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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
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.6195 |
-1.6748 |
0.0362 |
|
0.6604 |
-1.6590 |
0.0407 |
| N2 |
-0.8628 |
-0.6999 |
-0.0714 |
|
0.8796 |
-0.6787 |
-0.0705 |
| S3 |
1.7563 |
-0.3616 |
0.0142 |
|
-1.7468 |
-0.4045 |
0.0183 |
| C4 |
0.1752 |
0.1868 |
-0.0185 |
|
-0.1798 |
0.1824 |
-0.0188 |
| H5 |
-1.1507 |
1.7410 |
-0.0335 |
|
1.1076 |
1.7686 |
-0.0412 |
| H6 |
0.5549 |
2.1758 |
-0.0065 |
|
-0.6082 |
2.1615 |
-0.0128 |
| N7 |
-0.1749 |
1.4850 |
-0.0002 |
|
0.1384 |
1.4888 |
-0.0054 |
| H8 |
-2.6041 |
-0.5718 |
0.9089 |
|
2.6188 |
-0.5047 |
0.9064 |
| H9 |
-2.7358 |
-0.6299 |
-0.7432 |
|
2.7493 |
-0.5651 |
-0.7457 |
| N10 |
-2.1904 |
-0.2674 |
0.0319 |
|
2.1963 |
-0.2135 |
0.0292 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
1.0106 |
2.7146 |
2.0249 |
3.4576 |
4.0260 |
3.1911 |
2.4324 |
2.4856 |
2.1092 |
| N2 |
1.0106 |
| 2.6422 |
1.3662 |
2.4581 |
3.2069 |
2.2917 |
2.0023 |
1.9911 |
1.4000 |
| S3 |
2.7146 |
2.6422 |
| 1.6738 |
3.5880 |
2.8075 |
2.6719 |
4.4561 |
4.5634 |
3.9478 |
| C4 |
2.0249 |
1.3662 |
1.6738 |
| 2.0430 |
2.0250 |
1.3447 |
3.0265 |
3.1091 |
2.4093 |
| H5 |
3.4576 |
2.4581 |
3.5880 |
2.0430 |
| 1.7604 |
1.0094 |
2.8895 |
2.9389 |
2.2625 |
| H6 |
4.0260 |
3.2069 |
2.8075 |
2.0250 |
1.7604 |
|
1.0049 |
4.2857 |
4.3868 |
3.6753 |
| N7 |
3.1911 |
2.2917 |
2.6719 |
1.3447 |
1.0094 |
1.0049 |
| 3.3103 |
3.4035 |
2.6710 |
| H8 |
2.4324 |
2.0023 |
4.4561 |
3.0265 |
2.8895 |
4.2857 |
3.3103 |
| 1.6584 |
1.0163 |
| H9 |
2.4856 |
1.9911 |
4.5634 |
3.1091 |
2.9389 |
4.3868 |
3.4035 |
1.6584 |
|
1.0148 |
| N10 |
2.1092 |
1.4000 |
3.9478 |
2.4093 |
2.2625 |
3.6753 |
2.6710 |
1.0163 |
1.0148 |
|
Maximum atom distance is 4.5634Å
between atoms S3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
120.385 |
|
N2 |
C4 |
N7 |
115.423 |
|
S3 |
C4 |
N7 |
124.192 |
|
C4 |
N2 |
N10 |
121.138 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
116.044 |
|
H1 |
N2 |
N10 |
121.230 |
|
N2 |
N10 |
H8 |
110.925 |
|
N2 |
N10 |
H9 |
110.057 |
|
C4 |
N7 |
H5 |
119.740 |
|
C4 |
N7 |
H6 |
118.331 |
|
H5 |
N7 |
H6 |
121.836 |
|
H8 |
N10 |
H9 |
109.469 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.