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Geometry for CH3CSNH2 (Ethanethioamide) 1A C1

1910171554
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) INChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N

B3LYPultrafine/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2859 0.0624 -0.0130   0.2829 -0.0749 -0.0130
S2 -1.3683 -0.1148 0.0004   -1.3619 0.1746 0.0004
C3 1.2352 -1.1099 -0.0007   1.2826 1.0547 -0.0007
N4 0.8811 1.2693 -0.0000   0.8246 -1.3067 0.0000
H5 0.7904 -1.9557 -0.5175   0.8753 1.9192 -0.5176
H6 2.1970 -0.8681 -0.4610   2.2329 0.7711 -0.4610
H7 1.4191 -1.4106 1.0343   1.4795 1.3471 1.0343
H8 1.8830 1.3722 -0.0098   1.8211 -1.4534 -0.0098
H9 0.3091 2.0986 0.0292   0.2169 -2.1101 0.0292
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6637 1.5085 1.3457 2.1405 2.1723 2.1332 2.0655 2.0367
S2 1.6637 2.7872 2.6411 2.8839 3.6731 3.2431 3.5752 2.7773
C3 1.5085 2.7872 2.4054 1.0864 1.0934 1.0933 2.5653 3.3396
N4 1.3457 2.6411 2.4054 3.2675 2.5520 2.9225 1.0073 1.0078
H5 2.1405 2.8839 1.0864 3.2675 1.7789 1.7608 3.5393 4.1192
H6 2.1723 3.6731 1.0934 2.5520 1.7789 1.7707 2.3068 3.5505
H7 2.1332 3.2431 1.0933 2.9225 1.7608 1.7707 3.0083 3.8153
H8 2.0655 3.5752 2.5653 1.0073 3.5393 2.3068 3.0083 1.7339
H9 2.0367 2.7773 3.3396 1.0078 4.1192 3.5505 3.8153 1.7339
Maximum atom distance is 4.1192Å between atoms H5 and H9.
picture of Ethanethioamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C3 122.878 S2 C1 N4 122.354
C3 C1 N4 114.747
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.088 C1 C3 H6 112.227
C1 C3 H7 109.105 C1 N4 H8 122.103
C1 N4 H9 119.160 H5 C3 H6 109.393
H5 C3 H7 107.764 H6 C3 H7 108.142
H8 N4 H9 118.735

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