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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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -2.3971 1.6822 0.0000   2.9182 -0.2456 0.0000
H2 -3.6388 1.1698 0.0000   3.7327 0.8224 0.0000
C3 -1.4980 0.0895 0.0000   1.3392 0.6773 0.0000
H4 -1.7797 -0.4834 0.8868   1.2939 1.3141 0.8868
H5 -1.7797 -0.4834 -0.8868   1.2939 1.3141 -0.8868
C6 0.0000 0.3554 0.0000   0.1790 -0.3070 0.0000
H7 0.2612 0.9567 -0.8785   0.2563 -0.9580 -0.8785
H8 0.2612 0.9567 0.8785   0.2563 -0.9580 0.8785
C9 0.8187 -0.9321 0.0000   -1.1768 0.3928 0.0000
H10 0.5515 -1.5349 0.8776   -1.2496 1.0482 0.8776
H11 0.5515 -1.5349 -0.8776   -1.2496 1.0482 -0.8776
C12 2.3239 -0.6854 0.0000   -2.3528 -0.5786 0.0000
H13 2.5895 -0.0819 0.8762   -2.2782 -1.2336 0.8762
H14 2.5895 -0.0819 -0.8762   -2.2782 -1.2336 -0.8762
C15 3.1389 -1.9724 0.0000   -3.7052 0.1227 0.0000
H16 2.9173 -2.5801 0.8826   -3.8199 0.7593 0.8826
H17 2.9173 -2.5801 -0.8826   -3.8199 0.7593 -0.8826
H18 4.2124 -1.7671 0.0000   -4.5291 -0.5955 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 1.3432 1.8289 2.4202 2.4202 2.7398 2.8922 2.8922 4.1444 4.4513 4.4513 5.2815 5.3615 5.3615 6.6335 6.8695 6.8695 7.4554
H2 1.3432 2.3979 2.6411 2.6411 3.7288 4.0033 4.0033 4.9282 5.0640 5.0640 6.2446 6.4129 6.4129 7.4706 7.6042 7.6042 8.3825
C3 1.8289 2.3979 1.0927 1.0927 1.5214 2.1491 2.1491 2.5320 2.7585 2.7585 3.8997 4.1838 4.1838 5.0747 5.2347 5.2347 6.0047
H4 2.4202 2.6411 1.0927 1.7737 2.1581 3.0587 2.4978 2.7820 2.5574 3.1070 4.2032 4.3876 4.7285 5.2150 5.1438 5.4397 6.1919
H5 2.4202 2.6411 1.0927 1.7737 2.1581 2.4978 3.0587 2.7820 3.1070 2.5574 4.2032 4.7285 4.3876 5.2150 5.4397 5.1438 6.1919
C6 2.7398 3.7288 1.5214 2.1581 2.1581 1.0962 1.0962 1.5257 2.1558 2.1558 2.5463 2.7684 2.7684 3.9079 4.2317 4.2317 4.7169
H7 2.8922 4.0033 2.1491 3.0587 2.4978 1.0962 1.7571 2.1564 3.0621 2.5085 2.7791 3.0950 2.5495 4.1992 4.7609 4.4232 4.8789
H8 2.8922 4.0033 2.1491 2.4978 3.0587 1.0962 1.7571 2.1564 2.5085 3.0621 2.7791 2.5495 3.0950 4.1992 4.4232 4.7609 4.8789
C9 4.1444 4.9282 2.5320 2.7820 2.7820 1.5257 2.1564 2.1564 1.0977 1.0977 1.5253 2.1508 2.1508 2.5428 2.8106 2.8106 3.4949
H10 4.4513 5.0640 2.7585 2.5574 3.1070 2.1558 3.0621 2.5085 1.0977 1.7551 2.1525 2.5029 3.0562 2.7670 2.5865 3.1286 3.7718
H11 4.4513 5.0640 2.7585 3.1070 2.5574 2.1558 2.5085 3.0621 1.0977 1.7551 2.1525 3.0562 2.5029 2.7670 3.1286 2.5865 3.7718
C12 5.2815 6.2446 3.8997 4.2032 4.2032 2.5463 2.7791 2.7791 1.5253 2.1525 2.1525 1.0965 1.0965 1.5234 2.1728 2.1728 2.1763
H13 5.3615 6.4129 4.1838 4.3876 4.7285 2.7684 3.0950 2.5495 2.1508 2.5029 3.0562 1.0965 1.7524 2.1549 2.5197 3.0728 2.4983
H14 5.3615 6.4129 4.1838 4.7285 4.3876 2.7684 2.5495 3.0950 2.1508 3.0562 2.5029 1.0965 1.7524 2.1549 3.0728 2.5197 2.4983
C15 6.6335 7.4706 5.0747 5.2150 5.2150 3.9079 4.1992 4.1992 2.5428 2.7670 2.7670 1.5234 2.1549 2.1549 1.0943 1.0943 1.0930
H16 6.8695 7.6042 5.2347 5.1438 5.4397 4.2317 4.7609 4.4232 2.8106 2.5865 3.1286 2.1728 2.5197 3.0728 1.0943 1.7653 1.7656
H17 6.8695 7.6042 5.2347 5.4397 5.1438 4.2317 4.4232 4.7609 2.8106 3.1286 2.5865 2.1728 3.0728 2.5197 1.0943 1.7653 1.7656
H18 7.4554 8.3825 6.0047 6.1919 6.1919 4.7169 4.8789 4.8789 3.4949 3.7718 3.7718 2.1763 2.4983 2.4983 1.0930 1.7656 1.7656
Maximum atom distance is 8.3825Å 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 109.383 C3 C6 C9 112.389
C6 C9 C12 113.146 C9 C12 C15 113.037
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C3 H4 109.258 S1 C3 H5 109.258
H2 S1 C3 97.024 C3 C6 H7 109.295
C3 C6 H8 109.295 H4 C3 H5 108.502
H4 C3 C6 110.209 H5 C3 C6 110.209
C6 C9 H10 109.438 C6 C9 H11 109.438
H7 C6 H8 106.536 H7 C6 C9 109.576
H8 C6 C9 109.576 C9 C12 H13 109.145
C9 C12 H14 109.145 H10 C9 H11 106.155
H10 C9 C12 109.212 H11 C9 C12 109.212
C12 C15 H16 111.154 C12 C15 H17 111.154
C12 C15 H18 111.514 H13 C12 H14 106.079
H13 C12 C15 109.598 H14 C12 C15 109.598
H16 C15 H17 107.527 H16 C15 H18 107.651
H17 C15 H18 107.651

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