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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/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.6149 |
-1.6726 |
0.0376 |
|
0.6570 |
-1.6565 |
0.0421 |
| N2 |
-0.8603 |
-0.7004 |
-0.0717 |
|
0.8776 |
-0.6787 |
-0.0709 |
| S3 |
1.7568 |
-0.3566 |
0.0146 |
|
-1.7472 |
-0.4007 |
0.0188 |
| C4 |
0.1738 |
0.1860 |
-0.0205 |
|
-0.1785 |
0.1815 |
-0.0208 |
| H5 |
-1.1599 |
1.7206 |
-0.0334 |
|
1.1161 |
1.7492 |
-0.0411 |
| H6 |
0.5402 |
2.1726 |
-0.0066 |
|
-0.5949 |
2.1582 |
-0.0129 |
| N7 |
-0.1828 |
1.4779 |
-0.0000 |
|
0.1455 |
1.4820 |
-0.0052 |
| H8 |
-2.5934 |
-0.5747 |
0.9079 |
|
2.6086 |
-0.5061 |
0.9053 |
| H9 |
-2.7280 |
-0.6378 |
-0.7381 |
|
2.7420 |
-0.5712 |
-0.7406 |
| N10 |
-2.1848 |
-0.2659 |
0.0321 |
|
2.1909 |
-0.2106 |
0.0292 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
1.0087 |
2.7125 |
2.0199 |
3.4375 |
4.0152 |
3.1802 |
2.4243 |
2.4774 |
2.1079 |
| N2 |
1.0087 |
| 2.6410 |
1.3630 |
2.4398 |
3.1968 |
2.2823 |
1.9948 |
1.9840 |
1.3978 |
| S3 |
2.7125 |
2.6410 |
| 1.6738 |
3.5811 |
2.8066 |
2.6698 |
4.4464 |
4.5562 |
3.9427 |
| C4 |
2.0199 |
1.3630 |
1.6738 |
| 2.0332 |
2.0201 |
1.3403 |
3.0163 |
3.1006 |
2.4021 |
| H5 |
3.4375 |
2.4398 |
3.5811 |
2.0332 |
| 1.7594 |
1.0074 |
2.8652 |
2.9184 |
2.2362 |
| H6 |
4.0152 |
3.1968 |
2.8066 |
2.0201 |
1.7594 |
|
1.0027 |
4.2666 |
4.3720 |
3.6570 |
| N7 |
3.1802 |
2.2823 |
2.6698 |
1.3403 |
1.0074 |
1.0027 |
| 3.2937 |
3.3909 |
2.6551 |
| H8 |
2.4243 |
1.9948 |
4.4464 |
3.0163 |
2.8652 |
4.2666 |
3.2937 |
| 1.6527 |
1.0146 |
| H9 |
2.4774 |
1.9840 |
4.5562 |
3.1006 |
2.9184 |
4.3720 |
3.3909 |
1.6527 |
|
1.0131 |
| N10 |
2.1079 |
1.3978 |
3.9427 |
2.4021 |
2.2362 |
3.6570 |
2.6551 |
1.0146 |
1.0131 |
|
Maximum atom distance is 4.5562Å
between atoms S3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
120.497 |
|
N2 |
C4 |
N7 |
115.185 |
|
S3 |
C4 |
N7 |
124.318 |
|
C4 |
N2 |
N10 |
120.928 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
115.993 |
|
H1 |
N2 |
N10 |
121.469 |
|
N2 |
N10 |
H8 |
110.555 |
|
N2 |
N10 |
H9 |
109.724 |
|
C4 |
N7 |
H5 |
119.328 |
|
C4 |
N7 |
H6 |
118.411 |
|
H5 |
N7 |
H6 |
122.160 |
|
H8 |
N10 |
H9 |
109.178 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.