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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.046590 |
| HF Energy | 0.046590 |
| Nuclear repulsion energy | 31.018306 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 2636 | 2800 | 3.36 | |||
| 2 | A' | 1786 | 1897 | 42.87 | |||
| 3 | A' | 1440 | 1529 | 13.62 |
| A | B | C |
|---|---|---|
| 21.18960 | 1.43542 | 1.34435 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.893 | 0.996 | 0.000 |
| N2 | 0.060 | 0.568 | 0.000 |
| O3 | 0.060 | -0.621 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0446 | 1.8769 | N2 | 1.0446 | 1.1889 | O3 | 1.8769 | 1.1889 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 114.195 |