|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH5N3S (Hydrazinecarbothioamide)
1A C1
1910171554
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5) INChIKey=BRWIZMBXBAOCCF-UHFFFAOYSA-N
MP2/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.6071 |
-1.6841 |
0.0304 |
|
-0.5664 |
-1.6979 |
0.0449 |
| N2 |
-0.8556 |
-0.7059 |
-0.0766 |
|
-0.8387 |
-0.7268 |
-0.0684 |
| S3 |
1.7597 |
-0.3494 |
0.0146 |
|
1.7677 |
-0.3069 |
0.0109 |
| C4 |
0.1781 |
0.1831 |
-0.0152 |
|
0.1736 |
0.1872 |
-0.0172 |
| H5 |
-1.1817 |
1.7116 |
-0.0432 |
|
-1.2227 |
1.6824 |
-0.0515 |
| H6 |
0.5202 |
2.1806 |
-0.0102 |
|
0.4676 |
2.1923 |
-0.0280 |
| N7 |
-0.1986 |
1.4736 |
-0.0003 |
|
-0.2340 |
1.4684 |
-0.0104 |
| H8 |
-2.5834 |
-0.5941 |
0.9118 |
|
-2.5652 |
-0.6491 |
0.9254 |
| H9 |
-2.7233 |
-0.6462 |
-0.7374 |
|
-2.7095 |
-0.7169 |
-0.7228 |
| N10 |
-2.1813 |
-0.2642 |
0.0350 |
|
-2.1742 |
-0.3163 |
0.0448 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
1.0149 |
2.7173 |
2.0261 |
3.4448 |
4.0259 |
3.1842 |
2.4229 |
2.4789 |
2.1199 |
| N2 |
1.0149 |
| 2.6411 |
1.3648 |
2.4397 |
3.1983 |
2.2777 |
1.9936 |
1.9820 |
1.4017 |
| S3 |
2.7173 |
2.6411 |
| 1.6691 |
3.5921 |
2.8174 |
2.6756 |
4.4415 |
4.5553 |
3.9420 |
| C4 |
2.0261 |
1.3648 |
1.6691 |
| 2.0461 |
2.0266 |
1.3445 |
3.0148 |
3.1028 |
2.4019 |
| H5 |
3.4448 |
2.4397 |
3.5921 |
2.0461 |
| 1.7656 |
1.0124 |
2.8623 |
2.9013 |
2.2156 |
| H6 |
4.0259 |
3.1983 |
2.8174 |
2.0266 |
1.7656 |
|
1.0083 |
4.2639 |
4.3634 |
3.6438 |
| N7 |
3.1842 |
2.2777 |
2.6756 |
1.3445 |
1.0124 |
1.0083 |
| 3.2854 |
3.3780 |
2.6367 |
| H8 |
2.4229 |
1.9936 |
4.4415 |
3.0148 |
2.8623 |
4.2639 |
3.2854 |
| 1.6559 |
1.0194 |
| H9 |
2.4789 |
1.9820 |
4.5553 |
3.1028 |
2.9013 |
4.3634 |
3.3780 |
1.6559 |
|
1.0180 |
| N10 |
2.1199 |
1.4017 |
3.9420 |
2.4019 |
2.2156 |
3.6438 |
2.6367 |
1.0194 |
1.0180 |
|
Maximum atom distance is 4.5553Å
between atoms S3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
120.713 |
|
N2 |
C4 |
N7 |
114.425 |
|
S3 |
C4 |
N7 |
124.857 |
|
C4 |
N2 |
N10 |
120.495 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
115.950 |
|
H1 |
N2 |
N10 |
121.795 |
|
N2 |
N10 |
H8 |
109.850 |
|
N2 |
N10 |
H9 |
108.958 |
|
C4 |
N7 |
H5 |
119.820 |
|
C4 |
N7 |
H6 |
118.240 |
|
H5 |
N7 |
H6 |
121.805 |
|
H8 |
N10 |
H9 |
108.732 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.