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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -276.756127 |
| Energy at 298.15K | -276.759827 |
| HF Energy | -276.358623 |
| Nuclear repulsion energy | 72.338310 |
| 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 | 2879 | 2773 | ||||
| 2 | A1 | 1514 | 1458 | ||||
| 3 | A1 | 1185 | 1141 | ||||
| 4 | A1 | 452 | 435 | ||||
| 5 | E | 2900 | 2792 | ||||
| 5 | E | 2900 | 2792 | ||||
| 6 | E | 1494 | 1439 | ||||
| 6 | E | 1494 | 1439 | ||||
| 7 | E | 1195 | 1151 | ||||
| 7 | E | 1195 | 1151 | ||||
| 8 | E | 110 | 106 | ||||
| 8 | E | 110 | 106 |
| A | B | C |
|---|---|---|
| 5.35677 | 0.14732 | 0.14732 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Na1 | 0.000 | 0.000 | 1.694 |
| O2 | 0.000 | 0.000 | -0.290 |
| C3 | 0.000 | 0.000 | -1.668 |
| H4 | 0.000 | 1.020 | -2.103 |
| H5 | 0.884 | -0.510 | -2.103 |
| H6 | -0.884 | -0.510 | -2.103 |
| Na1 | O2 | C3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Na1 | 1.9833 | 3.3612 | 3.9312 | 3.9312 | 3.9312 | O2 | 1.9833 | 1.3779 | 2.0805 | 2.0805 | 2.0805 | C3 | 3.3612 | 1.3779 | 1.1092 | 1.1092 | 1.1092 | H4 | 3.9312 | 2.0805 | 1.1092 | 1.7671 | 1.7671 | H5 | 3.9312 | 2.0805 | 1.1092 | 1.7671 | 1.7671 | H6 | 3.9312 | 2.0805 | 1.1092 | 1.7671 | 1.7671 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.105 | |
| O2 | C3 | H5 | 113.105 | O2 | C3 | H6 | 113.105 | |
| H4 | C3 | H5 | 105.606 | H4 | C3 | H6 | 105.606 | |
| H5 | C3 | H6 | 105.606 |