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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

B97D3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0321 0.0000   0.0000 0.0321 0.0000
S2 0.0000 1.6852 0.0000   0.0000 1.6852 -0.0001
S3 1.4397 -1.0090 0.0000   1.4397 -1.0090 0.0001
S4 -1.4397 -1.0090 0.0000   -1.4397 -1.0090 0.0001
C5 2.7927 0.2108 -0.0000   2.7927 0.2108 -0.0000
C6 -2.7927 0.2108 -0.0000   -2.7927 0.2108 -0.0001
H7 2.7392 0.8397 0.8956   2.7392 0.8397 0.8955
H8 -2.7392 0.8396 0.8956   -2.7392 0.8397 0.8955
H9 3.7191 -0.3777 0.0000   3.7191 -0.3777 0.0001
H10 2.7392 0.8396 -0.8957   2.7393 0.8395 -0.8957
H11 -2.7392 0.8396 -0.8957   -2.7392 0.8395 -0.8958
H12 -3.7191 -0.3777 0.0000   -3.7191 -0.3777 0.0000
Atom - Atom Distances (Å)
  C1 S2 S3 S4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.6531 1.7767 1.7767 2.7985 2.7985 2.9929 2.9929 3.7417 2.9929 2.9929 3.7417
S2 1.6531 3.0547 3.0547 3.1580 3.1580 3.0034 3.0034 4.2530 3.0035 3.0035 4.2530
S3 1.7767 3.0547 2.8793 1.8217 4.4047 2.4307 4.6565 2.3653 2.4307 4.6565 5.1973
S4 1.7767 3.0547 2.8793 4.4047 1.8217 4.6565 2.4307 5.1973 4.6565 2.4307 2.3653
C5 2.7985 3.1580 1.8217 4.4047 5.5855 1.0956 5.6392 1.0975 1.0956 5.6392 6.5384
C6 2.7985 3.1580 4.4047 1.8217 5.5855 5.6392 1.0956 6.5384 5.6392 1.0956 1.0975
H7 2.9929 3.0034 2.4307 4.6565 1.0956 5.6392 5.4785 1.8012 1.7913 5.7639 6.6328
H8 2.9929 3.0034 4.6565 2.4307 5.6392 1.0956 5.4785 6.6328 5.7639 1.7913 1.8012
H9 3.7417 4.2530 2.3653 5.1973 1.0975 6.5384 1.8012 6.6328 1.8012 6.6329 7.4383
H10 2.9929 3.0035 2.4307 4.6565 1.0956 5.6392 1.7913 5.7639 1.8012 5.4785 6.6329
H11 2.9929 3.0035 4.6565 2.4307 5.6392 1.0956 5.7639 1.7913 6.6329 5.4785 1.8012
H12 3.7417 4.2530 5.1973 2.3653 6.5384 1.0975 6.6328 1.8012 7.4383 6.6329 1.8012
Maximum atom distance is 7.4383Å 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 104.045 C1 S4 C6 104.045
S2 C1 S3 125.927 S2 C1 S4 125.927
S3 C1 S4 108.145
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S3 C5 H7 110.535 S3 C5 H9 105.938
S3 C5 H10 110.536 S4 C6 H8 110.535
S4 C6 H11 110.536 S4 C6 H12 105.938
H7 C5 H9 110.134 H7 C5 H10 109.518
H8 C6 H11 109.518 H8 C6 H12 110.134
H9 C5 H10 110.133 H11 C6 H12 110.133

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