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 | -237.530781 |
Energy at 298.15K | -237.531893 |
HF Energy | -237.308982 |
Nuclear repulsion energy | 30.488915 |
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 | 4022 | 3821 | 6.66 | |||
2 | Σ | 602 | 572 | 59.85 | |||
3 | Π | 221 | 210 | 81.99 | |||
3 | Π | 221 | 210 | 81.99 |
B |
---|
0.42421 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | -1.018 |
Na2 | 0.000 | 0.000 | 0.920 |
H3 | 0.000 | 0.000 | -1.970 |
O1 | Na2 | H3 | |
---|---|---|---|
O1 | 1.9380 | 0.9521 | Na2 | 1.9380 | 2.8901 | H3 | 0.9521 | 2.8901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na2 | O1 | H3 | 180.000 |