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 C3H6S3 (Carbonotrithioic acid, dimethyl ester) 1A1 C1

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

HF/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -0.0431 -0.0001   0.0000 0.0431 0.0001
S2 0.0000 1.6480 -0.0001   0.0000 -1.6480 -0.0001
S3 1.4757 -1.0829 0.0002   1.4757 1.0829 0.0000
S4 -1.4758 -1.0829 -0.0003   -1.4758 1.0829 0.0003
C5 2.8889 0.1464 0.0000   2.8889 -0.1464 0.0003
C6 -2.8889 0.1464 0.0002   -2.8889 -0.1464 -0.0005
H7 2.8426 0.7609 0.8892   2.8427 -0.7608 -0.8890
H8 -2.8419 0.7611 0.8892   -2.8418 -0.7610 -0.8896
H9 3.7822 -0.4687 -0.0006   3.7822 0.4687 0.0011
H10 2.8417 0.7616 -0.8886   2.8416 -0.7616 0.8889
H11 -2.8423 0.7614 -0.8886   -2.8424 -0.7615 0.8882
H12 -3.7822 -0.4686 0.0003   -3.7822 0.4686 -0.0007
Atom - Atom Distances (Å)
  C1 S2 S3 S4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.6911 1.8053 1.8054 2.8951 2.8951 3.0850 3.0845 3.8060 3.0842 3.0847 3.8061
S2 1.6911 3.1041 3.1042 3.2558 3.2559 3.1077 3.1071 4.3342 3.1065 3.1072 4.3342
S3 1.8053 3.1041 2.9516 1.8731 4.5344 2.4614 4.7784 2.3868 2.4613 4.7788 5.2937
S4 1.8054 3.1042 2.9516 4.5346 1.8730 4.7791 2.4613 5.2938 4.7783 2.4613 2.3868
C5 2.8951 3.2558 1.8731 4.5346 5.7778 1.0818 5.8319 1.0845 1.0818 5.8322 6.6994
C6 2.8951 3.2559 4.5344 1.8730 5.7778 5.8325 1.0818 6.6994 5.8317 1.0819 1.0845
H7 3.0850 3.1077 2.4614 4.7791 1.0818 5.8325 5.6845 1.7851 1.7778 5.9564 6.7963
H8 3.0845 3.1071 4.7784 2.4613 5.8319 1.0818 5.6845 6.7958 5.9552 1.7778 1.7851
H9 3.8060 4.3342 2.3868 5.2938 1.0845 6.6994 1.7851 6.7958 1.7851 6.7960 7.5644
H10 3.0842 3.1065 2.4613 4.7783 1.0818 5.8317 1.7778 5.9552 1.7851 5.6840 6.7956
H11 3.0847 3.1072 4.7788 2.4613 5.8322 1.0819 5.9564 1.7778 6.7960 5.6840 1.7851
H12 3.8061 4.3342 5.2937 2.3868 6.6994 1.0845 6.7963 1.7851 7.5644 6.7956 1.7851
Maximum atom distance is 7.5644Å 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 103.810 C1 S4 C6 103.810
S2 C1 S3 125.170 S2 C1 S4 125.169
S3 C1 S4 109.662
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S3 C5 H7 109.902 S3 C5 H9 104.430
S3 C5 H10 109.899 S4 C6 H8 109.901
S4 C6 H11 109.903 S4 C6 H12 104.432
H7 C5 H9 110.974 H7 C5 H10 110.504
H8 C6 H11 110.502 H8 C6 H12 110.971
H9 C5 H10 110.971 H11 C6 H12 110.971

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