C1 C4 111.839 C2 C1 C5 111.839
C4 C1 C5 110.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.484 C1 C2 H9 111.809
C1 C2 H10 111.809 C1 C4 H11 108.724
C1 C4 H13 108.295 C1 C5 H12 108.724
C1 C5 H14 108.295 C2 C1 H3 107.991
H3 C1 C4 107.387 H3 C1 C5 107.387
C4 C6 H15 111.012 C4 C6 H17 111.093
C4 C6 H18 112.186 C5 C7 H16 111.012
C5 C7 H19 111.093 C5 C7 H20 112.186
C6 C4 H11 109.579 C6 C4 H13 108.830
C7 C5 H12 109.579 C7 C5 H14 108.830
H8 C2 H9 107.716 H8 C2 H10 107.716
H9 C2 H10 107.101 H11 C4 H13 105.894
H12 C5 H14 105.894 H15 C6 H17 107.510
H15 C6 H18 107.205 H16 C7 H19 107.510
H16 C7 H20 107.205 H17 C6 H18 107.612
H19 C7 H20 107.612

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