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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.