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Geometry for C5H12S (2-Butanethiol, 3-methyl-) 1A C1

1910171554
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3 INChIKey=BFLXFRNPNMTTAA-UHFFFAOYSA-N

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1716 -1.6564 0.1185   1.2699 -1.5810 0.1348
H2 -2.0701 -2.0635 -0.3562   2.1941 -1.9353 -0.3327
H3 -0.3297 -2.3007 -0.1473   0.4703 -2.2771 -0.1313
H4 -1.3082 -1.7173 1.2049   1.4039 -1.6270 1.2223
C5 0.5398 1.8762 -0.0340   -0.6532 1.8395 -0.0485
H6 -0.2790 2.5143 0.3135   0.1233 2.5285 0.2994
H7 1.4626 2.2527 0.4169   -1.5997 2.1615 0.3954
H8 0.6270 1.9789 -1.1204   -0.7404 1.9303 -1.1359
S9 1.7742 -0.6198 -0.1000   -1.7325 -0.7276 -0.1053
H10 2.6997 0.2244 0.3962   -2.7105 0.0614 0.3809
C11 0.2955 0.4195 0.3518   -0.3225 0.4027 0.3477
H12 0.1762 0.3410 1.4390   -0.2046 0.3380 1.4359
C13 -0.9503 -0.2011 -0.3148   0.9625 -0.1446 -0.3086
H14 -0.7795 -0.1837 -1.4004   0.7970 -0.1440 -1.3952
C15 -2.2089 0.6264 -0.0126   2.1665 0.7600 -0.0051
H16 -2.3609 0.7224 1.0694   2.3065 0.8716 1.0771
H17 -2.1616 1.6308 -0.4401   2.0604 1.7572 -0.4391
H18 -3.0916 0.1308 -0.4287   3.0802 0.3168 -0.4136
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 S9 H10 C11 H12 C13 H14 C15 H16 H17 H18
C1 1.0947 1.0930 1.0967 3.9284 4.2696 4.7232 4.2409 3.1306 4.3129 2.5527 2.7477 1.5344 2.1517 2.5108 2.8245 3.4782 2.6796
H2 1.0947 1.7689 1.7713 4.7368 4.9612 5.6309 4.9193 4.1145 5.3434 3.5018 3.7484 2.1735 2.5079 2.7153 3.1430 3.6964 2.4215
H3 1.0930 1.7689 1.7682 4.2680 4.8373 4.9259 4.4919 2.6934 3.9810 2.8354 3.1226 2.1958 2.5009 3.4810 3.8400 4.3472 3.6905
H4 1.0967 1.7713 1.7682 4.2265 4.4452 4.9049 4.7764 3.5226 4.5263 2.8045 2.5484 2.1763 3.0690 2.7904 2.6606 3.8267 3.0438
C5 3.9284 4.7368 4.2680 4.2265 1.0947 1.0939 1.0947 2.7854 2.7530 1.5267 2.1585 2.5719 2.8020 3.0196 3.3111 2.7428 4.0484
H6 4.2696 4.9612 4.8373 4.4452 1.0947 1.7642 1.7787 3.7696 3.7581 2.1725 2.4895 2.8669 3.2353 2.7194 2.8489 2.2119 3.7607
H7 4.7232 5.6309 4.9259 4.9049 1.0939 1.7642 1.7710 2.9352 2.3759 2.1741 2.5207 3.5183 3.7770 4.0384 4.1697 3.7757 5.0949
H8 4.2409 4.9193 4.4919 4.7764 1.0947 1.7787 1.7710 3.0184 3.1104 2.1700 3.0719 2.8088 2.5949 3.3315 3.9117 2.8914 4.2098
S9 3.1306 4.1145 2.6934 3.5226 2.7854 3.7696 2.9352 3.0184 1.3473 1.8631 2.4177 2.7649 2.8988 4.1744 4.5021 4.5466 4.9344
H10 4.3129 5.3434 3.9810 4.5263 2.7530 3.7581 2.3759 3.1104 1.3473 2.4125 2.7329 3.7429 3.9369 4.9419 5.1294 5.1292 5.8505
C11 2.5527 3.5018 2.8354 2.8045 1.5267 2.1725 2.1741 2.1700 1.8631 2.4125 1.0965 1.5432 2.1424 2.5392 2.7682 2.8516 3.4878
H12 2.7477 3.7484 3.1226 2.5484 2.1585 2.4895 2.5207 3.0719 2.4177 2.7329 1.0965 2.1538 3.0415 2.8066 2.5921 3.2650 3.7698
C13 1.5344 2.1735 2.1958 2.1763 2.5719 2.8669 3.5183 2.8088 2.7649 3.7429 1.5432 2.1538 1.0991 1.5362 2.1815 2.1997 2.1699
H14 2.1517 2.5079 2.5009 3.0690 2.8020 3.2353 3.7770 2.5949 2.8988 3.9369 2.1424 3.0415 1.0991 2.1506 3.0695 2.4748 2.5277
C15 2.5108 2.7153 3.4810 2.7904 3.0196 2.7194 4.0384 3.3315 4.1744 4.9419 2.5392 2.8066 1.5362 2.1506 1.0969 1.0927 1.0945
H16 2.8245 3.1430 3.8400 2.6606 3.3111 2.8489 4.1697 3.9117 4.5021 5.1294 2.7682 2.5921 2.1815 3.0695 1.0969 1.7730 1.7687
H17 3.4782 3.6964 4.3472 3.8267 2.7428 2.2119 3.7757 2.8914 4.5466 5.1292 2.8516 3.2650 2.1997 2.4748 1.0927 1.7730 1.7650
H18 2.6796 2.4215 3.6905 3.0438 4.0484 3.7607 5.0949 4.2098 4.9344 5.8505 3.4878 3.7698 2.1699 2.5277 1.0945 1.7687 1.7650
Maximum atom distance is 5.8505Å between atoms H10 and H18.
picture of 2-Butanethiol, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 C11 112.079 C1 C13 C15 109.704
C5 C11 S9 110.119 C5 C11 C13 113.816
S9 C11 C13 108.158 C11 C13 C15 111.085
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 H14 108.443 H2 C1 H3 107.911
H2 C1 H4 107.863 H2 C1 C13 110.404
H3 C1 H4 107.707 H3 C1 C13 112.290
H4 C1 C13 110.506 C5 C11 H12 109.654
H6 C5 H7 107.430 H6 C5 H8 108.663
H6 C5 C11 110.867 H7 C5 H8 108.040
H7 C5 C11 111.050 H8 C5 C11 110.672
S9 C11 H12 106.668 H10 S9 C11 96.104
C11 C13 H14 107.147 H12 C11 C13 108.159
C13 C15 H16 110.780 C13 C15 H17 112.505
C13 C15 H18 110.005 H14 C13 C15 108.242
H16 C15 H17 108.145 H16 C15 H18 107.629
H17 C15 H18 107.601

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