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 | -236.003061 |
Energy at 298.15K | -236.004497 |
HF Energy | -235.868493 |
Nuclear repulsion energy | 31.162615 |
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 | 3643 | 3478 | 1.54 | |||
2 | Σ | 672 | 642 | 20.15 | |||
3 | Π | 336 | 321 | 81.91 | |||
3 | Π | 336 | 321 | 81.91 |
B |
---|
0.44945 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | -0.983 |
Na2 | 0.000 | 0.000 | 0.894 |
H3 | 0.000 | 0.000 | -1.965 |
O1 | Na2 | H3 | |
---|---|---|---|
O1 | 1.8768 | 0.9815 | Na2 | 1.8768 | 2.8583 | H3 | 0.9815 | 2.8583 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na2 | O1 | H3 | 180.000 |
Electronic state