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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

B2PLYP/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2790 0.0580 -0.0043   0.2763 -0.0699 -0.0043
S2 -1.3653 -0.1169 0.0001   -1.3590 0.1755 0.0001
C3 1.2366 -1.1043 -0.0002   1.2829 1.0501 -0.0002
N4 0.8751 1.2658 0.0001   0.8199 -1.3023 0.0001
H5 0.6957 -2.0360 -0.1085   0.7826 2.0042 -0.1084
H6 1.9592 -1.0088 -0.8125   2.0008 0.9237 -0.8124
H7 1.7904 -1.1231 0.9401   1.8370 1.0451 0.9402
H8 1.8752 1.3617 -0.0048   1.8149 -1.4411 -0.0047
H9 0.3055 2.0940 0.0102   0.2152 -2.1052 0.0102
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6536 1.5059 1.3469 2.1375 2.1480 2.1380 2.0609 2.0363
S2 1.6536 2.7830 2.6327 2.8182 3.5367 3.4431 3.5619 2.7712
C3 1.5059 2.7830 2.3975 1.0827 1.0913 1.0915 2.5474 3.3311
N4 1.3469 2.6327 2.3975 3.3084 2.6475 2.7255 1.0047 1.0052
H5 2.1375 2.8182 1.0827 3.3084 1.7740 1.7695 3.5981 4.1500
H6 2.1480 3.5367 1.0913 2.6475 1.7740 1.7644 2.5058 3.6109
H7 2.1380 3.4431 1.0915 2.7255 1.7695 1.7644 2.6598 3.6633
H8 2.0609 3.5619 2.5474 1.0047 3.5981 2.5058 2.6598 1.7321
H9 2.0363 2.7712 3.3311 1.0052 4.1500 3.6109 3.6633 1.7321
Maximum atom distance is 4.1500Å 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 123.414 S2 C1 N4 122.334
C3 C1 N4 114.249
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.253 C1 C3 H6 110.576
C1 C3 H7 109.770 C1 N4 H8 121.743
C1 N4 H9 119.216 H5 C3 H6 109.370
H5 C3 H7 108.955 H6 C3 H7 107.866
H8 N4 H9 119.041

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