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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -2835.582840 |
Energy at 298.15K | -2835.580570 |
HF Energy | -2835.187735 |
Nuclear repulsion energy | 183.978808 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1524 | 1448 | 545.85 | |||
2 | Σ | 526 | 499 | 0.27 | |||
3 | Π | 350 | 333 | 6.82 | |||
3 | Π | 350 | 333 | 6.82 |
B |
---|
0.06740 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.589 |
S2 | 0.000 | 0.000 | -2.151 |
Se3 | 0.000 | 0.000 | 1.116 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5619 | 1.7047 | S2 | 1.5619 | 3.2666 | Se3 | 1.7047 | 3.2666 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |