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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

B1B95/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6563 0.9094 0.0000   -2.3901 1.1589 0.9094
C2 1.4555 -0.0198 0.0000   -1.3096 0.6350 -0.0198
C3 -1.3841 -1.1344 1.2624   0.6946 -1.7398 -1.1344
C4 -1.3841 -1.1344 -1.2624   1.7962 0.5321 -1.1344
S5 -0.0626 0.9810 0.0000   0.0564 -0.0273 0.9810
C6 -1.3841 -0.2870 0.0000   1.2454 -0.6039 -0.2870
H7 3.5833 0.3328 0.0000   -3.2243 1.5634 0.3328
H8 -2.2809 0.3395 0.0000   2.0524 -0.9951 0.3395
H9 -1.4044 -0.5133 2.1578   0.3223 -2.5544 -0.5133
H10 -1.4044 -0.5133 -2.1578   2.2052 1.3289 -0.5133
H11 2.6597 1.5514 0.8821   -2.7781 0.3667 1.5514
H12 2.6597 1.5514 -0.8821   -2.0083 1.9541 1.5514
H13 1.4736 -0.6585 -0.8845   -0.9401 1.4388 -0.6585
H14 1.4736 -0.6585 0.8845   -1.7118 -0.1529 -0.6585
H15 -2.2578 -1.7916 1.2802   1.4730 -2.1369 -1.7916
H16 -2.2578 -1.7916 -1.2802   2.5901 0.1669 -1.7916
H17 -0.4998 -1.7734 1.3125   -0.1229 -1.3990 -1.7734
H18 -0.4998 -1.7734 -1.3125   1.0223 0.9629 -1.7734
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5183 4.7005 4.7005 2.7198 4.2137 1.0917 4.9700 4.8135 4.8135 1.0910 1.0910 2.1539 2.1539 5.7517 5.7517 4.3452 4.3452
C2 1.5183 3.3014 3.3014 1.8183 2.8521 2.1569 3.7536 3.6165 3.6165 2.1672 2.1672 1.0911 1.0911 4.3089 4.3089 2.9362 2.9362
C3 4.7005 3.3014 2.5248 2.7955 1.5204 5.3312 2.1379 1.0899 3.4762 4.8693 5.3070 3.6058 2.9216 1.0934 2.7677 1.0922 2.7965
C4 4.7005 3.3014 2.5248 2.7955 1.5204 5.3312 2.1379 3.4762 1.0899 5.3070 4.8693 2.9216 3.6058 2.7677 1.0934 2.7965 1.0922
S5 2.7198 1.8183 2.7955 2.7955 1.8314 3.7031 2.3092 2.9478 2.9478 2.9180 2.9180 2.4146 2.4146 3.7610 3.7610 3.0823 3.0823
C6 4.2137 2.8521 1.5204 1.5204 1.8314 5.0059 1.0940 2.1697 2.1697 4.5288 4.5288 3.0144 3.0144 2.1601 2.1601 2.1712 2.1712
H7 1.0917 2.1569 5.3312 5.3312 3.7031 5.0059 5.8642 5.5000 5.5000 1.7652 1.7652 2.4932 2.4932 6.3459 6.3459 4.7782 4.7782
H8 4.9700 3.7536 2.1379 2.1379 2.3092 1.0940 5.8642 2.4803 2.4803 5.1630 5.1630 3.9843 3.9843 2.4862 2.4862 3.0594 3.0594
H9 4.8135 3.6165 1.0899 3.4762 2.9478 2.1697 5.5000 2.4803 4.3156 4.7337 5.4792 4.1904 3.1505 1.7699 3.7659 1.7666 3.8012
H10 4.8135 3.6165 3.4762 1.0899 2.9478 2.1697 5.5000 2.4803 4.3156 5.4792 4.7337 3.1505 4.1904 3.7659 1.7699 3.8012 1.7666
H11 1.0910 2.1672 4.8693 5.3070 2.9180 4.5288 1.7652 5.1630 4.7337 5.4792 1.7643 3.0678 2.5081 5.9595 6.3271 4.6067 5.0846
H12 1.0910 2.1672 5.3070 4.8693 2.9180 4.5288 1.7652 5.1630 5.4792 4.7337 1.7643 2.5081 3.0678 6.3271 5.9595 5.0846 4.6067
H13 2.1539 1.0911 3.6058 2.9216 2.4146 3.0144 2.4932 3.9843 4.1904 3.1505 3.0678 2.5081 1.7689 4.4601 3.9197 3.1566 2.3066
H14 2.1539 1.0911 2.9216 3.6058 2.4146 3.0144 2.4932 3.9843 3.1505 4.1904 2.5081 3.0678 1.7689 3.9197 4.4601 2.3066 3.1566
H15 5.7517 4.3089 1.0934 2.7677 3.7610 2.1601 6.3459 2.4862 1.7699 3.7659 5.9595 6.3271 4.4601 3.9197 2.5604 1.7584 3.1325
H16 5.7517 4.3089 2.7677 1.0934 3.7610 2.1601 6.3459 2.4862 3.7659 1.7699 6.3271 5.9595 3.9197 4.4601 2.5604 3.1325 1.7584
H17 4.3452 2.9362 1.0922 2.7965 3.0823 2.1712 4.7782 3.0594 1.7666 3.8012 4.6067 5.0846 3.1566 2.3066 1.7584 3.1325 2.6249
H18 4.3452 2.9362 2.7965 1.0922 3.0823 2.1712 4.7782 3.0594 3.8012 1.7666 5.0846 4.6067 2.3066 3.1566 3.1325 1.7584 2.6249
Maximum atom distance is 6.3459Å 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 108.876 C2 S5 C6 102.787
C3 C6 C4 112.258 C3 C6 S5 112.699
C4 C6 S5 112.699
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.186 C1 C2 H14 110.186
C2 C1 H7 110.392 C2 C1 H11 111.259
C2 C1 H12 111.259 C3 C6 H8 108.613
C4 C6 H8 108.613 S5 C2 H13 109.639
S5 C2 H14 109.639 S5 C6 H8 101.243
C6 C3 H9 111.379 C6 C3 H15 110.395
C6 C3 H17 111.356 C6 C4 H10 111.379
C6 C4 H16 110.395 C6 C4 H18 111.356
H7 C1 H11 107.944 H7 C1 H12 107.944
H9 C3 H15 108.314 H9 C3 H17 108.113
H10 C4 H16 108.314 H10 C4 H18 108.113
H11 C1 H12 107.907 H13 C2 H14 108.304
H15 C3 H17 107.128 H16 C4 H18 107.128

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