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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0988 -0.1805 0.0000   0.1366 0.1179 -0.0988
C2 1.2684 -0.8613 0.0000   0.6521 0.5626 1.2684
H3 -0.8710 -0.9696 0.0000   0.7341 0.6334 -0.8710
C4 -0.3125 0.6717 1.2559   0.3119 -1.3897 -0.3125
C5 -0.3125 0.6717 -1.2559   -1.3291 0.5121 -0.3125
C6 -0.3125 -0.1024 2.5695   1.7561 -1.8786 -0.3125
C7 -0.3125 -0.1024 -2.5695   -1.6010 2.0124 -0.3125
H8 2.0722 -0.1107 0.0000   0.0838 0.0723 2.0722
H9 1.4038 -1.4986 0.8815   1.7105 0.3116 1.4038
H10 1.4038 -1.4986 -0.8815   0.5588 1.6464 1.4038
H11 0.4620 1.4545 1.2900   -0.2585 -1.9268 0.4620
H12 0.4620 1.4545 -1.2900   -1.9439 0.0265 0.4620
H13 -1.2728 1.1990 1.1563   -0.1525 -1.6587 -1.2728
H14 -1.2728 1.1990 -1.1563   -1.6632 0.0922 -1.2728
H15 -0.5556 0.5580 3.4115   1.8061 -2.9474 -0.5556
H16 -0.5556 0.5580 -3.4115   -2.6510 2.2184 -0.5556
H17 -1.0600 -0.9077 2.5528   2.3549 -1.3399 -1.0600
H18 0.6632 -0.5557 2.7833   2.2389 -1.7443 0.6632
H19 -1.0600 -0.9077 -2.5528   -0.9804 2.5258 -1.0600
H20 0.6632 -0.5557 -2.7833   -1.3975 2.4703 0.6632
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 1.5273 1.1041 1.5328 1.5328 2.5796 2.5796 2.1721 2.1846 2.1846 2.1567 2.1567 2.1490 2.1490 3.5202 3.5202 2.8230 2.9100 2.8230 2.9100
C2 1.5273 2.1421 2.5351 2.5351 3.1108 3.1108 1.0998 1.0962 1.0962 2.7707 2.7707 3.4698 3.4698 4.1206 4.1206 3.4554 2.8646 3.4554 2.8646
H3 1.1041 2.1421 2.1409 2.1409 2.7688 2.7688 3.0660 2.4964 2.4964 3.0524 3.0524 2.4903 2.4903 3.7511 3.7511 2.5606 3.2049 2.5606 3.2049
C4 1.5328 2.5351 2.1409 2.5119 1.5247 3.9030 2.8065 2.7922 3.4964 1.1017 2.7739 1.1001 2.6493 2.1722 4.6751 2.1760 2.1889 4.1904 4.3329
C5 1.5328 2.5351 2.1409 2.5119 3.9030 1.5247 2.8065 3.4964 2.7922 2.7739 1.1017 2.6493 1.1001 4.6751 2.1722 4.1904 4.3329 2.1760 2.1889
C6 2.5796 3.1108 2.7688 1.5247 3.9030 5.1390 3.5056 2.7829 4.0994 2.1589 4.2331 2.1479 4.0617 1.0973 6.0222 1.0988 1.0969 5.2388 5.4598
C7 2.5796 3.1108 2.7688 3.9030 1.5247 5.1390 3.5056 4.0994 2.7829 4.2331 2.1589 4.0617 2.1479 6.0222 1.0973 5.2388 5.4598 1.0988 1.0969
H8 2.1721 1.0998 3.0660 2.8065 2.8065 3.5056 3.5056 1.7749 1.7749 2.5897 2.5897 3.7738 3.7738 4.3578 4.3578 4.1186 3.1512 4.1186 3.1512
H9 2.1846 1.0962 2.4964 2.7922 3.4964 2.7829 4.0994 1.7749 1.7631 3.1265 3.7846 3.8102 4.3121 3.8039 5.1477 3.0352 2.2482 4.2678 3.8560
H10 2.1846 1.0962 2.4964 3.4964 2.7922 4.0994 2.7829 1.7749 1.7631 3.7846 3.1265 4.3121 3.8102 5.1477 3.8039 4.2678 3.8560 3.0352 2.2482
H11 2.1567 2.7707 3.0524 1.1017 2.7739 2.1589 4.2331 2.5897 3.1265 3.7846 2.5800 1.7586 3.0098 2.5179 4.8931 3.0807 2.5122 4.7606 4.5467
H12 2.1567 2.7707 3.0524 2.7739 1.1017 4.2331 2.1589 2.5897 3.7846 3.1265 2.5800 3.0098 1.7586 4.8931 2.5179 4.7606 4.5467 3.0807 2.5122
H13 2.1490 3.4698 2.4903 1.1001 2.6493 2.1479 4.0617 3.7738 3.8102 4.3121 1.7586 3.0098 2.3125 2.4518 4.6679 2.5365 3.0781 4.2709 4.7273
H14 2.1490 3.4698 2.4903 2.6493 1.1001 4.0617 2.1479 3.7738 4.3121 3.8102 3.0098 1.7586 2.3125 4.6679 2.4518 4.2709 4.7273 2.5365 3.0781
H15 3.5202 4.1206 3.7511 2.1722 4.6751 1.0973 6.0222 4.3578 3.8039 5.1477 2.5179 4.8931 2.4518 4.6679 6.8229 1.7719 1.7664 6.1624 6.4109
H16 3.5202 4.1206 3.7511 4.6751 2.1722 6.0222 1.0973 4.3578 5.1477 3.8039 4.8931 2.5179 4.6679 2.4518 6.8229 6.1624 6.4109 1.7719 1.7664
H17 2.8230 3.4554 2.5606 2.1760 4.1904 1.0988 5.2388 4.1186 3.0352 4.2678 3.0807 4.7606 2.5365 4.2709 1.7719 6.1624 1.7738 5.1056 5.6184
H18 2.9100 2.8646 3.2049 2.1889 4.3329 1.0969 5.4598 3.1512 2.2482 3.8560 2.5122 4.5467 3.0781 4.7273 1.7664 6.4109 1.7738 5.6184 5.5665
H19 2.8230 3.4554 2.5606 4.1904 2.1760 5.2388 1.0988 4.1186 4.2678 3.0352 4.7606 3.0807 4.2709 2.5365 6.1624 1.7719 5.1056 5.6184 1.7738
H20 2.9100 2.8646 3.2049 4.3329 2.1889 5.4598 1.0969 3.1512 3.8560 2.2482 4.5467 2.5122 4.7273 3.0781 6.4109 1.7664 5.6184 5.5665 1.7738
Maximum atom distance is 6.8229Å 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 115.064 C1 C5 C7 115.064
C2 C1 C4 111.879 C2 C1 C5 111.879
C4 C1 C5 110.050
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.493 C1 C2 H9 111.703
C1 C2 H10 111.703 C1 C4 H11 108.804
C1 C4 H13 108.298 C1 C5 H12 108.804
C1 C5 H14 108.298 C2 C1 H3 107.908
H3 C1 C4 107.449 H3 C1 C5 107.449
C4 C6 H15 110.822 C4 C6 H17 111.038
C4 C6 H18 112.190 C5 C7 H16 110.822
C5 C7 H19 111.038 C5 C7 H20 112.190
C6 C4 H11 109.520 C6 C4 H13 108.750
C7 C5 H12 109.520 C7 C5 H14 108.750
H8 C2 H9 107.847 H8 C2 H10 107.847
H9 C2 H10 107.057 H11 C4 H13 106.017
H12 C5 H14 106.017 H15 C6 H17 107.577
H15 C6 H18 107.232 H16 C7 H19 107.577
H16 C7 H20 107.232 H17 C6 H18 107.773
H19 C7 H20 107.773

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