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Geometry for CH6N4S (Carbonothioic dihydrazide) 1A CS

1910171554
InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) INChIKey=LJTFFORYSFGNCT-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0189 -0.2123 -0.0205   -0.0059 -0.2131 -0.0203
S2 -1.2581 -1.3403 0.0332   1.0930 -1.4779 0.0393
N3 -0.1276 1.1465 0.0332   0.2603 1.1238 0.0330
N4 -1.3711 1.7798 0.0021   1.5694 1.6077 0.0069
N5 1.2961 -0.6458 -0.1632   -1.3619 -0.4904 -0.1684
N6 2.3572 0.2587 0.0579   -2.3111 0.5320 0.0477
H7 2.7763 0.1098 0.9918   -2.7487 0.4341 0.9798
H8 3.0951 0.0756 -0.6365   -3.0625 0.4354 -0.6498
H9 -1.3601 2.5424 0.6932   1.6445 2.3671 0.6975
H10 -1.5135 2.2122 -0.9247   1.7651 2.0195 -0.9195
H11 0.7646 1.6509 -0.0893   -0.5664 1.7287 -0.0936
H12 1.3986 -1.6467 0.0486   -1.5813 -1.4722 0.0436
Atom - Atom Distances (Å)
  C1 S2 N3 N4 N5 N6 H7 H8 H9 H10 H11 H12
C1 1.6766 1.3642 2.4078 1.3919 2.4236 2.9903 3.1874 3.1459 2.9882 2.0224 2.0178
S2 1.6766 2.7317 3.1222 2.6542 3.9532 4.3930 4.6264 3.9397 3.6881 3.6130 2.6743
N3 1.3642 2.7317 1.3959 2.2973 2.6387 3.2290 3.4613 1.9757 1.9935 1.0322 3.1829
N4 2.4078 3.1222 1.3959 3.6090 4.0270 4.5792 4.8228 1.0292 1.0325 2.1415 4.4061
N5 1.3919 2.6542 2.2973 3.6090 1.4118 2.0239 1.9952 4.2372 4.0794 2.3586 1.0281
N6 2.4236 3.9532 2.6387 4.0270 1.4118 1.0344 1.0297 4.4087 4.4456 2.1204 2.1330
H7 2.9903 4.3930 3.2290 4.5792 2.0239 1.0344 1.6596 4.8080 5.1474 2.7551 2.4235
H8 3.1874 4.6264 3.4613 4.8228 1.9952 1.0297 1.6596 5.2633 5.0880 2.8657 2.5127
H9 3.1459 3.9397 1.9757 1.0292 4.2372 4.4087 4.8080 5.2633 1.6583 2.4334 5.0571
H10 2.9882 3.6881 1.9935 1.0325 4.0794 4.4456 5.1474 5.0880 1.6583 2.4905 4.9313
H11 2.0224 3.6130 1.0322 2.1415 2.3586 2.1204 2.7551 2.8657 2.4334 2.4905 3.3608
H12 2.0178 2.6743 3.1829 4.4061 1.0281 2.1330 2.4235 2.5127 5.0571 4.9313 3.3608
Maximum atom distance is 5.2633Å between atoms H8 and H9.
picture of Carbonothioic dihydrazide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 N4 121.466 C1 N5 N6 119.631
S2 C1 N3 127.588 S2 C1 N5 119.473
N3 C1 N5 112.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H11 114.408 C1 N5 H12 112.101
N3 N4 H9 108.161 N3 N4 H10 109.442
N4 N3 H11 123.071 N5 N6 H7 110.717
N5 N6 H8 108.604 N6 N5 H12 121.100
H7 N6 H8 107.027 H9 N4 H10 107.088

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