Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -452.579054 |
Energy at 298.15K | -452.580111 |
HF Energy | -452.376312 |
Nuclear repulsion energy | 41.775449 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3216 | 3055 | 23.51 | |||
2 | A' | 1292 | 1228 | 7.36 | |||
3 | A' | 840 | 798 | 61.07 |
A | B | C |
---|---|---|
18.58625 | 0.54259 | 0.52720 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.042 | 1.132 | 0.000 |
S2 | 0.042 | -0.586 | 0.000 |
H3 | -0.956 | 1.449 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.7180 | 1.0461 | S2 | 1.7180 | 2.2658 | H3 | 1.0461 | 2.2658 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 107.615 |