return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H6S (Thietane) 1A' CS

1910171554
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 INChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.3855 1.0349 0.0000   -0.1124 0.3687 1.0349
C2 -0.2326 -0.2950 1.1492   1.1671 0.1125 -0.2950
C3 -0.2326 -0.2950 -1.1492   -1.0315 -0.5575 -0.2950
C4 -0.2326 -1.3283 0.0000   0.0678 -0.2225 -1.3283
H5 -1.2415 -0.0529 1.5218   1.8176 -0.7439 -0.0529
H6 0.4343 -0.4992 2.0003   1.7867 0.9986 -0.4992
H7 -1.2415 -0.0529 -1.5218   -1.0938 -1.6312 -0.0529
H8 0.4343 -0.4992 -2.0003   -2.0400 -0.1676 -0.4992
H9 -1.0748 -2.0427 0.0000   0.3133 -1.0281 -2.0427
H10 0.7086 -1.9015 0.0000   -0.2066 0.6778 -1.9015
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.8631 1.8631 2.4427 2.4791 2.5212 2.4791 2.5212 3.4065 2.9541
C2 1.8631 2.2984 1.5455 1.1024 1.1004 2.8655 3.2258 2.2549 2.1881
C3 1.8631 2.2984 1.5455 2.8655 3.2258 1.1024 1.1004 2.2549 2.1881
C4 2.4427 1.5455 1.5455 2.2272 2.2657 2.2272 2.2657 1.1043 1.1020
H5 2.4791 1.1024 2.8655 2.2272 1.7991 3.0436 3.9259 2.5106 3.0881
H6 2.5212 1.1004 3.2258 2.2657 1.7991 3.9259 4.0005 2.9430 2.4582
H7 2.4791 2.8655 1.1024 2.2272 3.0436 3.9259 1.7991 2.5106 3.0881
H8 2.5212 3.2258 1.1004 2.2657 3.9259 4.0005 1.7991 2.9430 2.4582
H9 3.4065 2.2549 2.2549 1.1043 2.5106 2.9430 2.5106 2.9430 1.7889
H10 2.9541 2.1881 2.1881 1.1020 3.0881 2.4582 3.0881 2.4582 1.7889
Maximum atom distance is 4.0005Å between atoms H6 and H8.
picture of Thietane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 91.065 S1 C3 C4 91.065
C2 S1 C3 76.169 C2 C4 C3 96.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H5 110.813 S1 C2 H6 114.106
S1 C3 H7 110.813 S1 C3 H8 114.106
C2 C4 H9 115.628 C2 C4 H10 110.352
C3 C4 H9 115.628 C3 C4 H10 110.352
C4 C2 H5 113.464 C4 C2 H6 116.809
C4 C3 H7 113.464 C4 C3 H8 116.809
H5 C2 H6 109.517 H7 C3 H8 109.517
H9 C4 H10 108.352

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