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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
mPW1PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.6105 |
-1.6763 |
0.0005 |
|
0.6079 |
-1.6771 |
0.0192 |
| N2 |
-0.8579 |
-0.6996 |
-0.0013 |
|
0.8568 |
-0.7009 |
0.0070 |
| S3 |
1.7559 |
-0.3540 |
0.0003 |
|
-1.7565 |
-0.3512 |
0.0027 |
| C4 |
0.1716 |
0.1863 |
-0.0003 |
|
-0.1713 |
0.1865 |
-0.0024 |
| H5 |
-1.1651 |
1.7176 |
-0.0002 |
|
1.1678 |
1.7157 |
-0.0180 |
| H6 |
0.5300 |
2.1728 |
0.0006 |
|
-0.5266 |
2.1735 |
-0.0235 |
| N7 |
-0.1880 |
1.4749 |
-0.0002 |
|
0.1902 |
1.4745 |
-0.0161 |
| H8 |
-2.6585 |
-0.6011 |
0.8272 |
|
2.6570 |
-0.5961 |
0.8358 |
| H9 |
-2.6608 |
-0.6014 |
-0.8244 |
|
2.6605 |
-0.6145 |
-0.8157 |
| N10 |
-2.1769 |
-0.2704 |
0.0006 |
|
2.1765 |
-0.2738 |
0.0053 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
1.0076 |
2.7108 |
2.0201 |
3.4389 |
4.0145 |
3.1794 |
2.4564 |
2.4575 |
2.1048 |
| N2 |
1.0076 |
| 2.6365 |
1.3581 |
2.4366 |
3.1901 |
2.2753 |
1.9846 |
1.9844 |
1.3871 |
| S3 |
2.7108 |
2.6365 |
| 1.6740 |
3.5811 |
2.8085 |
2.6690 |
4.4980 |
4.4999 |
3.9338 |
| C4 |
2.0201 |
1.3581 |
1.6740 |
| 2.0327 |
2.0186 |
1.3379 |
3.0519 |
3.0532 |
2.3925 |
| H5 |
3.4389 |
2.4366 |
3.5811 |
2.0327 |
| 1.7551 |
1.0068 |
2.8795 |
2.8800 |
2.2307 |
| H6 |
4.0145 |
3.1901 |
2.8085 |
2.0186 |
1.7551 |
|
1.0012 |
4.3063 |
4.3079 |
3.6465 |
| N7 |
3.1794 |
2.2753 |
2.6690 |
1.3379 |
1.0068 |
1.0012 |
| 3.3314 |
3.3325 |
2.6462 |
| H8 |
2.4564 |
1.9846 |
4.4980 |
3.0519 |
2.8795 |
4.3063 |
3.3314 |
| 1.6516 |
1.0122 |
| H9 |
2.4575 |
1.9844 |
4.4999 |
3.0532 |
2.8800 |
4.3079 |
3.3325 |
1.6516 |
|
1.0121 |
| N10 |
2.1048 |
1.3871 |
3.9338 |
2.3925 |
2.2307 |
3.6465 |
2.6462 |
1.0122 |
1.0121 |
|
Maximum atom distance is 4.4999Å
between atoms S3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
120.459 |
|
N2 |
C4 |
N7 |
115.125 |
|
S3 |
C4 |
N7 |
124.416 |
|
C4 |
N2 |
N10 |
121.265 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
116.502 |
|
H1 |
N2 |
N10 |
122.232 |
|
N2 |
N10 |
H8 |
110.642 |
|
N2 |
N10 |
H9 |
110.628 |
|
C4 |
N7 |
H5 |
119.537 |
|
C4 |
N7 |
H6 |
118.603 |
|
H5 |
N7 |
H6 |
121.861 |
|
H8 |
N10 |
H9 |
109.354 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.