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 | -237.551699 |
Energy at 298.15K | -237.552907 |
HF Energy | -237.327201 |
Nuclear repulsion energy | 30.097758 |
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 | 4004 | 3795 | 8.90 | |||
2 | Σ | 562 | 533 | 70.36 | |||
3 | Π | 266 | 252 | 114.37 | |||
3 | Π | 266 | 252 | 114.37 |
B |
---|
0.41208 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | -1.034 |
Na2 | 0.000 | 0.000 | 0.933 |
H3 | 0.000 | 0.000 | -1.988 |
O1 | Na2 | H3 | |
---|---|---|---|
O1 | 1.9676 | 0.9539 | Na2 | 1.9676 | 2.9215 | H3 | 0.9539 | 2.9215 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na2 | O1 | H3 | 180.000 |