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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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -2.5844 1.2941 0.0000   2.8882 0.1113 0.0000
H2 -3.6105 0.8510 0.0000   3.5738 0.9940 0.0000
C3 -1.4707 -0.0014 0.0000   1.2880 0.7098 0.0000
H4 -1.6608 -0.6118 0.9066   1.1605 1.3363 0.9066
H5 -1.6608 -0.6118 -0.9066   1.1605 1.3363 -0.9066
C6 0.0000 0.4237 0.0000   0.2042 -0.3713 0.0000
H7 0.1939 1.0371 -0.8647   0.3298 -1.0022 -0.8647
H8 0.1939 1.0371 0.8647   0.3298 -1.0022 0.8647
C9 0.9099 -0.8047 0.0000   -1.1850 0.2666 0.0000
H10 0.7159 -1.4114 0.8856   -1.3074 0.8918 0.8856
H11 0.7159 -1.4114 -0.8856   -1.3074 0.8918 -0.8856
C12 2.3837 -0.3821 0.0000   -2.2728 -0.8137 0.0000
H13 2.5908 0.2076 0.8914   -2.1701 -1.4303 0.8914
H14 2.5908 0.2076 -0.8914   -2.1701 -1.4303 -0.8914
C15 3.2976 -1.6103 0.0000   -3.6654 -0.1779 0.0000
H16 3.1079 -2.2251 0.8642   -3.7954 0.4522 0.8642
H17 3.1079 -2.2251 -0.8642   -3.7954 0.4522 -0.8642
H18 4.3435 -1.3018 0.0000   -4.4333 -0.9522 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 1.1176 1.7084 2.3038 2.3038 2.7271 2.9211 2.9211 4.0762 4.3585 4.3585 5.2433 5.3627 5.3627 6.5600 6.7479 6.7479 7.3984
H2 1.1176 2.3033 2.6005 2.6005 3.6357 3.9059 3.9059 4.8141 4.9619 4.9619 6.1197 6.2980 6.2980 7.3334 7.4394 7.4394 8.2402
C3 1.7084 2.3033 1.1093 1.1093 1.5309 2.1441 2.1441 2.5125 2.7484 2.7484 3.8731 4.1634 4.1634 5.0324 5.1628 5.1628 5.9579
H4 2.3038 2.6005 1.1093 1.8132 2.1570 3.0490 2.4821 2.7327 2.5078 3.0822 4.1512 4.3299 4.6883 5.1386 5.0344 5.3366 6.1115
H5 2.3038 2.6005 1.1093 1.8132 2.1570 2.4821 3.0490 2.7327 3.0822 2.5078 4.1512 4.6883 4.3299 5.1386 5.3366 5.0344 6.1115
C6 2.7271 3.6357 1.5309 2.1570 2.1570 1.0777 1.0777 1.5287 2.1598 2.1598 2.5162 2.7484 2.7484 3.8744 4.1740 4.1740 4.6737
H7 2.9211 3.9059 2.1441 3.0490 2.4821 1.0777 1.7294 2.1570 3.0547 2.5037 2.7490 3.0850 2.5365 4.1700 4.7034 4.3741 4.8412
H8 2.9211 3.9059 2.1441 2.4821 3.0490 1.0777 1.7294 2.1570 2.5037 3.0547 2.7490 2.5365 3.0850 4.1700 4.3741 4.7034 4.8412
C9 4.0762 4.8141 2.5125 2.7327 2.7327 1.5287 2.1570 2.1570 1.0909 1.0909 1.5331 2.1551 2.1551 2.5199 2.7560 2.7560 3.4694
H10 4.3585 4.9619 2.7484 2.5078 3.0822 2.1598 3.0547 2.5037 1.0909 1.7711 2.1506 2.4772 3.0486 2.7366 2.5266 3.0733 3.7358
H11 4.3585 4.9619 2.7484 3.0822 2.5078 2.1598 2.5037 3.0547 1.0909 1.7711 2.1506 3.0486 2.4772 2.7366 3.0733 2.5266 3.7358
C12 5.2433 6.1197 3.8731 4.1512 4.1512 2.5162 2.7490 2.7490 1.5331 2.1506 2.1506 1.0887 1.0887 1.5309 2.1605 2.1605 2.1649
H13 5.3627 6.2980 4.1634 4.3299 4.6883 2.7484 3.0850 2.5365 2.1551 2.4772 3.0486 1.0887 1.7829 2.1445 2.4872 3.0443 2.4789
H14 5.3627 6.2980 4.1634 4.6883 4.3299 2.7484 2.5365 3.0850 2.1551 3.0486 2.4772 1.0887 1.7829 2.1445 3.0443 2.4872 2.4789
C15 6.5600 7.3334 5.0324 5.1386 5.1386 3.8744 4.1700 4.1700 2.5199 2.7366 2.7366 1.5309 2.1445 2.1445 1.0774 1.0774 1.0905
H16 6.7479 7.4394 5.1628 5.0344 5.3366 4.1740 4.7034 4.3741 2.7560 2.5266 3.0733 2.1605 2.4872 3.0443 1.0774 1.7285 1.7681
H17 6.7479 7.4394 5.1628 5.3366 5.0344 4.1740 4.3741 4.7034 2.7560 3.0733 2.5266 2.1605 3.0443 2.4872 1.0774 1.7285 1.7681
H18 7.3984 8.2402 5.9579 6.1115 6.1115 4.6737 4.8412 4.8412 3.4694 3.7358 3.7358 2.1649 2.4789 2.4789 1.0905 1.7681 1.7681
Maximum atom distance is 8.2402Å 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 114.564 C3 C6 C9 110.406
C6 C9 C12 110.530 C9 C12 C15 110.656
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H4 107.788 S1 C3 H5 107.788
H2 S1 C3 107.328 C3 C6 H7 109.323
C3 C6 H8 109.323 H4 C3 H5 109.615
H4 C3 C6 108.510 H5 C3 C6 108.510
C6 C9 H10 109.944 C6 C9 H11 109.944
H7 C6 H8 106.703 H7 C6 C9 110.502
H8 C6 C9 110.502 C9 C12 H13 109.399
C9 C12 H14 109.399 H10 C9 H11 108.543
H10 C9 C12 108.919 H11 C9 C12 108.919
C12 C15 H16 110.650 C12 C15 H17 110.650
C12 C15 H18 110.221 H13 C12 H14 109.928
H13 C12 C15 108.723 H14 C12 C15 108.723
H16 C15 H17 106.667 H16 C15 H18 109.288
H17 C15 H18 109.288

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