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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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0206 -0.2142 -0.0236   0.0449 0.2104 -0.0236
S2 1.2569 -1.3408 0.0331   1.4014 1.1889 0.0334
N3 0.1278 1.1438 0.0205   -0.0033 -1.1509 0.0206
N4 1.3692 1.7831 0.0026   1.1572 -1.9274 0.0030
N5 -1.2948 -0.6460 -0.1630   -1.2128 0.7893 -0.1633
N6 -2.3581 0.2591 0.0633   -2.3723 0.0111 0.0626
H7 -3.0849 0.0916 -0.6409   -3.0751 0.2602 -0.6417
H8 -2.7733 0.1076 0.9935   -2.7678 0.2089 0.9927
H9 1.5060 2.2438 -0.9057   1.2410 -2.4007 -0.9052
H10 1.3771 2.5015 0.7339   1.0831 -2.6420 0.7344
H11 -0.7592 1.6545 -0.0831   -0.9426 -1.5573 -0.0833
H12 -1.4083 -1.6413 0.0499   -1.2122 1.7910 0.0494
Atom - Atom Distances (Å)
  C1 S2 N3 N4 N5 N6 H7 H8 H9 H10 H11 H12
C1 1.6736 1.3629 2.4101 1.3915 2.4269 3.1810 2.9907 3.0043 3.1287 2.0257 2.0208
S2 1.6736 2.7291 3.1260 2.6518 3.9533 4.6214 4.3890 3.7138 3.9075 3.6124 2.6821
N3 1.3629 2.7291 1.3965 2.2936 2.6389 3.4447 3.2306 1.9919 1.9782 1.0287 3.1807
N4 2.4101 3.1260 1.3965 3.6090 4.0273 4.8077 4.5771 1.0276 1.0252 2.1340 4.4094
N5 1.3915 2.6518 2.2936 3.6090 1.4146 1.9943 2.0228 4.0923 4.2250 2.3634 1.0241
N6 2.4269 3.9533 2.6389 4.0273 1.4146 1.0258 1.0299 4.4508 4.4079 2.1273 2.1246
H7 3.1810 4.6214 3.4447 4.8077 1.9943 1.0258 1.6639 5.0773 5.2543 2.8571 2.5082
H8 2.9907 4.3890 3.2306 4.5771 2.0228 1.0299 1.6639 5.1462 4.7984 2.7584 2.4109
H9 3.0043 3.7138 1.9919 1.0276 4.0923 4.4508 5.0773 5.1462 1.6647 2.4809 4.9498
H10 3.1287 3.9075 1.9782 1.0252 4.2250 4.4079 5.2543 4.7984 1.6647 2.4390 5.0387
H11 2.0257 3.6124 1.0287 2.1340 2.3634 2.1273 2.8571 2.7584 2.4809 2.4390 3.3617
H12 2.0208 2.6821 3.1807 4.4094 1.0241 2.1246 2.5082 2.4109 4.9498 5.0387 3.3617
Maximum atom distance is 5.2543Å between atoms H7 and H10.
picture of Carbonothioic dihydrazide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 N4 121.711 C1 N5 N6 119.735
S2 C1 N3 127.702 S2 C1 N5 119.525
N3 C1 N5 112.756
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H11 115.064 C1 N5 H12 112.680
N3 N4 H9 109.572 N3 N4 H10 108.572
N4 N3 H11 122.538 N5 N6 H7 108.564
N5 N6 H8 110.698 N6 N5 H12 120.351
H7 N6 H8 108.080 H9 N4 H10 108.384

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