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 | -2833.433436 |
Energy at 298.15K | -2833.431374 |
HF Energy | -2832.972907 |
Nuclear repulsion energy | 184.265580 |
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 | 1483 | 1483 | ||||
2 | Σ | 524 | 524 | ||||
3 | Π | 463 | 463 | ||||
3 | Π | 463 | 463 |
B |
---|
0.06759 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.585 |
S2 | 0.000 | 0.000 | -2.148 |
Se3 | 0.000 | 0.000 | 1.114 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5629 | 1.6994 | S2 | 1.5629 | 3.2623 | Se3 | 1.6994 | 3.2623 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |