Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -2835.906757 |
Energy at 298.15K | -2835.904449 |
HF Energy | -2835.293720 |
Nuclear repulsion energy | 182.616328 |
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 | 1444 | 1405 | ||||
2 | Σ | 487 | 474 | ||||
3 | Π | 346 | 337 | ||||
3 | Π | 346 | 337 |
B |
---|
0.06637 |
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 | -2.168 |
Se3 | 0.000 | 0.000 | 1.124 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5785 | 1.7137 | S2 | 1.5785 | 3.2922 | Se3 | 1.7137 | 3.2922 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |