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 CH3SSH (Hydrogen methyl disulfide) 1A C1

1910171554
InChI=1S/CH4S2/c1-3-2/h2H,1H3 INChIKey=KFLNNVFDKSNGBW-UHFFFAOYSA-N

PBEPBEultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6651 0.6822 -0.0048   -1.6317 0.7584 -0.0174
S2 -0.4759 -0.7041 0.0151   -0.5079 -0.6815 -0.0082
S3 1.3616 0.2452 -0.0889   1.3728 0.1838 -0.0609
H4 1.5782 0.4431 1.2427   1.5748 0.3433 1.2782
H5 -1.5167 1.3056 -0.8933   -1.4393 1.3930 -0.8894
H6 -2.6599 0.2164 -0.0468   -2.6459 0.3401 -0.0862
H7 -1.5826 1.2840 0.9074   -1.5378 1.3363 0.9090
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8266 3.0593 3.4832 1.0955 1.0993 1.0959
S2 1.8266 2.0709 2.6538 2.4388 2.3709 2.4441
S3 3.0593 2.0709 1.3636 3.1712 4.0219 3.2773
H4 3.4832 2.6538 1.3636 3.8582 4.4358 3.2880
H5 1.0955 2.4388 3.1712 3.8582 1.7916 1.8020
H6 1.0993 2.3709 4.0219 4.4358 1.7916 1.7919
H7 1.0959 2.4441 3.2773 3.2880 1.8020 1.7919
Maximum atom distance is 4.4358Å between atoms H4 and H6.
picture of Hydrogen methyl disulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 S3 103.250
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H5 110.644 S2 C1 H6 105.542
S2 C1 H7 111.017 S2 S3 H4 99.114
H5 C1 H6 109.436 H5 C1 H7 110.637
H6 C1 H7 109.428

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