All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -602.419514 |
Energy at 298.15K | |
HF Energy | -601.630278 |
Nuclear repulsion energy | 225.374001 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-0.615 |
-1.675 |
-0.000 |
N2 |
-0.859 |
-0.700 |
-0.000 |
S3 |
1.762 |
-0.355 |
0.000 |
C4 |
0.169 |
0.184 |
-0.000 |
H5 |
-1.156 |
1.737 |
0.001 |
H6 |
0.539 |
2.166 |
0.001 |
N7 |
-0.186 |
1.476 |
-0.000 |
H8 |
-2.667 |
-0.606 |
0.825 |
H9 |
-2.667 |
-0.606 |
-0.825 |
N10 |
-2.189 |
-0.268 |
0.000 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
S3 |
C4 |
H5 |
H6 |
N7 |
H8 |
H9 |
N10 |
H1 | | 1.0055 | 2.7198 | 2.0181 | 3.4551 | 4.0109 | 3.1806 | 2.4562 | 2.4566 | 2.1113 |
N2 | 1.0055 | | 2.6437 | 1.3557 | 2.4550 | 3.1884 | 2.2775 | 1.9897 | 1.9898 | 1.3987 | S3 | 2.7198 | 2.6437 | | 1.6817 | 3.5907 | 2.8018 | 2.6737 | 4.5123 | 4.5127 | 3.9525 | C4 | 2.0181 | 1.3557 | 1.6817 | | 2.0418 | 2.0161 | 1.3402 | 3.0576 | 3.0577 | 2.4015 | H5 | 3.4551 | 2.4550 | 3.5907 | 2.0418 | | 1.7485 | 1.0044 | 2.9075 | 2.9075 | 2.2557 | H6 | 4.0109 | 3.1884 | 2.8018 | 2.0161 | 1.7485 | | 1.0008 | 4.3177 | 4.3177 | 3.6562 | N7 | 3.1806 | 2.2775 | 2.6737 | 1.3402 | 1.0044 | 1.0008 | | 3.3425 | 3.3420 | 2.6561 | H8 | 2.4562 | 1.9897 | 4.5123 | 3.0576 | 2.9075 | 4.3177 | 3.3425 | | 1.6501 | 1.0115 | H9 | 2.4566 | 1.9898 | 4.5127 | 3.0577 | 2.9075 | 4.3177 | 3.3420 | 1.6501 | | 1.0115 | N10 | 2.1113 | 1.3987 | 3.9525 | 2.4015 | 2.2557 | 3.6562 | 2.6561 | 1.0115 | 1.0115 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N2 |
C4 |
116.668 |
|
H1 |
N2 |
N10 |
121.991 |
N2 |
C4 |
S3 |
120.633 |
|
N2 |
C4 |
N7 |
115.304 |
N2 |
N10 |
H8 |
110.252 |
|
N2 |
N10 |
H9 |
110.257 |
S3 |
C4 |
N7 |
124.063 |
|
C4 |
N2 |
N10 |
121.341 |
C4 |
N7 |
H5 |
120.438 |
|
C4 |
N7 |
H6 |
118.185 |
H5 |
N7 |
H6 |
121.377 |
|
H8 |
N10 |
H9 |
109.309 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability