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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

B3LYP/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0147 -0.2101 -0.0347   0.0095 0.2104 -0.0347
S2 -1.2401 -1.3507 0.0293   -1.0770 1.4841 0.0288
N3 -0.1447 1.1405 -0.0232   -0.2746 -1.1163 -0.0231
N4 -1.3895 1.7654 0.0128   -1.5829 -1.5944 0.0125
N5 1.2994 -0.6298 -0.1375   1.3631 0.4765 -0.1371
N6 2.3569 0.2760 0.0668   2.3096 -0.5446 0.0675
H7 2.8026 0.1127 0.9754   2.7709 -0.4334 0.9763
H8 3.0658 0.1297 -0.6545   3.0309 -0.4807 -0.6535
H9 -1.4316 2.3876 0.8221   -1.6964 -2.2075 0.8218
H10 -1.5098 2.3331 -0.8287   -1.7673 -2.1446 -0.8290
H11 0.7287 1.6672 -0.0561   0.5326 -1.7398 -0.0558
H12 1.4197 -1.6236 0.0486   1.5966 1.4500 0.0489
Atom - Atom Distances (Å)
  C1 S2 N3 N4 N5 N6 H7 H8 H9 H10 H11 H12
C1 1.6753 1.3568 2.4072 1.3833 2.4230 3.0103 3.1606 3.0805 3.0551 2.0193 2.0155
S2 1.6753 2.7219 3.1197 2.6451 3.9479 4.4023 4.6044 3.8263 3.7920 3.6044 2.6738
N3 1.3568 2.7219 1.3933 2.2874 2.6483 3.2772 3.4245 1.9814 1.9836 1.0205 3.1768
N4 2.4072 3.1197 1.3933 3.6041 4.0320 4.6078 4.7927 1.0217 1.0222 2.1216 4.4020
N5 1.3833 2.6451 2.2874 3.6041 1.4073 2.0124 1.9911 4.1814 4.1410 2.3683 1.0182
N6 2.4230 3.9479 2.6483 4.0320 1.4073 1.0251 1.0219 4.4025 4.4704 2.1452 2.1182
H7 3.0103 4.4023 3.2772 4.6078 2.0124 1.0251 1.6511 4.8091 5.1751 2.7896 2.4054
H8 3.1606 4.6044 3.4245 4.7927 1.9911 1.0219 1.6511 5.2446 5.0815 2.8608 2.5056
H9 3.0805 3.8263 1.9814 1.0217 4.1814 4.4025 4.8091 5.2446 1.6535 2.4408 4.9818
H10 3.0551 3.7920 1.9836 1.0222 4.1410 4.4704 5.1751 5.0815 1.6535 2.4599 5.0007
H11 2.0193 3.6044 1.0205 2.1216 2.3683 2.1452 2.7896 2.8608 2.4408 2.4599 3.3642
H12 2.0155 2.6738 3.1768 4.4020 1.0182 2.1182 2.4054 2.5056 4.9818 5.0007 3.3642
Maximum atom distance is 5.2446Å 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 122.158 C1 N5 N6 120.516
S2 C1 N3 127.394 S2 C1 N5 119.412
N3 C1 N5 113.182
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H11 115.565 C1 N5 H12 113.255
N3 N4 H9 109.297 N3 N4 H10 109.451
N4 N3 H11 122.271 N5 N6 H7 110.663
N5 N6 H8 109.071 N6 N5 H12 120.855
H7 N6 H8 107.529 H9 N4 H10 108.002

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