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 | -621.608432 |
Energy at 298.15K | -621.608934 |
HF Energy | -621.438639 |
Nuclear repulsion energy | 40.819261 |
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 | 345 | 333 | 56.03 |
B |
---|
0.20680 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | -1.472 |
Cl2 | 0.000 | 0.000 | 0.952 |
Na1 | Cl2 | |
---|---|---|
Na1 | 2.4243 | Cl2 | 2.4243 |