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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 | -276.740891 |
| Energy at 298.15K | -276.744518 |
| HF Energy | -276.335334 |
| Nuclear repulsion energy | 71.675284 |
| 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 | 2818 | ||||
| 2 | A1 | 1539 | 1503 | ||||
| 3 | A1 | 1213 | 1185 | ||||
| 4 | A1 | 485 | 474 | ||||
| 5 | E | 2910 | 2843 | ||||
| 5 | E | 2910 | 2843 | ||||
| 6 | E | 1540 | 1505 | ||||
| 6 | E | 1540 | 1505 | ||||
| 7 | E | 1203 | 1176 | ||||
| 7 | E | 1203 | 1176 | ||||
| 8 | E | 99 | 97 | ||||
| 8 | E | 99 | 97 |
| A | B | C |
|---|---|---|
| 5.23709 | 0.14475 | 0.14475 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Na1 | 0.000 | 0.000 | 1.708 |
| O2 | 0.000 | 0.000 | -0.291 |
| C3 | 0.000 | 0.000 | -1.685 |
| H4 | 0.000 | 1.032 | -2.117 |
| H5 | 0.894 | -0.516 | -2.117 |
| H6 | -0.894 | -0.516 | -2.117 |
| Na1 | O2 | C3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Na1 | 1.9985 | 3.3928 | 3.9619 | 3.9619 | 3.9619 | O2 | 1.9985 | 1.3943 | 2.0980 | 2.0980 | 2.0980 | C3 | 3.3928 | 1.3943 | 1.1188 | 1.1188 | 1.1188 | H4 | 3.9619 | 2.0980 | 1.1188 | 1.7871 | 1.7871 | H5 | 3.9619 | 2.0980 | 1.1188 | 1.7871 | 1.7871 | H6 | 3.9619 | 2.0980 | 1.1188 | 1.7871 | 1.7871 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 112.737 | |
| O2 | C3 | H5 | 112.737 | O2 | C3 | H6 | 112.737 | |
| H4 | C3 | H5 | 106.017 | H4 | C3 | H6 | 106.017 | |
| H5 | C3 | H6 | 106.017 |