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 | -2822.373050 |
Energy at 298.15K | -2822.370769 |
HF Energy | -2821.990950 |
Nuclear repulsion energy | 183.167978 |
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 | 1520 | 1441 | 435.66 | |||
2 | Σ | 518 | 491 | 0.05 | |||
3 | Π | 351 | 333 | 4.15 | |||
3 | Π | 351 | 333 | 4.15 |
B |
---|
0.06683 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.594 |
S2 | 0.000 | 0.000 | -2.159 |
Se3 | 0.000 | 0.000 | 1.121 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5650 | 1.7151 | S2 | 1.5650 | 3.2801 | Se3 | 1.7151 | 3.2801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |