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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
mPW1PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.6085 |
-1.6766 |
0.0233 |
|
-0.6495 |
1.6611 |
0.0234 |
| N2 |
-0.8593 |
-0.6998 |
-0.0439 |
|
-0.8762 |
0.6784 |
-0.0439 |
| S3 |
1.7565 |
-0.3553 |
0.0082 |
|
1.7472 |
0.3984 |
0.0083 |
| C4 |
0.1728 |
0.1866 |
-0.0097 |
|
0.1774 |
-0.1823 |
-0.0097 |
| H5 |
-1.1666 |
1.7215 |
-0.0321 |
|
-1.1239 |
-1.7497 |
-0.0322 |
| H6 |
0.5342 |
2.1763 |
-0.0174 |
|
0.5875 |
-2.1625 |
-0.0175 |
| N7 |
-0.1871 |
1.4776 |
0.0035 |
|
-0.1507 |
-1.4817 |
0.0034 |
| H8 |
-2.6189 |
-0.5865 |
0.8781 |
|
-2.6325 |
0.5218 |
0.8781 |
| H9 |
-2.7010 |
-0.6310 |
-0.7734 |
|
-2.7157 |
0.5645 |
-0.7733 |
| N10 |
-2.1793 |
-0.2690 |
0.0187 |
|
-2.1852 |
0.2153 |
0.0187 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
1.0108 |
2.7091 |
2.0207 |
3.4441 |
4.0190 |
3.1823 |
2.4415 |
2.4711 |
2.1092 |
| N2 |
1.0108 |
| 2.6389 |
1.3609 |
2.4407 |
3.1960 |
2.2792 |
1.9897 |
1.9821 |
1.3899 |
| S3 |
2.7091 |
2.6389 |
| 1.6739 |
3.5859 |
2.8114 |
2.6715 |
4.4670 |
4.5338 |
3.9367 |
| C4 |
2.0207 |
1.3609 |
1.6739 |
| 2.0372 |
2.0222 |
1.3402 |
3.0298 |
3.0839 |
2.3960 |
| H5 |
3.4441 |
2.4407 |
3.5859 |
2.0372 |
| 1.7606 |
1.0100 |
2.8748 |
2.9049 |
2.2339 |
| H6 |
4.0190 |
3.1960 |
2.8114 |
2.0222 |
1.7606 |
|
1.0044 |
4.2868 |
4.3496 |
3.6529 |
| N7 |
3.1823 |
2.2792 |
2.6715 |
1.3402 |
1.0100 |
1.0044 |
| 3.3074 |
3.3718 |
2.6494 |
| H8 |
2.4415 |
1.9897 |
4.4670 |
3.0298 |
2.8748 |
4.2868 |
3.3074 |
| 1.6541 |
1.0162 |
| H9 |
2.4711 |
1.9821 |
4.5338 |
3.0839 |
2.9049 |
4.3496 |
3.3718 |
1.6541 |
|
1.0152 |
| N10 |
2.1092 |
1.3899 |
3.9367 |
2.3960 |
2.2339 |
3.6529 |
2.6494 |
1.0162 |
1.0152 |
|
Maximum atom distance is 4.5338Å
between atoms S3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
120.457 |
|
N2 |
C4 |
N7 |
115.083 |
|
S3 |
C4 |
N7 |
124.460 |
|
C4 |
N2 |
N10 |
121.148 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
116.077 |
|
H1 |
N2 |
N10 |
122.153 |
|
N2 |
N10 |
H8 |
110.617 |
|
N2 |
N10 |
H9 |
110.024 |
|
C4 |
N7 |
H5 |
119.519 |
|
C4 |
N7 |
H6 |
118.491 |
|
H5 |
N7 |
H6 |
121.845 |
|
H8 |
N10 |
H9 |
109.032 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.