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 | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -309.948758 |
Energy at 298.15K | |
HF Energy | -309.688580 |
Nuclear repulsion energy | 67.194172 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1080 | 1038 | 0.11 | |||
2 | A1 | 473 | 455 | 47.83 | |||
3 | B2 | 387 | 372 | 0.27 |
A | B | C |
---|---|---|
0.98313 | 0.32056 | 0.24174 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.175 |
O2 | 0.000 | 0.732 | -0.808 |
O3 | 0.000 | -0.732 | -0.808 |
Na1 | O2 | O3 | |
---|---|---|---|
Na1 | 2.1136 | 2.1136 | O2 | 2.1136 | 1.4643 | O3 | 2.1136 | 1.4643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | O3 | 69.733 | Na1 | O3 | O2 | 69.733 | |
O2 | Na1 | O3 | 40.533 |