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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 CH5N3S (Hydrazinecarbothioamide)
1A C1
1910171554
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5) INChIKey=BRWIZMBXBAOCCF-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.7566 |
-1.3955 |
-0.7447 |
|
0.7580 |
-1.3994 |
-0.7359 |
| N2 |
0.8935 |
-0.7514 |
0.0340 |
|
0.8943 |
-0.7502 |
0.0385 |
| S3 |
-1.7322 |
-0.3939 |
0.0481 |
|
-1.7318 |
-0.3955 |
0.0511 |
| C4 |
-0.1425 |
0.1615 |
-0.0231 |
|
-0.1427 |
0.1611 |
-0.0241 |
| H5 |
0.6903 |
1.8814 |
0.6040 |
|
0.6884 |
1.8861 |
0.5917 |
| H6 |
-0.7756 |
1.9948 |
-0.1363 |
|
-0.7779 |
1.9930 |
-0.1489 |
| N7 |
0.1178 |
1.5075 |
-0.1526 |
|
0.1161 |
1.5066 |
-0.1623 |
| H8 |
2.8463 |
-1.0400 |
0.1678 |
|
2.8475 |
-1.0357 |
0.1736 |
| H9 |
2.3720 |
0.4169 |
0.6887 |
|
2.3717 |
0.4240 |
0.6854 |
| N10 |
2.2288 |
-0.2595 |
-0.0542 |
|
2.2291 |
-0.2574 |
-0.0531 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
1.0197 |
2.7975 |
1.9373 |
3.5442 |
3.7698 |
3.0308 |
2.3077 |
2.8194 |
1.9836 |
| N2 |
1.0197 |
| 2.6500 |
1.3819 |
2.7015 |
3.2181 |
2.3957 |
1.9785 |
1.9949 |
1.4258 |
| S3 |
2.7975 |
2.6500 |
| 1.6855 |
3.3697 |
2.5797 |
2.6606 |
4.6254 |
4.2323 |
3.9647 |
| C4 |
1.9373 |
1.3819 |
1.6855 |
| 2.0112 |
1.9429 |
1.3771 |
3.2268 |
2.6257 |
2.4086 |
| H5 |
3.5442 |
2.7015 |
3.3697 |
2.0112 |
| 1.6461 |
1.0198 |
3.6569 |
2.2316 |
2.7173 |
| H6 |
3.7698 |
3.2181 |
2.5797 |
1.9429 |
1.6461 |
|
1.0178 |
4.7350 |
3.6163 |
3.7570 |
| N7 |
3.0308 |
2.3957 |
2.6606 |
1.3771 |
1.0198 |
1.0178 |
| 3.7466 |
2.6417 |
2.7547 |
| H8 |
2.3077 |
1.9785 |
4.6254 |
3.2268 |
3.6569 |
4.7350 |
3.7466 |
| 1.6183 |
1.0196 |
| H9 |
2.8194 |
1.9949 |
4.2323 |
2.6257 |
2.2316 |
3.6163 |
2.6417 |
1.6183 |
|
1.0149 |
| N10 |
1.9836 |
1.4258 |
3.9647 |
2.4086 |
2.7173 |
3.7570 |
2.7547 |
1.0196 |
1.0149 |
|
Maximum atom distance is 4.7350Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
119.186 |
|
N2 |
C4 |
N7 |
120.522 |
|
S3 |
C4 |
N7 |
120.288 |
|
C4 |
N2 |
N10 |
118.141 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
106.562 |
|
H1 |
N2 |
N10 |
107.240 |
|
N2 |
N10 |
H8 |
106.835 |
|
N2 |
N10 |
H9 |
108.470 |
|
C4 |
N7 |
H5 |
113.250 |
|
C4 |
N7 |
H6 |
107.488 |
|
H5 |
N7 |
H6 |
107.780 |
|
H8 |
N10 |
H9 |
105.395 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.