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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
BLYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.5934 |
-1.7312 |
-0.0008 |
|
0.5920 |
-1.7316 |
0.0172 |
| N2 |
-0.8490 |
-0.7362 |
-0.0003 |
|
0.8484 |
-0.7369 |
0.0075 |
| S3 |
1.7967 |
-0.3403 |
0.0001 |
|
-1.7969 |
-0.3388 |
0.0029 |
| C4 |
0.1877 |
0.1888 |
-0.0001 |
|
-0.1876 |
0.1889 |
-0.0021 |
| H5 |
-1.2366 |
1.6550 |
0.0005 |
|
1.2379 |
1.6540 |
-0.0160 |
| H6 |
0.4727 |
2.2300 |
0.0012 |
|
-0.4710 |
2.2302 |
-0.0218 |
| N7 |
-0.2220 |
1.4856 |
-0.0003 |
|
0.2232 |
1.4853 |
-0.0155 |
| H8 |
-2.7139 |
-0.6068 |
0.8508 |
|
2.7131 |
-0.6001 |
0.8581 |
| H9 |
-2.7141 |
-0.6049 |
-0.8507 |
|
2.7140 |
-0.6157 |
-0.8434 |
| N10 |
-2.2272 |
-0.2680 |
0.0004 |
|
2.2270 |
-0.2697 |
0.0040 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
| H1 |
|
1.0273 |
2.7654 |
2.0728 |
3.4468 |
4.1022 |
3.2382 |
2.5468 |
2.5473 |
2.1933 |
| N2 |
1.0273 |
| 2.6751 |
1.3894 |
2.4225 |
3.2474 |
2.3086 |
2.0540 |
2.0540 |
1.4556 |
| S3 |
2.7654 |
2.6751 |
| 1.6937 |
3.6307 |
2.8912 |
2.7219 |
4.5978 |
4.5979 |
4.0246 |
| C4 |
2.0728 |
1.3894 |
1.6937 |
| 2.0441 |
2.0610 |
1.3600 |
3.1267 |
3.1263 |
2.4578 |
| H5 |
3.4468 |
2.4225 |
3.6307 |
2.0441 |
| 1.8035 |
1.0287 |
2.8321 |
2.8310 |
2.1632 |
| H6 |
4.1022 |
3.2474 |
2.8912 |
2.0610 |
1.8035 |
|
1.0182 |
4.3501 |
4.3495 |
3.6783 |
| N7 |
3.2382 |
2.3086 |
2.7219 |
1.3600 |
1.0287 |
1.0182 |
| 3.3633 |
3.3621 |
2.6639 |
| H8 |
2.5468 |
2.0540 |
4.5978 |
3.1267 |
2.8321 |
4.3501 |
3.3633 |
| 1.7015 |
1.0367 |
| H9 |
2.5473 |
2.0540 |
4.5979 |
3.1263 |
2.8310 |
4.3495 |
3.3621 |
1.7015 |
|
1.0367 |
| N10 |
2.1933 |
1.4556 |
4.0246 |
2.4578 |
2.1632 |
3.6783 |
2.6639 |
1.0367 |
1.0367 |
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Maximum atom distance is 4.5979Å
between atoms S3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
S3 |
120.055 |
|
N2 |
C4 |
N7 |
114.210 |
|
S3 |
C4 |
N7 |
125.735 |
|
C4 |
N2 |
N10 |
119.493 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
117.336 |
|
H1 |
N2 |
N10 |
123.171 |
|
N2 |
N10 |
H8 |
109.861 |
|
N2 |
N10 |
H9 |
109.862 |
|
C4 |
N7 |
H5 |
117.012 |
|
C4 |
N7 |
H6 |
119.442 |
|
H5 |
N7 |
H6 |
123.546 |
|
H8 |
N10 |
H9 |
110.291 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.