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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -587.339195 |
| Energy at 298.15K | -587.342000 |
| HF Energy | -586.414905 |
| Nuclear repulsion energy | 253.615164 |
| 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 | 1330 | 1290 | ||||
| 2 | A1 | 995 | 965 | ||||
| 3 | A1 | 701 | 680 | ||||
| 4 | A1 | 348 | 338 | ||||
| 5 | A1 | 189 | 184 | ||||
| 6 | A2 | 101 | 98 | ||||
| 7 | B1 | 859 | 833 | ||||
| 8 | B1 | 105 | 102 | ||||
| 9 | B2 | 1563 | 1516 | ||||
| 10 | B2 | 728 | 707 | ||||
| 11 | B2 | 372 | 361 | ||||
| 12 | B2 | 349 | 339 |
| A | B | C |
|---|---|---|
| 0.20610 | 0.06295 | 0.04822 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.570 |
| O2 | 0.000 | 0.000 | 0.785 |
| O3 | 0.000 | 1.128 | -1.173 |
| O4 | 0.000 | -1.128 | -1.173 |
| Na5 | 0.000 | 2.222 | 0.723 |
| Na6 | 0.000 | -2.222 | 0.723 |
| C1 | O2 | O3 | O4 | Na5 | Na6 | |
|---|---|---|---|---|---|---|
| C1 | 1.3556 | 1.2792 | 1.2792 | 2.5714 | 2.5714 | O2 | 1.3556 | 2.2599 | 2.2599 | 2.2232 | 2.2232 | O3 | 1.2792 | 2.2599 | 2.2569 | 2.1889 | 3.8500 | O4 | 1.2792 | 2.2599 | 2.2569 | 3.8500 | 2.1889 | Na5 | 2.5714 | 2.2232 | 2.1889 | 3.8500 | 4.4446 | Na6 | 2.5714 | 2.2232 | 3.8500 | 2.1889 | 4.4446 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | Na5 | 88.400 | C1 | O2 | Na6 | 88.400 | |
| C1 | O3 | Na5 | 91.887 | C1 | O4 | Na6 | 91.887 | |
| O2 | C1 | O3 | 118.096 | O2 | C1 | O4 | 118.096 | |
| O2 | Na5 | O3 | 61.617 | O2 | Na6 | O4 | 61.617 | |
| O3 | C1 | O4 | 123.809 | Na5 | O2 | Na6 | 176.800 |