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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

BLYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0000 0.0445 -0.0000   -0.0000 -0.0445 0.0000
S2 -0.0000 1.6916 -0.0000   -0.0000 -1.6916 0.0000
S3 1.4652 -1.0435 -0.0000   1.4652 1.0435 0.0002
S4 -1.4652 -1.0435 -0.0000   -1.4652 1.0435 -0.0001
C5 2.7845 0.2468 0.0001   2.7845 -0.2468 0.0002
C6 -2.7845 0.2468 0.0001   -2.7845 -0.2468 -0.0003
H7 3.4219 0.1594 0.9028   3.4220 -0.1594 -0.9025
H8 -3.4219 0.1594 0.9027   -3.4219 -0.1594 -0.9030
H9 3.4222 0.1592 -0.9023   3.4221 -0.1592 0.9026
H10 2.2494 1.2301 -0.0001   2.2494 -1.2301 0.0003
H11 -2.2493 1.2301 -0.0001   -2.2493 -1.2301 -0.0001
H12 -3.4222 0.1592 -0.9024   -3.4222 -0.1592 0.9021
Atom - Atom Distances (Å)
  C1 S2 S3 S4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.6472 1.8250 1.8250 2.7918 2.7918 3.5408 3.5409 3.5410 2.5427 2.5427 3.5410
S2 1.6472 3.1029 3.1029 3.1371 3.1370 3.8564 3.8565 3.8567 2.2962 2.2962 3.8566
S3 1.8250 3.1029 2.9304 1.8453 4.4412 2.4679 5.1133 2.4679 2.4050 4.3551 5.1134
S4 1.8250 3.1029 2.9304 4.4412 1.8453 5.1133 2.4679 5.1135 4.3551 2.4050 2.4679
C5 2.7918 3.1371 1.8453 4.4412 5.5690 1.1085 6.2723 1.1085 1.1195 5.1290 6.2725
C6 2.7918 3.1370 4.4412 1.8453 5.5690 6.2723 1.1085 6.2726 5.1290 1.1195 1.1085
H7 3.5408 3.8564 2.4679 5.1133 1.1085 6.2723 6.8438 1.8051 1.8266 5.8416 7.0781
H8 3.5409 3.8565 5.1133 2.4679 6.2723 1.1085 6.8438 7.0782 5.8417 1.8266 1.8051
H9 3.5410 3.8567 2.4679 5.1135 1.1085 6.2726 1.8051 7.0782 1.8266 5.8419 6.8444
H10 2.5427 2.2962 2.4050 4.3551 1.1195 5.1290 1.8266 5.8417 1.8266 4.4987 5.8418
H11 2.5427 2.2962 4.3551 2.4050 5.1290 1.1195 5.8416 1.8266 5.8419 4.4987 1.8266
H12 3.5410 3.8566 5.1134 2.4679 6.2725 1.1085 7.0781 1.8051 6.8444 5.8418 1.8266
Maximum atom distance is 7.0782Å between atoms H8 and H9.
picture of Carbonotrithioic acid, dimethyl ester
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S3 C5 99.043 C1 S4 C6 99.042
S2 C1 S3 126.595 S2 C1 S4 126.595
S3 C1 S4 106.810
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S3 C5 H7 110.858 S3 C5 H9 110.857
S3 C5 H10 105.808 S4 C6 H8 110.858
S4 C6 H11 105.807 S4 C6 H12 110.857
H7 C5 H9 109.021 H7 C5 H10 110.134
H8 C6 H11 110.134 H8 C6 H12 109.021
H9 C5 H10 110.135 H11 C6 H12 110.135

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