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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

B3LYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.7429 0.7574 0.0000   -2.5530 1.0031 0.7574
C2 1.4796 -0.1041 0.0000   -1.3771 0.5411 -0.1041
C3 -1.4766 -1.0585 1.2725   0.9089 -1.7244 -1.0585
C4 -1.4766 -1.0585 -1.2725   1.8397 0.6444 -1.0585
S5 0.0000 0.9887 0.0000   0.0000 0.0000 0.9887
C6 -1.4148 -0.2082 0.0000   1.3168 -0.5174 -0.2082
H7 3.6331 0.1198 0.0000   -3.3815 1.3286 0.1198
H8 -2.2695 0.4792 0.0000   2.1123 -0.8300 0.4792
H9 -1.4683 -0.4330 2.1686   0.5736 -2.5554 -0.4330
H10 -1.4683 -0.4330 -2.1686   2.1597 1.4815 -0.4330
H11 2.7849 1.3988 0.8855   -2.9158 0.1942 1.3988
H12 2.7849 1.3988 -0.8855   -2.2681 1.8426 1.3988
H13 1.4611 -0.7459 -0.8861   -1.0359 1.3590 -0.7459
H14 1.4611 -0.7459 0.8861   -1.6839 -0.2904 -0.7459
H15 -2.3925 -1.6615 1.2797   1.7588 -2.0659 -1.6615
H16 -2.3925 -1.6615 -1.2797   2.6947 0.3161 -1.6615
H17 -0.6307 -1.7514 1.3320   0.0999 -1.4704 -1.7514
H18 -0.6307 -1.7514 -1.3320   1.0741 1.0091 -1.7514
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5292 4.7667 4.7667 2.7527 4.2684 1.0949 5.0202 4.8841 4.8841 1.0942 1.0942 2.1652 2.1652 5.8190 5.8190 4.4102 4.4102
C2 1.5292 3.3569 3.3569 1.8394 2.8962 2.1652 3.7942 3.6744 3.6744 2.1787 2.1787 1.0943 1.0943 4.3653 4.3653 2.9901 2.9901
C3 4.7667 3.3569 2.5451 2.8268 1.5317 5.3960 2.1477 1.0929 3.4976 4.9344 5.3717 3.6589 2.9794 1.0966 2.7778 1.0951 2.8248
C4 4.7667 3.3569 2.5451 2.8268 1.5317 5.3960 2.1477 3.4976 1.0929 5.3717 4.9344 2.9794 3.6589 2.7778 1.0966 2.8248 1.0951
S5 2.7527 1.8394 2.8268 2.8268 1.8531 3.7356 2.3260 2.9799 2.9799 2.9509 2.9509 2.4349 2.4349 3.7927 3.7927 3.1113 3.1113
C6 4.2684 2.8962 1.5317 1.5317 1.8531 5.0585 1.0969 2.1809 2.1809 4.5830 4.5830 3.0569 3.0569 2.1692 2.1692 2.1841 2.1841
H7 1.0949 2.1652 5.3960 5.3960 3.7356 5.0585 5.9136 5.5707 5.5707 1.7719 1.7719 2.5004 2.5004 6.4123 6.4123 4.8431 4.8431
H8 5.0202 3.7942 2.1477 2.1477 2.3260 1.0969 5.9136 2.4853 2.4853 5.2131 5.2131 4.0254 4.0254 2.4971 2.4971 3.0718 3.0718
H9 4.8841 3.6744 1.0929 3.4976 2.9799 2.1809 5.5707 2.4853 4.3373 4.8053 5.5473 4.2439 3.2132 1.7758 3.7755 1.7719 3.8333
H10 4.8841 3.6744 3.4976 1.0929 2.9799 2.1809 5.5707 2.4853 4.3373 5.5473 4.8053 3.2132 4.2439 3.7755 1.7758 3.8333 1.7719
H11 1.0942 2.1787 4.9344 5.3717 2.9509 4.5830 1.7719 5.2131 4.8053 5.5473 1.7711 3.0807 2.5204 6.0270 6.3920 4.6678 5.1485
H12 1.0942 2.1787 5.3717 4.9344 2.9509 4.5830 1.7719 5.2131 5.5473 4.8053 1.7711 2.5204 3.0807 6.3920 6.0270 5.1485 4.6678
H13 2.1652 1.0943 3.6589 2.9794 2.4349 3.0569 2.5004 4.0254 4.2439 3.2132 3.0807 2.5204 1.7721 4.5143 3.9803 3.2104 2.3633
H14 2.1652 1.0943 2.9794 3.6589 2.4349 3.0569 2.5004 4.0254 3.2132 4.2439 2.5204 3.0807 1.7721 3.9803 4.5143 2.3633 3.2104
H15 5.8190 4.3653 1.0966 2.7778 3.7927 2.1692 6.4123 2.4971 1.7758 3.7755 6.0270 6.3920 4.5143 3.9803 2.5593 1.7648 3.1517
H16 5.8190 4.3653 2.7778 1.0966 3.7927 2.1692 6.4123 2.4971 3.7755 1.7758 6.3920 6.0270 3.9803 4.5143 2.5593 3.1517 1.7648
H17 4.4102 2.9901 1.0951 2.8248 3.1113 2.1841 4.8431 3.0718 1.7719 3.8333 4.6678 5.1485 3.2104 2.3633 1.7648 3.1517 2.6641
H18 4.4102 2.9901 2.8248 1.0951 3.1113 2.1841 4.8431 3.0718 3.8333 1.7719 5.1485 4.6678 2.3633 3.2104 3.1517 1.7648 2.6641
Maximum atom distance is 6.4123Å 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 109.260 C2 S5 C6 103.319
C3 C6 C4 112.360 C3 C6 S5 112.914
C4 C6 S5 112.914
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.144 C1 C2 H14 110.144
C2 C1 H7 110.098 C2 C1 H11 111.216
C2 C1 H12 111.216 C3 C6 H8 108.449
C4 C6 H8 108.449 S5 C2 H13 109.567
S5 C2 H14 109.567 S5 C6 H8 100.961
C6 C3 H9 111.293 C6 C3 H15 110.142
C6 C3 H17 111.419 C6 C4 H10 111.293
C6 C4 H16 110.142 C6 C4 H18 111.419
H7 C1 H11 108.070 H7 C1 H12 108.070
H9 C3 H15 108.406 H9 C3 H17 108.166
H10 C4 H16 108.406 H10 C4 H18 108.166
H11 C1 H12 108.051 H13 C2 H14 108.142
H15 C3 H17 107.272 H16 C4 H18 107.272

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