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Geometry for C3H6S (Thietane) 1A' CS

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

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.0011 1.1043 0.0000   0.0003 -0.0011 1.1043
C2 0.0007 -0.3230 1.1697   1.1319 0.2949 -0.3230
C3 0.0007 -0.3230 -1.1697   -1.1322 -0.2936 -0.3230
C4 0.0007 -1.3747 0.0000   -0.0002 0.0007 -1.3747
H5 -0.8936 -0.3767 1.8149   1.9813 -0.4083 -0.3767
H6 0.8958 -0.3755 1.8139   1.5302 1.3233 -0.3755
H7 -0.8936 -0.3767 -1.8149   -1.5317 -1.3215 -0.3767
H8 0.8958 -0.3755 -1.8139   -1.9809 0.4106 -0.3755
H9 -0.8929 -2.0201 0.0000   0.2246 -0.8642 -2.0201
H10 0.8946 -2.0196 0.0000   -0.2251 0.8658 -2.0196
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.8453 1.8453 2.4790 2.5067 2.5068 2.5067 2.5068 3.2491 3.2498
C2 1.8453 2.3394 1.5730 1.1041 1.1041 3.1161 3.1154 2.2465 2.2463
C3 1.8453 2.3394 1.5730 3.1161 3.1154 1.1041 1.1041 2.2465 2.2463
C4 2.4790 1.5730 1.5730 2.2560 2.2561 2.2560 2.2561 1.1023 1.1023
H5 2.5067 1.1041 3.1161 2.2560 1.7894 3.6298 4.0460 2.4484 3.0316
H6 2.5068 1.1041 3.1154 2.2561 1.7894 4.0460 3.6277 3.0322 2.4481
H7 2.5067 3.1161 1.1041 2.2560 3.6298 4.0460 1.7894 2.4484 3.0316
H8 2.5068 3.1154 1.1041 2.2561 4.0460 3.6277 1.7894 3.0322 2.4481
H9 3.2491 2.2465 2.2465 1.1023 2.4484 3.0322 2.4484 3.0322 1.7875
H10 3.2498 2.2463 2.2463 1.1023 3.0316 2.4481 3.0316 2.4481 1.7875
Maximum atom distance is 4.0460Å between atoms H5 and H8.
picture of Thietane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 92.625 S1 C3 C4 92.625
C2 S1 C3 78.670 C2 C4 C3 96.080
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H5 114.033 S1 C2 H6 114.041
S1 C3 H7 114.033 S1 C3 H8 114.041
C2 C4 H9 113.045 C2 C4 H10 113.029
C3 C4 H9 113.045 C3 C4 H10 113.029
C4 C2 H5 113.706 C4 C2 H6 113.710
C4 C3 H7 113.706 C4 C3 H8 113.710
H5 C2 H6 108.265 H7 C3 H8 108.265
H9 C4 H10 108.354

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