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 | 2Π |
hartrees | |
---|---|
Energy at 0K | -2740.855849 |
Energy at 298.15K | -2740.854387 |
HF Energy | -2740.551000 |
Nuclear repulsion energy | 131.897196 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
Σ | 590 | 563 |
B |
---|
0.18039 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | -1.420 |
Se2 | 0.000 | 0.000 | 0.626 |
P1 | Se2 | |
---|---|---|
P1 | 2.0461 | Se2 | 2.0461 |