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Geometry for C5H12S (Propane, 2-(ethylthio)-) 1A' C1

1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N

MP2=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7060 0.7299 0.0000   -2.5078 1.0164 0.7299
C2 1.4395 -0.1194 0.0000   -1.3341 0.5407 -0.1194
C3 -1.4483 -1.0406 1.2646   0.8672 -1.7160 -1.0406
C4 -1.4483 -1.0406 -1.2646   1.8173 0.6280 -1.0406
S5 0.0000 0.9841 0.0000   0.0000 0.0000 0.9841
C6 -1.3947 -0.1904 0.0000   1.2926 -0.5239 -0.1904
H7 3.5899 0.0877 0.0000   -3.3271 1.3484 0.0877
H8 -2.2600 0.4828 0.0000   2.0945 -0.8489 0.4828
H9 -1.4256 -0.4161 2.1594   0.5101 -2.5367 -0.4161
H10 -1.4256 -0.4161 -2.1594   2.1323 1.4658 -0.4161
H11 2.7499 1.3689 0.8841   -2.8806 0.2136 1.3689
H12 2.7499 1.3689 -0.8841   -2.2165 1.8522 1.3689
H13 1.4220 -0.7567 -0.8867   -0.9849 1.3559 -0.7567
H14 1.4220 -0.7567 0.8867   -1.6510 -0.2876 -0.7567
H15 -2.3669 -1.6352 1.2799   1.7129 -2.0752 -1.6352
H16 -2.3669 -1.6352 -1.2799   2.6744 0.2971 -1.6352
H17 -0.6068 -1.7359 1.3105   0.0701 -1.4424 -1.7359
H18 -0.6068 -1.7359 -1.3105   1.0546 0.9866 -1.7359
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5249 4.6895 4.6895 2.7179 4.2027 1.0926 4.9721 4.8006 4.8006 1.0917 1.0917 2.1552 2.1552 5.7416 5.7416 4.3326 4.3326
C2 1.5249 3.2844 3.2844 1.8139 2.8351 2.1604 3.7482 3.5999 3.5999 2.1711 2.1711 1.0921 1.0921 4.2924 4.2924 2.9185 2.9185
C3 4.6895 3.2844 2.5293 2.7922 1.5248 5.3156 2.1398 1.0914 3.4805 4.8554 5.2960 3.5983 2.9090 1.0944 2.7699 1.0925 2.7969
C4 4.6895 3.2844 2.5293 2.7922 1.5248 5.3156 2.1398 3.4805 1.0914 5.2960 4.8554 2.9090 3.5983 2.7699 1.0944 2.7969 1.0925
S5 2.7179 1.8139 2.7922 2.7922 1.8234 3.7001 2.3149 2.9421 2.9421 2.9140 2.9140 2.4164 2.4164 3.7552 3.7552 3.0796 3.0796
C6 4.2027 2.8351 1.5248 1.5248 1.8234 4.9924 1.0963 2.1713 2.1713 4.5156 4.5156 3.0069 3.0069 2.1612 2.1612 2.1741 2.1741
H7 1.0926 2.1604 5.3156 5.3156 3.7001 4.9924 5.8632 5.4838 5.4838 1.7688 1.7688 2.4898 2.4898 6.3317 6.3317 4.7598 4.7598
H8 4.9721 3.7482 2.1398 2.1398 2.3149 1.0963 5.8632 2.4834 2.4834 5.1638 5.1638 3.9849 3.9849 2.4770 2.4770 3.0615 3.0615
H9 4.8006 3.5999 1.0914 3.4805 2.9421 2.1713 5.4838 2.4834 4.3187 4.7167 5.4666 4.1837 3.1376 1.7736 3.7684 1.7700 3.8016
H10 4.8006 3.5999 3.4805 1.0914 2.9421 2.1713 5.4838 2.4834 4.3187 5.4666 4.7167 3.1376 4.1837 3.7684 1.7736 3.8016 1.7700
H11 1.0917 2.1711 4.8554 5.2960 2.9140 4.5156 1.7688 5.1638 4.7167 5.4666 1.7681 3.0687 2.5063 5.9467 6.3158 4.5922 5.0718
H12 1.0917 2.1711 5.2960 4.8554 2.9140 4.5156 1.7688 5.1638 5.4666 4.7167 1.7681 2.5063 3.0687 6.3158 5.9467 5.0718 4.5922
H13 2.1552 1.0921 3.5983 2.9090 2.4164 3.0069 2.4898 3.9849 4.1837 3.1376 3.0687 2.5063 1.7734 4.4522 3.9093 3.1468 2.2923
H14 2.1552 1.0921 2.9090 3.5983 2.4164 3.0069 2.4898 3.9849 3.1376 4.1837 2.5063 3.0687 1.7734 3.9093 4.4522 2.2923 3.1468
H15 5.7416 4.2924 1.0944 2.7699 3.7552 2.1612 6.3317 2.4770 1.7736 3.7684 5.9467 6.3158 4.4522 3.9093 2.5598 1.7633 3.1334
H16 5.7416 4.2924 2.7699 1.0944 3.7552 2.1612 6.3317 2.4770 3.7684 1.7736 6.3158 5.9467 3.9093 4.4522 2.5598 3.1334 1.7633
H17 4.3326 2.9185 1.0925 2.7969 3.0796 2.1741 4.7598 3.0615 1.7700 3.8016 4.5922 5.0718 3.1468 2.2923 1.7633 3.1334 2.6209
H18 4.3326 2.9185 2.7969 1.0925 3.0796 2.1741 4.7598 3.0615 3.8016 1.7700 5.0718 4.5922 2.2923 3.1468 3.1334 1.7633 2.6209
Maximum atom distance is 6.3317Å between atoms H7 and H15.
picture of Propane, 2-(ethylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S5 108.677 C2 S5 C6 102.424
C3 C6 C4 112.069 C3 C6 S5 112.707
C4 C6 S5 112.707
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.774 C1 C2 H14 109.774
C2 C1 H7 110.156 C2 C1 H11 111.065
C2 C1 H12 111.065 C3 C6 H8 108.342
C4 C6 H8 108.342 S5 C2 H13 110.019
S5 C2 H14 110.019 S5 C6 H8 102.013
C6 C3 H9 111.109 C6 C3 H15 110.121
C6 C3 H17 111.259 C6 C4 H10 111.109
C6 C4 H16 110.121 C6 C4 H18 111.259
H7 C1 H11 108.146 H7 C1 H12 108.146
H9 C3 H15 108.478 H9 C3 H17 108.285
H10 C4 H16 108.478 H10 C4 H18 108.285
H11 C1 H12 108.156 H13 C2 H14 108.571
H15 C3 H17 107.468 H16 C4 H18 107.468

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