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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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7302 0.7790 0.0000   2.8210 0.0000 -0.3207
C2 1.4790 -0.0927 0.0000   1.3319 0.0000 -0.6495
C3 -1.4740 -1.0585 1.2670   -1.7662 1.2670 -0.4166
C4 -1.4740 -1.0585 -1.2670   -1.7662 -1.2670 -0.4166
S5 0.0000 0.9695 0.0000   0.3696 0.0000 0.8963
C6 -1.4027 -0.2084 0.0000   -1.3762 0.0000 0.3421
H7 3.6181 0.1552 0.0000   3.4040 0.0000 -1.2358
H8 -2.2489 0.4704 0.0000   -1.8998 0.0000 1.2922
H9 -1.4519 -0.4411 2.1564   -1.5104 2.1564 0.1457
H10 -1.4519 -0.4411 -2.1564   -1.5104 -2.1564 0.1457
H11 2.7675 1.4145 0.8773   3.0978 0.8773 0.2526
H12 2.7675 1.4145 -0.8773   3.0978 -0.8773 0.2526
H13 1.4705 -0.7265 -0.8767   1.0825 -0.8767 -1.2322
H14 1.4705 -0.7265 0.8767   1.0825 0.8767 -1.2322
H15 -2.3946 -1.6354 1.2779   -2.8372 1.2779 -0.5990
H16 -2.3946 -1.6354 -1.2779   -2.8372 -1.2779 -0.5990
H17 -0.6516 -1.7634 1.3249   -1.2747 1.3249 -1.3818
H18 -0.6516 -1.7634 -1.3249   -1.2747 -1.3249 -1.3818
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 4.7599 4.7599 2.7368 4.2492 1.0851 4.9887 4.8609 4.8609 1.0839 1.0839 2.1498 2.1498 5.8074 5.8074 4.4335 4.4335
C2 1.5249 3.3553 3.3553 1.8209 2.8840 2.1534 3.7702 3.6553 3.6553 2.1683 2.1683 1.0819 1.0819 4.3609 4.3609 3.0143 3.0143
C3 4.7599 3.3553 2.5341 2.8091 1.5275 5.3859 2.1315 1.0829 3.4787 4.9253 5.3576 3.6574 2.9888 1.0865 2.7671 1.0847 2.8091
C4 4.7599 3.3553 2.5341 2.8091 1.5275 5.3859 2.1315 3.4787 1.0829 5.3576 4.9253 2.9888 3.6574 2.7671 1.0865 2.8091 1.0847
S5 2.7368 1.8209 2.8091 2.8091 1.8316 3.7086 2.3036 2.9577 2.9577 2.9371 2.9371 2.4099 2.4099 3.7620 3.7620 3.1062 3.1062
C6 4.2492 2.8840 1.5275 1.5275 1.8316 5.0339 1.0848 2.1695 2.1695 4.5600 4.5600 3.0484 3.0484 2.1571 2.1571 2.1765 2.1765
H7 1.0851 2.1534 5.3859 5.3859 3.7086 5.0339 5.8755 5.5417 5.5417 1.7547 1.7547 2.4815 2.4815 6.4024 6.4024 4.8648 4.8648
H8 4.9887 3.7702 2.1315 2.1315 2.3036 1.0848 5.8755 2.4731 2.4731 5.1793 5.1793 4.0044 4.0044 2.4675 2.4675 3.0490 3.0490
H9 4.8609 3.6553 1.0829 3.4787 2.9577 2.1695 5.5417 2.4731 4.3128 4.7836 5.5181 4.2216 3.2031 1.7569 3.7562 1.7551 3.8089
H10 4.8609 3.6553 3.4787 1.0829 2.9577 2.1695 5.5417 2.4731 4.3128 5.5181 4.7836 3.2031 4.2216 3.7562 1.7569 3.8089 1.7551
H11 1.0839 2.1683 4.9253 5.3576 2.9371 4.5600 1.7547 5.1793 4.7836 5.5181 1.7546 3.0565 2.5032 6.0091 6.3713 4.6893 5.1613
H12 1.0839 2.1683 5.3576 4.9253 2.9371 4.5600 1.7547 5.1793 5.5181 4.7836 1.7546 2.5032 3.0565 6.3713 6.0091 5.1613 4.6893
H13 2.1498 1.0819 3.6574 2.9888 2.4099 3.0484 2.4815 4.0044 4.2216 3.2031 3.0565 2.5032 1.7534 4.5175 3.9908 3.2289 2.4041
H14 2.1498 1.0819 2.9888 3.6574 2.4099 3.0484 2.4815 4.0044 3.2031 4.2216 2.5032 3.0565 1.7534 3.9908 4.5175 2.4041 3.2289
H15 5.8074 4.3609 1.0865 2.7671 3.7620 2.1571 6.4024 2.4675 1.7569 3.7562 6.0091 6.3713 4.5175 3.9908 2.5557 1.7483 3.1350
H16 5.8074 4.3609 2.7671 1.0865 3.7620 2.1571 6.4024 2.4675 3.7562 1.7569 6.3713 6.0091 3.9908 4.5175 2.5557 3.1350 1.7483
H17 4.4335 3.0143 1.0847 2.8091 3.1062 2.1765 4.8648 3.0490 1.7551 3.8089 4.6893 5.1613 3.2289 2.4041 1.7483 3.1350 2.6497
H18 4.4335 3.0143 2.8091 1.0847 3.1062 2.1765 4.8648 3.0490 3.8089 1.7551 5.1613 4.6893 2.4041 3.2289 3.1350 1.7483 2.6497
Maximum atom distance is 6.4024Å 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 109.450 C2 S5 C6 104.292
C3 C6 C4 112.095 C3 C6 S5 113.183
C4 C6 S5 113.183
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.954 C1 C2 H14 109.954
C2 C1 H7 110.046 C2 C1 H11 111.309
C2 C1 H12 111.309 C3 C6 H8 108.168
C4 C6 H8 108.168 S5 C2 H13 109.598
S5 C2 H14 109.598 S5 C6 H8 101.246
C6 C3 H9 111.283 C6 C3 H15 110.081
C6 C3 H17 111.745 C6 C4 H10 111.283
C6 C4 H16 110.081 C6 C4 H18 111.745
H7 C1 H11 107.991 H7 C1 H12 107.991
H9 C3 H15 108.172 H9 C3 H17 108.135
H10 C4 H16 108.172 H10 C4 H18 108.135
H11 C1 H12 108.067 H13 C2 H14 108.267
H15 C3 H17 107.268 H16 C4 H18 107.268

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