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 | -28.040534 |
Energy at 298.15K | -28.041654 |
HF Energy | -28.027466 |
Nuclear repulsion energy | 1.278309 |
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 | 112 | 108 | 0.70 |
B |
---|
0.08399 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | -2.360 |
K2 | 0.000 | 0.000 | 1.366 |
Na1 | K2 | |
---|---|---|
Na1 | 3.7257 | K2 | 3.7257 |