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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 | -583.344942 |
| Energy at 298.15K | -583.347723 |
| HF Energy | -582.851189 |
| Nuclear repulsion energy | 254.611323 |
| 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 | 1137 | 1113 | ||||
| 2 | A1 | 841 | 823 | ||||
| 3 | A1 | 659 | 645 | ||||
| 4 | A1 | 353 | 345 | ||||
| 5 | A1 | 221 | 217 | ||||
| 6 | A2 | 113 | 111 | ||||
| 7 | B1 | 751 | 735 | ||||
| 8 | B1 | 108 | 106 | ||||
| 9 | B2 | 1493 | 1461 | ||||
| 10 | B2 | 701 | 686 | ||||
| 11 | B2 | 395 | 386 | ||||
| 12 | B2 | 361 | 354 |
| A | B | C |
|---|---|---|
| 0.19887 | 0.06702 | 0.05013 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.599 |
| O2 | 0.000 | 0.000 | 0.837 |
| O3 | 0.000 | 1.171 | -1.189 |
| O4 | 0.000 | -1.171 | -1.189 |
| Na5 | 0.000 | 2.125 | 0.724 |
| Na6 | 0.000 | -2.125 | 0.724 |
| C1 | O2 | O3 | O4 | Na5 | Na6 | |
|---|---|---|---|---|---|---|
| C1 | 1.4353 | 1.3116 | 1.3116 | 2.5029 | 2.5029 | O2 | 1.4353 | 2.3398 | 2.3398 | 2.1281 | 2.1281 | O3 | 1.3116 | 2.3398 | 2.3425 | 2.1372 | 3.8110 | O4 | 1.3116 | 2.3398 | 2.3425 | 3.8110 | 2.1372 | Na5 | 2.5029 | 2.1281 | 2.1372 | 3.8110 | 4.2502 | Na6 | 2.5029 | 2.1281 | 3.8110 | 2.1372 | 4.2502 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | Na5 | 86.956 | C1 | O2 | Na6 | 86.956 | |
| C1 | O3 | Na5 | 89.761 | C1 | O4 | Na6 | 89.761 | |
| O2 | C1 | O3 | 116.746 | O2 | C1 | O4 | 116.746 | |
| O2 | Na5 | O3 | 66.537 | O2 | Na6 | O4 | 66.537 | |
| O3 | C1 | O4 | 126.509 | Na5 | O2 | Na6 | 173.912 |