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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/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2802 0.0602 -0.0133   0.2775 -0.0715 -0.0133
S2 -1.3692 -0.1160 0.0006   -1.3634 0.1713 0.0006
C3 1.2395 -1.1071 0.0002   1.2832 1.0561 0.0002
N4 0.8802 1.2679 0.0001   0.8283 -1.3024 0.0001
H5 0.7463 -1.9987 -0.3748   0.8264 1.9670 -0.3748
H6 2.1284 -0.9034 -0.6025   2.1632 0.8167 -0.6025
H7 1.5618 -1.2988 1.0269   1.6130 1.2346 1.0269
H8 1.8821 1.3658 -0.0088   1.8254 -1.4407 -0.0088
H9 0.3099 2.0979 0.0281   0.2249 -2.1087 0.0281
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6588 1.5110 1.3486 2.1418 2.1661 2.1381 2.0666 2.0383
S2 1.6588 2.7906 2.6411 2.8568 3.6356 3.3231 3.5732 2.7788
C3 1.5110 2.7906 2.4020 1.0857 1.0932 1.0931 2.5551 3.3372
N4 1.3486 2.6411 2.4020 3.2908 2.5760 2.8472 1.0067 1.0074
H5 2.1418 2.8568 1.0857 3.2908 1.7782 1.7663 3.5699 4.1394
H6 2.1661 3.6356 1.0932 2.5760 1.7782 1.7699 2.3585 3.5654
H7 2.1381 3.3231 1.0931 2.8472 1.7663 1.7699 2.8766 3.7552
H8 2.0666 3.5732 2.5551 1.0067 3.5699 2.3585 2.8766 1.7347
H9 2.0383 2.7788 3.3372 1.0074 4.1394 3.5654 3.7552 1.7347
Maximum atom distance is 4.1394Å 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 123.308 S2 C1 N4 122.511
C3 C1 N4 114.157
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.057 C1 C3 H6 111.556
C1 C3 H7 109.335 C1 N4 H8 121.993
C1 N4 H9 119.086 H5 C3 H6 109.391
H5 C3 H7 108.321 H6 C3 H7 108.103
H8 N4 H9 118.919

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