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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

B2PLYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0245 0.0365 0.0014   -0.0245 0.0365 0.0014
S2 0.0015 1.7119 0.0015   0.0015 1.7119 0.0015
S3 -1.4133 -1.0006 0.0025   -1.4133 -1.0006 0.0025
S4 1.4511 -0.9977 -0.0019   1.4511 -0.9977 -0.0018
C5 -2.8566 0.1712 -0.0031   -2.8566 0.1712 -0.0031
C6 2.8024 0.1724 -0.0049   2.8024 0.1724 -0.0049
H7 -2.4833 1.1561 -0.0284   -2.4833 1.1561 -0.0285
H8 2.4104 1.1861 -0.0351   2.4104 1.1861 -0.0351
H9 -3.4373 -0.0569 -0.8761   -3.4372 -0.0569 -0.8761
H10 -3.4176 -0.0431 0.8873   -3.4176 -0.0430 0.8873
H11 3.3682 0.0513 0.9021   3.3681 0.0514 0.9021
H12 3.4020 0.0090 -0.8444   3.4020 0.0090 -0.8444
Atom - Atom Distances (Å)
  C1 S2 S3 S4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.6755 1.7333 1.8020 2.8353 2.8302 2.7018 2.6929 3.5250 3.5078 3.5102 3.5294
S2 1.6755 3.0593 3.0729 3.2469 3.1961 2.5464 2.4659 3.9654 3.9440 3.8604 3.8959
S3 1.7333 3.0593 2.8644 1.8591 4.3759 2.4078 4.4050 2.3998 2.3911 4.9778 4.9923
S4 1.8020 3.0729 2.8644 4.4635 1.7875 4.4854 2.3854 5.0542 5.0405 2.3649 2.3514
C5 2.8353 3.2469 1.8591 4.4635 5.6590 1.0536 5.3640 1.0730 1.0740 6.2913 6.3169
C6 2.8302 3.1961 4.3759 1.7875 5.6590 5.3765 1.0873 6.3044 6.2874 1.0758 1.0445
H7 2.7018 2.5464 2.4078 4.4854 1.0536 5.3765 4.8938 1.7607 1.7747 6.0271 6.0513
H8 2.6929 2.4659 4.4050 2.3854 5.3640 1.0873 4.8938 6.0372 6.0273 1.7559 1.7389
H9 3.5250 3.9654 2.3998 5.0542 1.0730 6.3044 1.7607 6.0372 1.7636 7.0347 6.8396
H10 3.5078 3.9440 2.3911 5.0405 1.0740 6.2874 1.7747 6.0273 1.7636 6.7865 7.0362
H11 3.5102 3.8604 4.9778 2.3649 6.2913 1.0758 6.0271 1.7559 7.0347 6.7865 1.7474
H12 3.5294 3.8959 4.9923 2.3514 6.3169 1.0445 6.0513 1.7389 6.8396 7.0362 1.7474
Maximum atom distance is 7.0362Å between atoms H10 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 104.173 C1 S4 C6 104.087
S2 C1 S3 127.644 S2 C1 S4 124.134
S3 C1 S4 108.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S3 C5 H7 108.316 S3 C5 H9 106.773
S3 C5 H10 106.102 S4 C6 H8 109.742
S4 C6 H11 108.810 S4 C6 H12 109.445
H7 C5 H9 111.768 H7 C5 H10 113.048
H8 C6 H11 108.535 H8 C6 H12 109.301
H9 C5 H10 110.452 H11 C6 H12 110.990

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