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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0893 -0.1812 0.0000   0.1381 0.1173 -0.0893
C2 1.2999 -0.8302 0.0000   0.6329 0.5374 1.2999
H3 -0.8411 -0.9868 0.0000   0.7522 0.6387 -0.8411
C4 -0.3230 0.6684 1.2617   0.3071 -1.3944 -0.3230
C5 -0.3230 0.6684 -1.2617   -1.3262 0.5291 -0.3230
C6 -0.3230 -0.1144 2.5771   1.7552 -1.8904 -0.3230
C7 -0.3230 -0.1144 -2.5771   -1.5808 2.0385 -0.3230
H8 2.0810 -0.0591 0.0000   0.0450 0.0382 2.0810
H9 1.4515 -1.4608 0.8806   1.6835 0.2742 1.4515
H10 1.4515 -1.4608 -0.8806   0.5435 1.6167 1.4515
H11 0.4420 1.4571 1.3028   -0.2675 -1.9362 0.4420
H12 0.4420 1.4571 -1.3028   -1.9539 0.0500 0.4420
H13 -1.2862 1.1848 1.1569   -0.1543 -1.6487 -1.2862
H14 -1.2862 1.1848 -1.1569   -1.6519 0.1150 -1.2862
H15 -0.5764 0.5371 3.4201   1.8043 -2.9547 -0.5764
H16 -0.5764 0.5371 -3.4201   -2.6231 2.2594 -0.5764
H17 -1.0601 -0.9257 2.5501   2.3562 -1.3447 -1.0601
H18 0.6537 -0.5594 2.7901   2.2323 -1.7648 0.6537
H19 -1.0601 -0.9257 -2.5501   -0.9449 2.5430 -1.0601
H20 0.6537 -0.5594 -2.7901   -1.3795 2.4889 0.6537
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 1.5333 1.1019 1.5390 1.5390 2.5885 2.5885 2.1737 2.1879 2.1879 2.1595 2.1595 2.1534 2.1534 3.5285 3.5285 2.8284 2.9120 2.8284 2.9120
C2 1.5333 2.1467 2.5440 2.5440 3.1285 3.1285 1.0977 1.0936 1.0936 2.7686 2.7686 3.4766 3.4766 4.1336 4.1336 3.4759 2.8768 3.4759 2.8768
H3 1.1019 2.1467 2.1448 2.1448 2.7696 2.7696 3.0658 2.5012 2.5012 3.0522 3.0522 2.5005 2.5005 3.7536 3.7536 2.5602 3.1940 2.5602 3.1940
C4 1.5390 2.5440 2.1448 2.5234 1.5307 3.9178 2.8108 2.7978 3.5031 1.0995 2.7899 1.0979 2.6541 2.1772 4.6905 2.1782 2.1904 4.1969 4.3450
C5 1.5390 2.5440 2.1448 2.5234 3.9178 1.5307 2.8108 3.5031 2.7978 2.7899 1.0995 2.6541 1.0979 4.6905 2.1772 4.1969 4.3450 2.1782 2.1904
C6 2.5885 3.1285 2.7696 1.5307 3.9178 5.1541 3.5247 2.8000 4.1131 2.1630 4.2553 2.1523 4.0692 1.0951 6.0377 1.0965 1.0943 5.2430 5.4735
C7 2.5885 3.1285 2.7696 3.9178 1.5307 5.1541 3.5247 4.1131 2.8000 4.2553 2.1630 4.0692 2.1523 6.0377 1.0951 5.2430 5.4735 1.0965 1.0943
H8 2.1737 1.0977 3.0658 2.8108 2.8108 3.5247 3.5247 1.7710 1.7710 2.5850 2.5850 3.7715 3.7715 4.3720 4.3720 4.1377 3.1737 4.1377 3.1737
H9 2.1879 1.0936 2.5012 2.7978 3.5031 2.8000 4.1131 1.7710 1.7612 3.1163 3.7815 3.8172 4.3181 3.8148 5.1575 3.0630 2.2573 4.2853 3.8631
H10 2.1879 1.0936 2.5012 3.5031 2.7978 4.1131 2.8000 1.7710 1.7612 3.7815 3.1163 4.3181 3.8172 5.1575 3.8148 4.2853 3.8631 3.0630 2.2573
H11 2.1595 2.7686 3.0522 1.0995 2.7899 2.1630 4.2553 2.5850 3.1163 3.7815 2.6055 1.7556 3.0184 2.5232 4.9182 3.0805 2.5146 4.7726 4.5676
H12 2.1595 2.7686 3.0522 2.7899 1.0995 4.2553 2.1630 2.5850 3.7815 3.1163 2.6055 3.0184 1.7556 4.9182 2.5232 4.7726 4.5676 3.0805 2.5146
H13 2.1534 3.4766 2.5005 1.0979 2.6541 2.1523 4.0692 3.7715 3.8172 4.3181 1.7556 3.0184 2.3138 2.4587 4.6768 2.5389 3.0778 4.2716 4.7312
H14 2.1534 3.4766 2.5005 2.6541 1.0979 4.0692 2.1523 3.7715 4.3181 3.8172 3.0184 1.7556 2.3138 4.6768 2.4587 4.2716 4.7312 2.5389 3.0778
H15 3.5285 4.1336 3.7536 2.1772 4.6905 1.0951 6.0377 4.3720 3.8148 5.1575 2.5232 4.9182 2.4587 4.6768 6.8402 1.7694 1.7642 6.1657 6.4251
H16 3.5285 4.1336 3.7536 4.6905 2.1772 6.0377 1.0951 4.3720 5.1575 3.8148 4.9182 2.5232 4.6768 2.4587 6.8402 6.1657 6.4251 1.7694 1.7642
H17 2.8284 3.4759 2.5602 2.1782 4.1969 1.0965 5.2430 4.1377 3.0630 4.2853 3.0805 4.7726 2.5389 4.2716 1.7694 6.1657 1.7689 5.1001 5.6204
H18 2.9120 2.8768 3.1940 2.1904 4.3450 1.0943 5.4735 3.1737 2.2573 3.8631 2.5146 4.5676 3.0778 4.7312 1.7642 6.4251 1.7689 5.6204 5.5803
H19 2.8284 3.4759 2.5602 4.1969 2.1782 5.2430 1.0965 4.1377 4.2853 3.0630 4.7726 3.0805 4.2716 2.5389 6.1657 1.7694 5.1001 5.6204 1.7689
H20 2.9120 2.8768 3.1940 4.3450 2.1904 5.4735 1.0943 3.1737 3.8631 2.2573 4.5676 2.5146 4.7312 3.0778 6.4251 1.7642 5.6204 5.5803 1.7689
Maximum atom distance is 6.8402Å 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 114.972 C1 C5 C7 114.972
C2 C1 C4 111.797 C2 C1 C5 111.797
C4 C1 C5 110.137
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.326 C1 C2 H9 111.696
C1 C2 H10 111.696 C1 C4 H11 108.718
C1 C4 H13 108.341 C1 C5 H12 108.718
C1 C5 H14 108.341 C2 C1 H3 107.981
H3 C1 C4 107.456 H3 C1 C5 107.456
C4 C6 H15 110.935 C4 C6 H17 110.931
C4 C6 H18 112.043 C5 C7 H16 110.935
C5 C7 H19 110.931 C5 C7 H20 112.043
C6 C4 H11 109.556 C6 C4 H13 108.816
C7 C5 H12 109.556 C7 C5 H14 108.816
H8 C2 H9 107.841 H8 C2 H10 107.841
H9 C2 H10 107.260 H11 C4 H13 106.061
H12 C5 H14 106.061 H15 C6 H17 107.672
H15 C6 H18 107.372 H16 C7 H19 107.672
H16 C7 H20 107.372 H17 C6 H18 107.691
H19 C7 H20 107.691

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