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Geometry for C5H12S (1-Pentanethiol) 1A' C1

1910171554
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=ZRKMQKLGEQPLNS-UHFFFAOYSA-N

HF/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.5928 -3.2236 0.0000   -3.5837 -0.2939 0.0000
H2 2.9331 -3.4079 0.0000   -4.4316 0.7603 0.0000
C3 1.5545 -1.3363 0.0000   -1.9459 0.6448 0.0000
H4 2.0751 -0.9909 0.8802   -1.9178 1.2689 0.8802
H5 2.0751 -0.9909 -0.8802   -1.9178 1.2689 -0.8802
C6 0.0993 -0.8579 0.0000   -0.7866 -0.3565 0.0000
H7 -0.4105 -1.2541 -0.8720   -0.8639 -0.9975 -0.8720
H8 -0.4105 -1.2541 0.8720   -0.8639 -0.9975 0.8720
C9 0.0000 0.6782 0.0000   0.5815 0.3491 0.0000
H10 0.5142 1.0754 0.8721   0.6573 0.9944 0.8721
H11 0.5142 1.0754 -0.8721   0.6573 0.9944 -0.8721
C12 -1.4554 1.1769 0.0000   1.7582 -0.6419 0.0000
H13 -1.9702 0.7804 0.8710   1.6833 -1.2874 0.8710
H14 -1.9702 0.7804 -0.8710   1.6833 -1.2874 -0.8710
C15 -1.5580 2.7105 0.0000   3.1258 0.0596 0.0000
H16 -1.0779 3.1332 0.8774   3.2411 0.6888 0.8774
H17 -1.0779 3.1332 -0.8774   3.2411 0.6888 -0.8774
H18 -2.5938 3.0336 0.0000   3.9360 -0.6621 0.0000
Atom - Atom Distances (Å)
  S1 H2 C3 H4 H5 C6 H7 H8 C9 H10 H11 C12 H13 H14 C15 H16 H17 H18
S1 1.3529 1.8877 2.4479 2.4479 2.7977 2.9415 2.9415 4.2144 4.5173 4.5173 5.3531 5.4301 5.4301 6.7187 6.9507 6.9507 7.5286
H2 1.3529 2.4883 2.7116 2.7116 3.8122 4.0717 4.0717 5.0299 5.1684 5.1684 6.3466 6.5072 6.5072 7.5898 7.7230 7.7230 8.4876
C3 1.8877 2.4883 1.0794 1.0794 1.5319 2.1514 2.1514 2.5446 2.7676 2.7676 3.9212 4.2028 4.2028 5.1054 5.2608 5.2608 6.0253
H4 2.4479 2.7116 1.0794 1.7604 2.1671 3.0525 2.4995 2.8048 2.5897 3.1268 4.2354 4.4162 4.7507 5.2607 5.1914 5.4808 6.2265
H5 2.4479 2.7116 1.0794 1.7604 2.1671 2.4995 3.0525 2.8048 3.1268 2.5897 4.2354 4.7507 4.4162 5.2607 5.4808 5.1914 6.2265
C6 2.7977 3.8122 1.5319 2.1671 2.1671 1.0851 1.0851 1.5393 2.1611 2.1611 2.5607 2.7795 2.7795 3.9345 4.2526 4.2526 4.7325
H7 2.9415 4.0717 2.1514 3.0525 2.4995 1.0851 1.7441 2.1594 3.0535 2.5064 2.7861 3.1001 2.5636 4.2185 4.7702 4.4378 4.8900
H8 2.9415 4.0717 2.1514 2.4995 3.0525 1.0851 1.7441 2.1594 2.5064 3.0535 2.7861 2.5636 3.1001 4.2185 4.4378 4.7702 4.8900
C9 4.2144 5.0299 2.5446 2.8048 2.8048 1.5393 2.1594 2.1594 1.0875 1.0875 1.5384 2.1566 2.1566 2.5608 2.8211 2.8211 3.5036
H10 4.5173 5.1684 2.7676 2.5897 3.1268 2.1611 3.0535 2.5064 1.0875 1.7442 2.1564 2.5019 3.0492 2.7799 2.6018 3.1353 3.7755
H11 4.5173 5.1684 2.7676 3.1268 2.5897 2.1611 2.5064 3.0535 1.0875 1.7442 2.1564 3.0492 2.5019 2.7799 3.1353 2.6018 3.7755
C12 5.3531 6.3466 3.9212 4.2354 4.2354 2.5607 2.7861 2.7861 1.5384 2.1564 2.1564 1.0867 1.0867 1.5371 2.1770 2.1770 2.1779
H13 5.4301 6.5072 4.2028 4.4162 4.7507 2.7795 3.1001 2.5636 2.1566 2.5019 3.0492 1.0867 1.7420 2.1573 2.5163 3.0641 2.4948
H14 5.4301 6.5072 4.2028 4.7507 4.4162 2.7795 2.5636 3.1001 2.1566 3.0492 2.5019 1.0867 1.7420 2.1573 3.0641 2.5163 2.4948
C15 6.7187 7.5898 5.1054 5.2607 5.2607 3.9345 4.2185 4.2185 2.5608 2.7799 2.7799 1.5371 2.1573 2.1573 1.0858 1.0858 1.0850
H16 6.9507 7.7230 5.2608 5.1914 5.4808 4.2526 4.7702 4.4378 2.8211 2.6018 3.1353 2.1770 2.5163 3.0641 1.0858 1.7547 1.7542
H17 6.9507 7.7230 5.2608 5.4808 5.1914 4.2526 4.4378 4.7702 2.8211 3.1353 2.6018 2.1770 3.0641 2.5163 1.0858 1.7547 1.7542
H18 7.5286 8.4876 6.0253 6.2265 6.2265 4.7325 4.8900 4.8900 3.5036 3.7755 3.7755 2.1779 2.4948 2.4948 1.0850 1.7542 1.7542
Maximum atom distance is 8.4876Å between atoms H2 and H18.
picture of 1-Pentanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 C6 109.360 C3 C6 C9 111.898
C6 C9 C12 112.611 C9 C12 C15 112.739
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H4 108.070 S1 C3 H5 108.070
H2 S1 C3 98.988 C3 C6 H7 109.407
C3 C6 H8 109.407 H4 C3 H5 109.268
H4 C3 C6 110.991 H5 C3 C6 110.991
C6 C9 H10 109.510 C6 C9 H11 109.510
H7 C6 H8 106.967 H7 C6 C9 109.518
H8 C6 C9 109.518 C9 C12 H13 109.266
C9 C12 H14 109.266 H10 C9 H11 106.628
H10 C9 C12 109.201 H11 C9 C12 109.201
C12 C15 H16 111.035 C12 C15 H17 111.035
C12 C15 H18 111.151 H13 C12 H14 106.550
H13 C12 C15 109.414 H14 C12 C15 109.414
H16 C15 H17 107.813 H16 C15 H18 107.827
H17 C15 H18 107.827

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