|
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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.6289 |
-1.6295 |
0.0284 |
|
-0.6694 |
1.6133 |
0.0285 |
| N2 |
-0.8648 |
-0.6740 |
-0.0770 |
|
-0.8814 |
0.6522 |
-0.0770 |
| S3 |
1.7326 |
-0.3778 |
0.0155 |
|
1.7226 |
0.4209 |
0.0155 |
| C4 |
0.1663 |
0.1928 |
-0.0209 |
|
0.1710 |
-0.1886 |
-0.0209 |
| H5 |
-1.0822 |
1.7723 |
-0.0384 |
|
-1.0377 |
-1.7987 |
-0.0385 |
| H6 |
0.6022 |
2.1354 |
-0.0026 |
|
0.6553 |
-2.1197 |
-0.0027 |
| N7 |
-0.1384 |
1.4837 |
0.0006 |
|
-0.1013 |
-1.4866 |
0.0006 |
| H8 |
-2.5782 |
-0.5847 |
0.8943 |
|
-2.5920 |
0.5202 |
0.8944 |
| H9 |
-2.7162 |
-0.6341 |
-0.7207 |
|
-2.7312 |
0.5661 |
-0.7207 |
| N10 |
-2.1847 |
-0.2626 |
0.0359 |
|
-2.1906 |
0.2080 |
0.0359 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
0.9898 |
2.6727 |
1.9888 |
3.4325 |
3.9612 |
3.1517 |
2.3751 |
2.4308 |
2.0709 |
| N2 |
0.9898 |
| 2.6158 |
1.3482 |
2.4562 |
3.1702 |
2.2780 |
1.9716 |
1.9605 |
1.3871 |
| S3 |
2.6727 |
2.6158 |
| 1.6674 |
3.5425 |
2.7558 |
2.6393 |
4.4043 |
4.5166 |
3.9190 |
| C4 |
1.9888 |
1.3482 |
1.6674 |
| 2.0134 |
1.9910 |
1.3265 |
2.9957 |
3.0793 |
2.3954 |
| H5 |
3.4325 |
2.4562 |
3.5425 |
2.0134 |
| 1.7235 |
0.9877 |
2.9434 |
2.9876 |
2.3156 |
| H6 |
3.9612 |
3.1702 |
2.7558 |
1.9910 |
1.7235 |
|
0.9866 |
4.2800 |
4.3815 |
3.6768 |
| N7 |
3.1517 |
2.2780 |
2.6393 |
1.3265 |
0.9877 |
0.9866 |
| 3.3211 |
3.4132 |
2.6904 |
| H8 |
2.3751 |
1.9716 |
4.4043 |
2.9957 |
2.9434 |
4.2800 |
3.3211 |
| 1.6217 |
0.9978 |
| H9 |
2.4308 |
1.9605 |
4.5166 |
3.0793 |
2.9876 |
4.3815 |
3.4132 |
1.6217 |
|
0.9964 |
| N10 |
2.0709 |
1.3871 |
3.9190 |
2.3954 |
2.3156 |
3.6768 |
2.6904 |
0.9978 |
0.9964 |
|
Maximum atom distance is 4.5166Å
between atoms S3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
119.954 |
|
N2 |
C4 |
N7 |
116.786 |
|
S3 |
C4 |
N7 |
123.260 |
|
C4 |
N2 |
N10 |
122.255 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
115.719 |
|
H1 |
N2 |
N10 |
120.290 |
|
N2 |
N10 |
H8 |
110.458 |
|
N2 |
N10 |
H9 |
109.585 |
|
C4 |
N7 |
H5 |
120.211 |
|
C4 |
N7 |
H6 |
118.059 |
|
H5 |
N7 |
H6 |
121.612 |
|
H8 |
N10 |
H9 |
108.822 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.