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 | -621.538823 |
Energy at 298.15K | -621.539341 |
HF Energy | -621.401985 |
Nuclear repulsion energy | 41.160861 |
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 | 363 | 341 | 53.82 |
B |
---|
0.21027 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | -1.460 |
Cl2 | 0.000 | 0.000 | 0.944 |
Na1 | Cl2 | |
---|---|---|
Na1 | 2.4041 | Cl2 | 2.4041 |
Electronic state