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 | -237.515633 |
Energy at 298.15K | -237.516704 |
HF Energy | -237.301759 |
Nuclear repulsion energy | 30.542788 |
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 | 3965 | 3768 | 1.60 | |||
2 | Σ | 606 | 576 | 57.96 | |||
3 | Π | 208 | 197 | 108.44 | |||
3 | Π | 208 | 197 | 108.44 |
B |
---|
0.42600 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | -1.014 |
Na2 | 0.000 | 0.000 | 0.917 |
H3 | 0.000 | 0.000 | -1.967 |
O1 | Na2 | H3 | |
---|---|---|---|
O1 | 1.9311 | 0.9525 | Na2 | 1.9311 | 2.8836 | H3 | 0.9525 | 2.8836 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na2 | O1 | H3 | 180.000 |
Electronic state