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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 | -276.652489 |
| Energy at 298.15K | -276.656172 |
| HF Energy | -276.302046 |
| Nuclear repulsion energy | 72.688439 |
| 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 | 2884 | 2754 | ||||
| 2 | A1 | 1539 | 1469 | ||||
| 3 | A1 | 1213 | 1158 | ||||
| 4 | A1 | 485 | 463 | ||||
| 5 | E | 2910 | 2779 | ||||
| 5 | E | 2910 | 2779 | ||||
| 6 | E | 1540 | 1471 | ||||
| 6 | E | 1540 | 1471 | ||||
| 7 | E | 1203 | 1149 | ||||
| 7 | E | 1203 | 1149 | ||||
| 8 | E | 99 | 95 | ||||
| 8 | E | 99 | 95 |
| A | B | C |
|---|---|---|
| 5.31882 | 0.14971 | 0.14971 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Na1 | 0.000 | 0.000 | 1.677 |
| O2 | 0.000 | 0.000 | -0.276 |
| C3 | 0.000 | 0.000 | -1.658 |
| H4 | 0.000 | 1.024 | -2.096 |
| H5 | 0.887 | -0.512 | -2.096 |
| H6 | -0.887 | -0.512 | -2.096 |
| Na1 | O2 | C3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Na1 | 1.9536 | 3.3354 | 3.9099 | 3.9099 | 3.9099 | O2 | 1.9536 | 1.3818 | 2.0881 | 2.0881 | 2.0881 | C3 | 3.3354 | 1.3818 | 1.1136 | 1.1136 | 1.1136 | H4 | 3.9099 | 2.0881 | 1.1136 | 1.7734 | 1.7734 | H5 | 3.9099 | 2.0881 | 1.1136 | 1.7734 | 1.7734 | H6 | 3.9099 | 2.0881 | 1.1136 | 1.7734 | 1.7734 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.164 | |
| O2 | C3 | H5 | 113.164 | O2 | C3 | H6 | 113.164 | |
| H4 | C3 | H5 | 105.539 | H4 | C3 | H6 | 105.539 | |
| H5 | C3 | H6 | 105.539 |