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Geometry for C5H12S (1-Butanethiol, 3-methyl-) 1A' C1

1910171554
InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 INChIKey=GIJGXNFNUUFEGH-UHFFFAOYSA-N

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6153 -0.4256 0.0000   -1.3708 -0.8545 -0.4256
H2 2.5418 0.1556 0.0000   -2.1570 -1.3446 0.1556
S3 -2.1504 1.3517 0.0000   1.8249 1.1376 1.3517
H4 -3.2261 0.5649 0.0000   2.7378 1.7066 0.5649
C5 -0.9253 -0.0061 0.0000   0.7852 0.4895 -0.0061
C6 0.4741 0.6025 0.0000   -0.4023 -0.2508 0.6025
C7 1.6153 -1.2929 1.2601   -0.7042 -1.9238 -1.2929
C8 1.6153 -1.2929 -1.2601   -2.0374 0.2149 -1.2929
H9 -1.0729 -0.6228 0.8833   1.3778 -0.1821 -0.6228
H10 -1.0729 -0.6228 -0.8833   0.4432 1.3172 -0.6228
H11 0.5786 1.2445 -0.8774   -0.9552 0.4385 1.2445
H12 0.5786 1.2445 0.8774   -0.0269 -1.0507 1.2445
H13 2.5028 -1.9246 -1.2882   -2.8054 -0.2308 -1.9246
H14 2.5028 -1.9246 1.2882   -1.4425 -2.4171 -1.9246
H15 0.7442 -1.9480 1.2920   0.0519 -1.4901 -1.9480
H16 0.7442 -1.9480 -1.2920   -1.3150 0.7027 -1.9480
H17 1.6089 -0.6782 2.1603   -0.2226 -2.6844 -0.6782
H18 1.6089 -0.6782 -2.1603   -2.5081 0.9821 -0.6782
Atom - Atom Distances (Å)
  C1 H2 S3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.0937 4.1641 4.9417 2.5750 1.5361 1.5297 1.5297 2.8365 2.8365 2.1526 2.1526 2.1665 2.1665 2.1784 2.1784 2.1750 2.1750
H2 1.0937 4.8423 5.7824 3.4709 2.1155 2.1317 2.1317 3.8016 3.8016 2.4103 2.4103 2.4470 2.4470 3.0537 3.0537 2.4964 2.4964
S3 4.1641 4.8423 1.3328 1.8288 2.7294 4.7711 4.7711 2.4166 2.4166 2.8687 2.8687 5.8349 5.8349 4.5756 4.5756 4.7875 4.7875
H4 4.9417 5.7824 1.3328 2.3706 3.7004 5.3366 5.3366 2.6129 2.6129 3.9633 3.9633 6.3779 6.3779 4.8732 4.8732 5.4396 5.4396
C5 2.5750 3.4709 1.8288 2.3706 1.5260 3.1143 3.1143 1.0874 1.0874 2.1437 2.1437 4.1343 4.1343 2.8684 2.8684 3.3972 3.3972
C6 1.5361 2.1155 2.7294 3.7004 1.5260 2.5462 2.5462 2.1621 2.1621 1.0922 1.0922 3.4873 3.4873 2.8718 2.8718 2.7559 2.7559
C7 1.5297 2.1317 4.7711 5.3366 3.1143 2.5462 2.5202 2.7960 3.5028 3.4759 2.7676 2.7713 1.0897 1.0903 2.7751 1.0901 3.4751
C8 1.5297 2.1317 4.7711 5.3366 3.1143 2.5462 2.5202 3.5028 2.7960 2.7676 3.4759 1.0897 2.7713 2.7751 1.0903 3.4751 1.0901
H9 2.8365 3.8016 2.4166 2.6129 1.0874 2.1621 2.7960 3.5028 1.7667 3.0519 2.4928 4.3813 3.8268 2.2858 3.1289 2.9708 4.0569
H10 2.8365 3.8016 2.4166 2.6129 1.0874 2.1621 3.5028 2.7960 1.7667 2.4928 3.0519 3.8268 4.3813 3.1289 2.2858 4.0569 2.9708
H11 2.1526 2.4103 2.8687 3.9633 2.1437 1.0922 3.4759 2.7676 3.0519 2.4928 1.7549 3.7302 4.2936 3.8633 3.2235 3.7397 2.5306
H12 2.1526 2.4103 2.8687 3.9633 2.1437 1.0922 2.7676 3.4759 2.4928 3.0519 1.7549 4.2936 3.7302 3.2235 3.8633 2.5306 3.7397
H13 2.1665 2.4470 5.8349 6.3779 4.1343 3.4873 2.7713 1.0897 4.3813 3.8268 3.7302 4.2936 2.5763 3.1226 1.7587 3.7741 1.7644
H14 2.1665 2.4470 5.8349 6.3779 4.1343 3.4873 1.0897 2.7713 3.8268 4.3813 4.2936 3.7302 2.5763 1.7587 3.1226 1.7644 3.7741
H15 2.1784 3.0537 4.5756 4.8732 2.8684 2.8718 1.0903 2.7751 2.2858 3.1289 3.8633 3.2235 3.1226 1.7587 2.5840 1.7646 3.7786
H16 2.1784 3.0537 4.5756 4.8732 2.8684 2.8718 2.7751 1.0903 3.1289 2.2858 3.2235 3.8633 1.7587 3.1226 2.5840 3.7786 1.7646
H17 2.1750 2.4964 4.7875 5.4396 3.3972 2.7559 1.0901 3.4751 2.9708 4.0569 3.7397 2.5306 3.7741 1.7644 1.7646 3.7786 4.3205
H18 2.1750 2.4964 4.7875 5.4396 3.3972 2.7559 3.4751 1.0901 4.0569 2.9708 2.5306 3.7397 1.7644 3.7741 3.7786 1.7646 4.3205
Maximum atom distance is 6.3779Å between atoms H4 and H13.
picture of 1-Butanethiol, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 C5 114.481 S3 C5 C6 108.556
C6 C1 C7 112.302 C6 C1 C8 112.302
C7 C1 C8 110.921
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H11 108.801 C1 C6 H12 108.801
C1 C7 H14 110.480 C1 C7 H15 111.391
C1 C7 H17 111.131 C1 C8 H13 110.480
C1 C8 H16 111.391 C1 C8 H18 111.131
H2 C1 C6 105.885 H2 C1 C7 107.535
H2 C1 C8 107.535 S3 C5 H9 109.279
S3 C5 H10 109.279 H4 S3 C5 95.875
C5 C6 H11 108.795 C5 C6 H12 108.795
C6 C5 H9 110.527 C6 C5 H10 110.527
H9 C5 H10 108.653 H11 C6 H12 106.904
H13 C8 H16 107.558 H13 C8 H18 108.082
H14 C7 H15 107.558 H14 C7 H17 108.082
H15 C7 H17 108.056 H16 C8 H18 108.056

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