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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.