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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

B3PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7261 0.7463 0.0000   -2.5229 1.0328 0.7463
C2 1.4535 -0.1208 0.0000   -1.3451 0.5507 -0.1208
C3 -1.4579 -1.0536 1.2717   0.8675 -1.7293 -1.0536
C4 -1.4579 -1.0536 -1.2717   1.8311 0.6245 -1.0536
S5 0.0000 0.9898 0.0000   0.0000 0.0000 0.9898
C6 -1.4124 -0.1910 0.0000   1.3071 -0.5351 -0.1910
H7 3.6152 0.1050 0.0000   -3.3457 1.3697 0.1050
H8 -2.2806 0.4826 0.0000   2.1106 -0.8640 0.4826
H9 -1.4474 -0.4251 2.1680   0.5181 -2.5548 -0.4251
H10 -1.4474 -0.4251 -2.1680   2.1609 1.4581 -0.4251
H11 2.7571 1.3855 0.8892   -2.8884 0.2216 1.3855
H12 2.7571 1.3855 -0.8892   -2.2146 1.8675 1.3855
H13 1.4384 -0.7580 -0.8910   -0.9936 1.3695 -0.7580
H14 1.4384 -0.7580 0.8910   -1.6687 -0.2796 -0.7580
H15 -2.3708 -1.6637 1.2765   1.7105 -2.0796 -1.6637
H16 -2.3708 -1.6637 -1.2765   2.6777 0.2831 -1.6637
H17 -0.5984 -1.7327 1.3092   0.0578 -1.4383 -1.7327
H18 -0.5984 -1.7327 -1.3092   1.0498 0.9849 -1.7327
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5399 4.7290 4.7290 2.7370 4.2433 1.0963 5.0137 4.8467 4.8467 1.0956 1.0956 2.1714 2.1714 5.7807 5.7807 4.3488 4.3488
C2 1.5399 3.3112 3.3112 1.8292 2.8668 2.1735 3.7826 3.6343 3.6343 2.1815 2.1815 1.0955 1.0955 4.3169 4.3169 2.9194 2.9194
C3 4.7290 3.3112 2.5434 2.8139 1.5373 5.3569 2.1573 1.0948 3.4967 4.8848 5.3278 3.6267 2.9361 1.0980 2.7747 1.0961 2.8038
C4 4.7290 3.3112 2.5434 2.8139 1.5373 5.3569 2.1573 3.4967 1.0948 5.3278 4.8848 2.9361 3.6267 2.7747 1.0980 2.8038 1.0961
S5 2.7370 1.8292 2.8139 2.8139 1.8410 3.7219 2.3363 2.9660 2.9660 2.9238 2.9238 2.4326 2.4326 3.7804 3.7804 3.0796 3.0796
C6 4.2433 2.8668 1.5373 1.5373 1.8410 5.0363 1.0989 2.1809 2.1809 4.5454 4.5454 3.0401 3.0401 2.1718 2.1718 2.1803 2.1803
H7 1.0963 2.1735 5.3569 5.3569 3.7219 5.0363 5.9079 5.5328 5.5328 1.7795 1.7795 2.5055 2.5055 6.3711 6.3711 4.7797 4.7797
H8 5.0137 3.7826 2.1573 2.1573 2.3363 1.0989 5.9079 2.4937 2.4937 5.1946 5.1946 4.0204 4.0204 2.4989 2.4989 3.0744 3.0744
H9 4.8467 3.6343 1.0948 3.4967 2.9660 2.1809 5.5328 2.4937 4.3361 4.7530 5.5048 4.2185 3.1732 1.7837 3.7752 1.7800 3.8108
H10 4.8467 3.6343 3.4967 1.0948 2.9660 2.1809 5.5328 2.4937 4.3361 5.5048 4.7530 3.1732 4.2185 3.7752 1.7837 3.8108 1.7800
H11 1.0956 2.1815 4.8848 5.3278 2.9238 4.5454 1.7795 5.1946 4.7530 5.5048 1.7785 3.0826 2.5166 5.9785 6.3469 4.5999 5.0809
H12 1.0956 2.1815 5.3278 4.8848 2.9238 4.5454 1.7795 5.1946 5.5048 4.7530 1.7785 2.5166 3.0826 6.3469 5.9785 5.0809 4.5999
H13 2.1714 1.0955 3.6267 2.9361 2.4326 3.0401 2.5055 4.0204 4.2185 3.1732 3.0826 2.5166 1.7820 4.4753 3.9343 3.1527 2.2964
H14 2.1714 1.0955 2.9361 3.6267 2.4326 3.0401 2.5055 4.0204 3.1732 4.2185 2.5166 3.0826 1.7820 3.9343 4.4753 2.2964 3.1527
H15 5.7807 4.3169 1.0980 2.7747 3.7804 2.1718 6.3711 2.4989 1.7837 3.7752 5.9785 6.3469 4.4753 3.9343 2.5530 1.7741 3.1356
H16 5.7807 4.3169 2.7747 1.0980 3.7804 2.1718 6.3711 2.4989 3.7752 1.7837 6.3469 5.9785 3.9343 4.4753 2.5530 3.1356 1.7741
H17 4.3488 2.9194 1.0961 2.8038 3.0796 2.1803 4.7797 3.0744 1.7800 3.8108 4.5999 5.0809 3.1527 2.2964 1.7741 3.1356 2.6184
H18 4.3488 2.9194 2.8038 1.0961 3.0796 2.1803 4.7797 3.0744 3.8108 1.7800 5.0809 4.5999 2.2964 3.1527 3.1356 1.7741 2.6184
Maximum atom distance is 6.3711Å 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 108.350 C2 S5 C6 102.721
C3 C6 C4 111.629 C3 C6 S5 112.496
C4 C6 S5 112.496
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.811 C1 C2 H14 109.811
C2 C1 H7 109.930 C2 C1 H11 110.601
C2 C1 H12 110.601 C3 C6 H8 108.697
C4 C6 H8 108.697 S5 C2 H13 110.009
S5 C2 H14 110.009 S5 C6 H8 102.295
C6 C3 H9 110.785 C6 C3 H15 109.879
C6 C3 H17 110.654 C6 C4 H10 110.785
C6 C4 H16 109.879 C6 C4 H18 110.654
H7 C1 H11 108.564 H7 C1 H12 108.564
H9 C3 H15 108.869 H9 C3 H17 108.670
H10 C4 H16 108.869 H10 C4 H18 108.670
H11 C1 H12 108.520 H13 C2 H14 108.843
H15 C3 H17 107.912 H16 C4 H18 107.912

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