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Geometry for C3H6S3 (Carbonotrithioic acid, dimethyl ester) 1A1 C1

1910171554
InChI=1S/C3H6S3/c1-5-3(4)6-2/h1-2H3 INChIKey=IQWMXKTYXNMSLC-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0318 -0.0000   -0.0000 -0.0318 0.0000
S2 0.0000 1.6813 -0.0001   0.0000 -1.6813 0.0000
S3 1.4283 -1.0035 -0.0001   1.4283 1.0035 0.0002
S4 -1.4283 -1.0035 0.0001   -1.4283 1.0035 -0.0002
C5 2.7758 0.2052 -0.0002   2.7758 -0.2052 0.0005
C6 -2.7758 0.2052 0.0004   -2.7758 -0.2052 -0.0006
H7 2.7225 0.8350 0.8983   2.7226 -0.8349 -0.8981
H8 -2.7223 0.8349 0.8990   -2.7222 -0.8348 -0.8993
H9 3.7001 -0.3914 -0.0003   3.7001 0.3914 0.0007
H10 2.7223 0.8349 -0.8988   2.7222 -0.8349 0.8991
H11 -2.7225 0.8350 -0.8982   -2.7226 -0.8350 0.8979
H12 -3.7001 -0.3914 0.0004   -3.7001 0.3914 -0.0008
Atom - Atom Distances (Å)
  C1 S2 S3 S4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.6496 1.7640 1.7640 2.7812 2.7812 2.9773 2.9773 3.7243 2.9772 2.9773 3.7243
S2 1.6496 3.0411 3.0411 3.1439 3.1439 2.9892 2.9893 4.2412 2.9892 2.9892 4.2412
S3 1.7640 3.0411 2.8565 1.8102 4.3744 2.4212 4.6276 2.3529 2.4212 4.6277 5.1648
S4 1.7640 3.0411 2.8565 4.3744 1.8102 4.6277 2.4212 5.1648 4.6276 2.4212 2.3529
C5 2.7812 3.1439 1.8102 4.3744 5.5516 1.0986 5.6066 1.1002 1.0986 5.6067 6.5034
C6 2.7812 3.1439 4.3744 1.8102 5.5516 5.6066 1.0986 6.5034 5.6067 1.0986 1.1002
H7 2.9773 2.9892 2.4212 4.6277 1.0986 5.6066 5.4448 1.8076 1.7972 5.7338 6.6000
H8 2.9773 2.9893 4.6276 2.4212 5.6066 1.0986 5.4448 6.6000 5.7338 1.7972 1.8076
H9 3.7243 4.2412 2.3529 5.1648 1.1002 6.5034 1.8076 6.6000 1.8076 6.6001 7.4003
H10 2.9772 2.9892 2.4212 4.6276 1.0986 5.6067 1.7972 5.7338 1.8076 5.4449 6.6001
H11 2.9773 2.9892 4.6277 2.4212 5.6067 1.0986 5.7338 1.7972 6.6001 5.4449 1.8076
H12 3.7243 4.2412 5.1648 2.3529 6.5034 1.1002 6.6000 1.8076 7.4003 6.6001 1.8076
Maximum atom distance is 7.4003Å between atoms H9 and H12.
picture of Carbonotrithioic acid, dimethyl ester
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S3 C5 102.173 C1 S4 C6 102.173
S2 C1 S3 125.936 S2 C1 S4 125.936
S3 C1 S4 108.128
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S3 C5 H7 110.278 S3 C5 H9 105.267
S3 C5 H10 110.278 S4 C6 H8 110.278
S4 C6 H11 110.278 S4 C6 H12 105.267
H7 C5 H9 110.591 H7 C5 H10 109.762
H8 C6 H11 109.762 H8 C6 H12 110.591
H9 C5 H10 110.591 H11 C6 H12 110.591

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